prostaglandin B(2) (CHEBI:28099)

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CHEBI:28099 - prostaglandin B₂

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ChEBI Name	prostaglandin B₂

ChEBI ID	CHEBI:28099

ChEBI ASCII Name	prostaglandin B2

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

Secondary ChEBI IDs	CHEBI:26317, CHEBI:42246, CHEBI:8507

Supplier Information	ChemicalBook:CB4154419, eMolecules:531171, ZINC000004521814

Download	Molfile XML SDF

more structures >>

Molfile

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54 54 0 0 0 0 999 V2000

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reading 54 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

54 atoms created

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

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Molfile expand

Formula

C20H30O4

Net Charge

Average Mass

334.44980

Monoisotopic Mass

334.21441

InChI

InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1

InChIKey

PRFXRIUZNKLRHM-HKVRTXJWSA-N

SMILES

CCCCC[C@H](O)\C=C\C1=C(C\C=C/CCCC(O)=O)C(=O)CC1

Metabolite of Species	Details
Homo sapiens (NCBI:txid9606)	See: DOI

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

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	prostaglandin B₂ (CHEBI:28099) has role human metabolite (CHEBI:77746) prostaglandin B₂ (CHEBI:28099) is a prostaglandins B (CHEBI:26335) prostaglandin B₂ (CHEBI:28099) is conjugate acid of prostaglandin B₂(1−) (CHEBI:133391)

Incoming	prostaglandin B₂(1−) (CHEBI:133391) is conjugate base of prostaglandin B₂ (CHEBI:28099)

IUPAC Name

(5Z,13E,15S)-15-hydroxy-9-oxoprosta-5,8(12),13-trien-1-oic acid

Synonyms	Sources
(5Z,13E,15R)-15-hydroxy-9-oxoprosta-5,8(12),13-trien-1-oic acid	PDBeChem
PGB2	KEGG COMPOUND
Prostaglandin B2	KEGG COMPOUND

Manual Xrefs	Databases
C05954	KEGG COMPOUND
DB02304	DrugBank
E2P	PDBeChem
LMFA03010018	LIPID MAPS
View more database links

Registry Numbers	Types	Sources
13367-85-6	CAS Registry Number	ChemIDplus
2153006	Reaxys Registry Number	Reaxys

Last Modified

12 March 2018

CHEBI:28099 - prostaglandin B2

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CHEBI:28099 - prostaglandin B₂