Structure Database (LMSD)
Common Name
3S-hydroxy-7Z,10Z,13Z,16Z,19Z-docosapentaenoyl-CoA
Systematic Name
3S-hydroxy-7Z,10Z,13Z,16Z,19Z-docosapentaenoyl-CoA
Synonyms
LM ID
LMFA07050444
Formula
Exact Mass
Calculate m/z
1095.355449
Sum Composition
Status
Computationally Generated
3D model of 3S-hydroxy-7Z,10Z,13Z,16Z,19Z-docosapentaenoyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Reactions
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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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String Representations
InChiKey (Click to copy)
KIDYDCLNVXONEF-MAVRAWQNSA-N
InChi (Click to copy)
InChI=1S/C43H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,29-32,36-38,42,51,54-55H,4,7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b6-5-,9-8-,12-11-,15-14-,18-17-/t31-,32+,36+,37+,38-,42+/m0/s1
SMILES (Click to copy)
C(SCCNC(=O)CCNC([C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O1)N1C=NC2C(N)=NC=NC1=2)=O)(C[C@@H](O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
72
Rings
3
Aromatic Rings
2
Rotatable Bonds
35
Van der Waals Molecular Volume
975.12
Topological Polar Surface Area
385.93
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
25
logP
7.88
Molar Refractivity
270.49
Admin
Created at
20th Sep 2021
Updated at
25th Apr 2022