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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:51 UTC
Update Date2022-03-07 02:51:50 UTC
HMDB IDHMDB0015022
Secondary Accession Numbers
  • HMDB15022
Metabolite Identification
Common NameRisedronate
DescriptionRisedronate is only found in individuals that have used or taken this drug. It is a bisphosphonate used to strengthen bone, treat or prevent osteoporosis, and treat Paget's disease of bone.The action of risedronate on bone tissue is based partly on its affinity for hydroxyapatite, which is part of the mineral matrix of bone. Risedronate also targets farnesyl pyrophosphate (FPP) synthase. Nitrogen-containing bisphosphonates (such as pamidronate, alendronate, risedronate, ibandronate and zoledronate) appear to act as analogues of isoprenoid diphosphate lipids, thereby inhibiting FPP synthase, an enzyme in the mevalonate pathway. Inhibition of this enzyme in osteoclasts prevents the biosynthesis of isoprenoid lipids (FPP and GGPP) that are essential for the post-translational farnesylation and geranylgeranylation of small GTPase signalling proteins. This activity inhibits osteoclast activity and reduces bone resorption and turnover. In postmenopausal women, it reduces the elevated rate of bone turnover, leading to, on average, a net gain in bone mass.
Structure
Data?1582753249
Synonyms
ValueSource
RidronKegg
Risedronic acidGenerator
NE-58095HMDB
ActonelHMDB
2-(3-Pyridinyl)-1-hydroxyethylidene-bisphosphonateHMDB
Risedronate sodiumHMDB
1-Hydroxy-2-(3-pyridyl)ethylidene diphosphonateHMDB
AtelviaHMDB
Sodium, bisphosphate risedronateHMDB
Sodium, risedronateHMDB
Bisphosphate risedronate sodiumHMDB
2-(3-Pyridinyl)-1-hydroxyethylidenebisphosphonateHMDB
Acid, risedronicHMDB
Risedronate sodium, bisphosphateHMDB
Risedronic acid, monosodium saltHMDB
Risedronate sodium, bisphosphonateHMDB
Bisphosphonate risedronate sodiumHMDB
Sodium, bisphosphonate risedronateHMDB
Chemical FormulaC7H11NO7P2
Average Molecular Weight283.1123
Monoisotopic Molecular Weight283.001074735
IUPAC Name[1-hydroxy-1-phosphono-2-(pyridin-3-yl)ethyl]phosphonic acid
Traditional Namerisedronate
CAS Registry Number105462-24-6
SMILES
OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
InChI Identifier
InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)
InChI KeyIIDJRNMFWXDHID-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphonic acids and derivatives
Sub ClassBisphosphonates
Direct ParentBisphosphonates
Alternative Parents
Substituents
  • Bisphosphonate
  • Pyridine
  • Heteroaromatic compound
  • Organophosphonic acid
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organophosphorus compound
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility10.4 g/LNot Available
LogP-3.6Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility10.4 g/LALOGPS
logP-0.75ALOGPS
logP-3.3ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)0.68ChemAxon
pKa (Strongest Basic)4.91ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area148.18 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity57.12 m³·mol⁻¹ChemAxon
Polarizability21.91 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+161.53331661259
DarkChem[M-H]-155.60531661259
DeepCCS[M+H]+147.06230932474
DeepCCS[M-H]-144.66630932474
DeepCCS[M-2H]-177.85630932474
DeepCCS[M+Na]+153.03530932474
AllCCS[M+H]+159.332859911
AllCCS[M+H-H2O]+155.932859911
AllCCS[M+NH4]+162.532859911
AllCCS[M+Na]+163.532859911
AllCCS[M-H]-150.032859911
AllCCS[M+Na-2H]-150.332859911
AllCCS[M+HCOO]-150.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
RisedronateOC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O3498.8Standard polar33892256
RisedronateOC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O2058.0Standard non polar33892256
RisedronateOC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O2519.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Risedronate,1TMS,isomer #1C[Si](C)(C)OC(CC1=CC=CN=C1)(P(=O)(O)O)P(=O)(O)O2533.4Semi standard non polar33892256
Risedronate,1TMS,isomer #2C[Si](C)(C)OP(=O)(O)C(O)(CC1=CC=CN=C1)P(=O)(O)O2519.1Semi standard non polar33892256
Risedronate,2TMS,isomer #1C[Si](C)(C)OC(CC1=CC=CN=C1)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C2492.1Semi standard non polar33892256
Risedronate,2TMS,isomer #1C[Si](C)(C)OC(CC1=CC=CN=C1)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C2316.7Standard non polar33892256
Risedronate,2TMS,isomer #1C[Si](C)(C)OC(CC1=CC=CN=C1)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C3193.7Standard polar33892256
