prostaglandin D(2) (CHEBI:15555)

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CHEBI:15555 - prostaglandin D₂

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ChEBI Name	prostaglandin D₂

ChEBI ID	CHEBI:15555

ChEBI ASCII Name	prostaglandin D2

Definition	A member of the class of prostaglandins D that is prosta-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9 and 15 and an oxo group at position 11 (the 5Z,9α,13E,15S- stereoisomer).

Stars	This entity has been manually annotated by the ChEBI Team.

Secondary ChEBI IDs	CHEBI:45044, CHEBI:10916, CHEBI:246, CHEBI:26321

Supplier Information	No supplier information found for this compound.

Download	Molfile XML SDF

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Molfile

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Mrv0541 03071412363D

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Mrv0541 03071412363D

57 57 0 0 0 0 999 V2000

-6.0110 3.3090 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0

-4.6890 2.7120 -0.0930 C 0 0 2 0 0 0 0 0 0 0 0 0

-4.9170 1.3130 0.4840 C 0 0 2 0 0 0 0 0 0 0 0 0

-3.5750 0.7080 0.8990 C 0 0 2 0 0 0 0 0 0 0 0 0

-3.7990 -0.6700 1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0

-3.1400 -1.6930 0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.0380 -1.4740 -0.0210 C 0 0 2 0 0 0 0 0 0 0 0 0

-0.7680 -2.1820 0.4540 C 0 0 1 0 0 0 0 0 0 0 0 0

-0.9590 -3.7130 0.3980 C 0 0 2 0 0 0 0 0 0 0 0 0

0.4200 -4.2390 -0.0730 C 0 0 1 0 0 0 0 0 0 0 0 0

0.8580 -3.1870 -1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0

0.4020 -1.8650 -0.4950 C 0 0 2 0 0 0 0 0 0 0 0 0

1.5310 -1.2280 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0

1.9510 -0.0300 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0

3.0800 0.6070 0.7160 C 0 0 2 0 0 0 0 0 0 0 0 0

4.1900 1.0170 -0.2540 C 0 0 2 0 0 0 0 0 0 0 0 0

5.2790 1.7750 0.5080 C 0 0 2 0 0 0 0 0 0 0 0 0

6.3890 2.1840 -0.4620 C 0 0 2 0 0 0 0 0 0 0 0 0

7.4780 2.9420 0.2990 C 0 0 2 0 0 0 0 0 0 0 0 0

8.5880 3.3520 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0

-6.0550 4.5390 -1.0380 O 0 0 0 0 0 0 0 0 0 0 0 0

-7.0310 2.6800 -0.3480 O 0 0 0 0 0 0 0 0 0 0 0 0

-1.9790 -4.0580 -0.5410 O 0 0 0 0 0 0 0 0 0 0 0 0

1.4390 -3.3660 -2.1310 O 0 0 0 0 0 0 0 0 0 0 0 0

3.5970 -0.3280 1.6650 O 0 0 0 0 0 0 0 0 0 0 0 0

-6.9030 4.9210 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0

-4.2230 3.3450 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0

-4.0360 2.6440 -0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0

-5.3830 0.6810 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0

-5.5700 1.3810 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0

-3.1080 1.3410 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.9220 0.6400 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0

-4.5040 -0.8130 2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0

-3.3870 -2.6950 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.8430 -0.4060 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.3400 -1.8780 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.5220 -1.8710 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0

0.0670 -1.1970 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0

1.9930 -1.7580 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0

1.4880 0.5000 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0

2.7100 1.4890 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0

3.9130 -1.0910 1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0

3.7750 1.6600 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0

4.6190 0.1260 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0

5.6940 1.1320 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0

4.8490 2.6660 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0

5.9740 2.8280 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0

6.8180 1.2930 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0

7.8930 2.2990 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0

7.0480 3.8330 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0

9.3640 3.8920 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0

9.0170 2.4610 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0

8.1730 3.9950 -1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0

1.1200 -4.2860 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0

0.3190 -5.2140 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.2010 -4.1050 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.0530 -5.0220 -0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0