Risedronate,2TMS,isomer #2C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CC1=CC=CN=C1)P(=O)(O)O2466.8Semi standard non polar33892256
Risedronate,2TMS,isomer #2C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CC1=CC=CN=C1)P(=O)(O)O2364.0Standard non polar33892256
Risedronate,2TMS,isomer #2C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CC1=CC=CN=C1)P(=O)(O)O3050.4Standard polar33892256
Risedronate,2TMS,isomer #3C[Si](C)(C)OP(=O)(O)C(O)(CC1=CC=CN=C1)P(=O)(O)O[Si](C)(C)C2476.6Semi standard non polar33892256
Risedronate,2TMS,isomer #3C[Si](C)(C)OP(=O)(O)C(O)(CC1=CC=CN=C1)P(=O)(O)O[Si](C)(C)C2343.6Standard non polar33892256
Risedronate,2TMS,isomer #3C[Si](C)(C)OP(=O)(O)C(O)(CC1=CC=CN=C1)P(=O)(O)O[Si](C)(C)C3107.1Standard polar33892256
Risedronate,3TMS,isomer #1C[Si](C)(C)OC(CC1=CC=CN=C1)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C2469.5Semi standard non polar33892256
Risedronate,3TMS,isomer #1C[Si](C)(C)OC(CC1=CC=CN=C1)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C2333.7Standard non polar33892256
Risedronate,3TMS,isomer #1C[Si](C)(C)OC(CC1=CC=CN=C1)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C2950.6Standard polar33892256
Risedronate,3TMS,isomer #2C[Si](C)(C)OC(CC1=CC=CN=C1)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2486.1Semi standard non polar33892256
Risedronate,3TMS,isomer #2C[Si](C)(C)OC(CC1=CC=CN=C1)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2363.8Standard non polar33892256
Risedronate,3TMS,isomer #2C[Si](C)(C)OC(CC1=CC=CN=C1)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2890.5Standard polar33892256
Risedronate,3TMS,isomer #3C[Si](C)(C)OP(=O)(O)C(O)(CC1=CC=CN=C1)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2445.7Semi standard non polar33892256
Risedronate,3TMS,isomer #3C[Si](C)(C)OP(=O)(O)C(O)(CC1=CC=CN=C1)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2386.7Standard non polar33892256
Risedronate,3TMS,isomer #3C[Si](C)(C)OP(=O)(O)C(O)(CC1=CC=CN=C1)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2887.8Standard polar33892256
Risedronate,4TMS,isomer #1C[Si](C)(C)OC(CC1=CC=CN=C1)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2469.9Semi standard non polar33892256
Risedronate,4TMS,isomer #1C[Si](C)(C)OC(CC1=CC=CN=C1)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2375.9Standard non polar33892256
Risedronate,4TMS,isomer #1C[Si](C)(C)OC(CC1=CC=CN=C1)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2731.7Standard polar33892256
Risedronate,4TMS,isomer #2C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CC1=CC=CN=C1)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2435.0Semi standard non polar33892256
Risedronate,4TMS,isomer #2C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CC1=CC=CN=C1)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2420.2Standard non polar33892256
Risedronate,4TMS,isomer #2C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CC1=CC=CN=C1)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2695.1Standard polar33892256
Risedronate,5TMS,isomer #1C[Si](C)(C)OC(CC1=CC=CN=C1)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2503.2Semi standard non polar33892256
Risedronate,5TMS,isomer #1C[Si](C)(C)OC(CC1=CC=CN=C1)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2428.4Standard non polar33892256
Risedronate,5TMS,isomer #1C[Si](C)(C)OC(CC1=CC=CN=C1)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2569.1Standard polar33892256
Risedronate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CC1=CC=CN=C1)(P(=O)(O)O)P(=O)(O)O2810.6Semi standard non polar33892256
Risedronate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CC1=CC=CN=C1)P(=O)(O)O2789.4Semi standard non polar33892256
Risedronate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CC1=CC=CN=C1)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C2980.5Semi standard non polar33892256
Risedronate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CC1=CC=CN=C1)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C2706.9Standard non polar33892256
Risedronate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CC1=CC=CN=C1)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C3410.1Standard polar33892256
Risedronate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)(CC1=CC=CN=C1)P(=O)(O)O2964.8Semi standard non polar33892256
Risedronate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)(CC1=CC=CN=C1)P(=O)(O)O2733.4Standard non polar33892256
Risedronate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)(CC1=CC=CN=C1)P(=O)(O)O3339.2Standard polar33892256
Risedronate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CC1=CC=CN=C1)P(=O)(O)O[Si](C)(C)C(C)(C)C2956.0Semi standard non polar33892256
Risedronate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CC1=CC=CN=C1)P(=O)(O)O[Si](C)(C)C(C)(C)C2731.3Standard non polar33892256
Risedronate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CC1=CC=CN=C1)P(=O)(O)O[Si](C)(C)C(C)(C)C3382.0Standard polar33892256
Risedronate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CC1=CC=CN=C1)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C3126.5Semi standard non polar33892256
Risedronate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CC1=CC=CN=C1)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C2823.0Standard non polar33892256
Risedronate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CC1=CC=CN=C1)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C3246.3Standard polar33892256
Risedronate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CC1=CC=CN=C1)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3148.8Semi standard non polar33892256
Risedronate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CC1=CC=CN=C1)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2841.7Standard non polar33892256
Risedronate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CC1=CC=CN=C1)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3193.6Standard polar33892256
Risedronate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CC1=CC=CN=C1)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3100.2Semi standard non polar33892256
Risedronate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CC1=CC=CN=C1)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2854.6Standard non polar33892256
Risedronate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CC1=CC=CN=C1)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3207.5Standard polar33892256
Risedronate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CC1=CC=CN=C1)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3274.6Semi standard non polar33892256
Risedronate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CC1=CC=CN=C1)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2951.9Standard non polar33892256
Risedronate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CC1=CC=CN=C1)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3093.4Standard polar33892256
Risedronate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)(CC1=CC=CN=C1)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3237.1Semi standard non polar33892256
Risedronate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)(CC1=CC=CN=C1)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2957.6Standard non polar33892256
Risedronate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)(CC1=CC=CN=C1)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3073.8Standard polar33892256
Risedronate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CC1=CC=CN=C1)(P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3444.4Semi standard non polar33892256
Risedronate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CC1=CC=CN=C1)(P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3100.6Standard non polar33892256
Risedronate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CC1=CC=CN=C1)(P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3008.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Risedronate GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9030000000-834cccb13596d4a6e4c22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Risedronate GC-MS (1 TMS) - 70eV, Positivesplash10-00ec-9131000000-85d766b80d3eecd582172017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Risedronate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Risedronate 10V, Positive-QTOFsplash10-0f89-0190000000-fd3ef9304911f5ba797f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Risedronate 20V, Positive-QTOFsplash10-0f89-7980000000-2508dc22ba77fa4bcee82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Risedronate 40V, Positive-QTOFsplash10-001i-9240000000-2f245ccf75b7681832ce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Risedronate 10V, Negative-QTOFsplash10-0f89-1090000000-882848c0e9a8de518fff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Risedronate 20V, Negative-QTOFsplash10-0w30-3290000000-a1775bd54b8db706bd1f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Risedronate 