1 2 1 0 0 0 0

1 21 1 0 0 0 0

1 22 2 0 0 0 0

2 3 1 0 0 0 0

2 27 1 0 0 0 0

2 28 1 0 0 0 0

3 4 1 0 0 0 0

3 29 1 0 0 0 0

3 30 1 0 0 0 0

4 5 1 0 0 0 0

4 31 1 0 0 0 0

4 32 1 0 0 0 0

5 6 2 0 0 0 0

5 33 1 0 0 0 0

6 7 1 0 0 0 0

6 34 1 0 0 0 0

7 8 1 0 0 0 0

7 35 1 0 0 0 0

7 36 1 0 0 0 0

8 9 1 0 0 0 0

8 12 1 0 0 0 0

8 37 1 0 0 0 0

9 10 1 0 0 0 0

9 23 1 0 0 0 0

9 56 1 0 0 0 0

10 11 1 0 0 0 0

10 54 1 0 0 0 0

10 55 1 0 0 0 0

11 12 1 0 0 0 0

11 24 2 0 0 0 0

12 13 1 0 0 0 0

12 38 1 0 0 0 0

13 14 2 0 0 0 0

13 39 1 0 0 0 0

14 15 1 0 0 0 0

14 40 1 0 0 0 0

15 16 1 0 0 0 0

15 25 1 0 0 0 0

15 41 1 0 0 0 0

16 17 1 0 0 0 0

16 43 1 0 0 0 0

16 44 1 0 0 0 0

17 18 1 0 0 0 0

17 45 1 0 0 0 0

17 46 1 0 0 0 0

18 19 1 0 0 0 0

18 47 1 0 0 0 0

18 48 1 0 0 0 0

19 20 1 0 0 0 0

19 49 1 0 0 0 0

19 50 1 0 0 0 0

20 51 1 0 0 0 0

20 52 1 0 0 0 0

20 53 1 0 0 0 0

21 26 1 0 0 0 0

23 57 1 0 0 0 0

25 42 1 0 0 0 0

M END): 44 ms

reading 57 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

57 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

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Wikipedia	License
Butanone, also known as methyl ethyl ketone (MEK) or ethyl methyl ketone, is an organic compound with the formula CH3C(O)CH2CH3. This colorless liquid ketone has a sharp, sweet odor reminiscent of acetone. It is produced industrially on a large scale, but occurs in nature only in trace amounts. It is partially soluble in water, and is commonly used as an industrial solvent. It is an isomer of another solvent, tetrahydrofuran.
Read full article at Wikipedia

Formulae

C20H32O5
C20H32O5

Net Charge

Average Mass

352.46510

Monoisotopic Mass

352.22497

InChI

InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1

InChIKey

BHMBVRSPMRCCGG-OUTUXVNYSA-N

SMILES

CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O

Metabolite of Species	Details
Mus musculus (NCBI:txid10090)	See: MetaboLights Study
Mus musculus (NCBI:txid10090)	Source: BioModels - MODEL1507180067 See: PubMed

Roles Classification
Biological Role(s):	human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens). mouse metabolite Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	prostaglandin D₂ (CHEBI:15555) has role human metabolite (CHEBI:77746) prostaglandin D₂ (CHEBI:15555) has role mouse metabolite (CHEBI:75771) prostaglandin D₂ (CHEBI:15555) is a prostaglandins D (CHEBI:26337) prostaglandin D₂ (CHEBI:15555) is conjugate acid of prostaglandin D₂(1−) (CHEBI:57406)

Incoming	13,14-dihydro-15-ketoprostaglandin D₂ (CHEBI:72603) has functional parent prostaglandin D₂ (CHEBI:15555) 15-dehydro-prostaglandin D₂ (CHEBI:15557) has functional parent prostaglandin D₂ (CHEBI:15555) 15-deoxy-Δ^12,14-prostaglandin D₂ (CHEBI:63999) has functional parent prostaglandin D₂ (CHEBI:15555) prostaglandin D₂ 1-glyceryl ester (CHEBI:85232) has functional parent prostaglandin D₂ (CHEBI:15555) prostaglandin D₂ 2-glyceryl ester (CHEBI:133979) has functional parent prostaglandin D₂ (CHEBI:15555) prostaglandin D₂ ethanolamide (CHEBI:85174) has functional parent prostaglandin D₂ (CHEBI:15555) prostaglandin J₂ (CHEBI:27485) has functional parent prostaglandin D₂ (CHEBI:15555) prostaglandin D₂(1−) (CHEBI:57406) is conjugate base of prostaglandin D₂ (CHEBI:15555)

IUPAC Name

(5Z,13E,15S)-9α,15-dihydroxy-11-oxoprosta-5,13-dien-1-oic acid

Synonyms	Sources
(5Z,13E)-(15S)-9alpha,15-Dihydroxy-11-oxoprosta-5,13-dienoate	KEGG COMPOUND
(5Z,13E)-(15S)-9alpha,15-Dihydroxy-11-oxoprosta-5,13-dienoate	KEGG COMPOUND
(5Z,13E,15S)-9alpha,15-Dihydroxy-11-oxoprosta-5,13-dienoate	KEGG COMPOUND
11-Dehydroprostaglandin F2-alpha	ChemIDplus
PGD₂	ChEBI
PGD2	KEGG COMPOUND
Prostaglandin D2	KEGG COMPOUND

Manual Xrefs	Databases
C00696	KEGG COMPOUND
DB02056	DrugBank
HMDB0001403	HMDB
LMFA03010004	LIPID MAPS
PG2	PDBeChem
Prostaglandin_D2	Wikipedia
View more database links

Registry Numbers	Types	Sources
2170623	Reaxys Registry Number	Reaxys
41598-07-6	CAS Registry Number	KEGG COMPOUND
41598-07-6	CAS Registry Number	ChemIDplus

Citations

Last Modified

21 March 2017

CHEBI:15555 - prostaglandin D2

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CHEBI:15555 - prostaglandin D₂