40V, Negative-QTOFsplash10-003r-9000000000-8ca3758d4566ac31ba502016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Risedronate 10V, Positive-QTOFsplash10-001i-1190000000-fce2959eb809fe2060d82021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Risedronate 20V, Positive-QTOFsplash10-001i-0190000000-b9756aabf61eee5b04ab2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Risedronate 40V, Positive-QTOFsplash10-0006-9100000000-145687ddc19a2ed9ccbc2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Risedronate 10V, Negative-QTOFsplash10-03di-0090000000-53f1652a378d9f5559bb2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Risedronate 20V, Negative-QTOFsplash10-01t9-9020000000-e3ffbff7b9593c322cfe2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Risedronate 40V, Negative-QTOFsplash10-03fr-9000000000-e773369d1f76d237ca382021-10-11Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00884 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00884 details
Abnormal Concentrations
Not Available
Predicted Concentrations
BiospecimenValueOriginal ageOriginal sexOriginal conditionComments
Blood0.000 uMAdult (>18 years old)BothNormalPredicted based on drug qualities
Blood0.000 umol/mmol creatinineAdult (>18 years old)BothNormalPredicted based on drug qualities
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00884
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5055
KEGG Compound IDC08233
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkRisedronic acid
METLIN IDNot Available
PubChem Compound5245
PDB IDNot Available
ChEBI ID183772
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

General function:
Involved in isoprenoid biosynthetic process
Specific function:
Key enzyme in isoprenoid biosynthesis which catalyzes the formation of farnesyl diphosphate (FPP), a precursor for several classes of essential metabolites including sterols, dolichols, carotenoids, and ubiquinones. FPP also serves as substrate for protein farnesylation and geranylgeranylation. Catalyzes the sequential condensation of isopentenyl pyrophosphate with the allylic pyrophosphates, dimethylallyl pyrophosphate, and then with the resultant geranylpyrophosphate to the ultimate product farnesyl pyrophosphate.
Gene Name:
FDPS
Uniprot ID:
P14324
Molecular weight:
48275.03
References
  1. Bergstrom JD, Bostedor RG, Masarachia PJ, Reszka AA, Rodan G: Alendronate is a specific, nanomolar inhibitor of farnesyl diphosphate synthase. Arch Biochem Biophys. 2000 Jan 1;373(1):231-41. [PubMed:10620343 ]
  2. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
  3. Coxon FP, Ebetino FH, Mules EH, Seabra MC, McKenna CE, Rogers MJ: Phosphonocarboxylate inhibitors of Rab geranylgeranyl transferase disrupt the prenylation and membrane localization of Rab proteins in osteoclasts in vitro and in vivo. Bone. 2005 Sep;37(3):349-58. [PubMed:16006204 ]
  4. Dunford JE, Thompson K, Coxon FP, Luckman SP, Hahn FM, Poulter CD, Ebetino FH, Rogers MJ: Structure-activity relationships for inhibition of farnesyl diphosphate synthase in vitro and inhibition of bone resorption in vivo by nitrogen-containing bisphosphonates. J Pharmacol Exp Ther. 2001 Feb;296(2):235-42. [PubMed:11160603 ]
  5. Ortiz-Gomez A, Jimenez C, Estevez AM, Carrero-Lerida J, Ruiz-Perez LM, Gonzalez-Pacanowska D: Farnesyl diphosphate synthase is a cytosolic enzyme in Leishmania major promastigotes and its overexpression confers resistance to risedronate. Eukaryot Cell. 2006 Jul;5(7):1057-64. [PubMed:16835450 ]
  6. Russell RG, Xia Z, Dunford JE, Oppermann U, Kwaasi A, Hulley PA, Kavanagh KL, Triffitt JT, Lundy MW, Phipps RJ, Barnett BL, Coxon FP, Rogers MJ, Watts NB, Ebetino FH: Bisphosphonates: an update on mechanisms of action and how these relate to clinical efficacy. Ann N Y Acad Sci. 2007 Nov;1117:209-57. [PubMed:18056045 ]
General function:
Involved in peroxidase activity
Specific function:
Mediates the formation of prostaglandins from arachidonate. May have a role as a major mediator of inflammation and/or a role for prostanoid signaling in activity-dependent plasticity.
Gene Name:
PTGS2
Uniprot ID:
P35354
Molecular weight:
68995.625
References
  1. Valenti MT, Giannini S, Donatelli L, Zanatta M, Bertoldo F, Sella S, Vilei MT, Ossi E, Realdi G, Lo Cascio V, Dalle Carbonare L: The effect of risedronate on osteogenic lineage is mediated by cyclooxygenase-2 gene upregulation. Arthritis Res Ther. 2010;12(4):R163. doi: 10.1186/ar3122. Epub 2010 Aug 25. [PubMed:20738860 ]