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CHEBI:190588 - Carbaprostacyclin

ChEBI IDCHEBI:190588
ChEBI NameCarbaprostacyclin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H34O4
Net Charge0
Average Mass350.499
Monoisotopic Mass350.24571
SMILES[H][C@@]12C/C(=C\CCCC(=O)O)C[C@]1([H])[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C2
InChIInChI=1S/C21H34O4/c1-2-3-4-8-17(22)10-11-18-19-13-15(7-5-6-9-21(24)25)12-16(19)14-20(18)23/h7,10-11,16-20,22-23H,2-6,8-9,12-14H2,1H3,(H,24,25)/b11-10+,15-7+/t16-,17-,18+,19-,20+/m0/s1
InChIKeyXZFRIPGNUQRGPI-WBQKLGIQSA-N
Species of MetaboliteComponentSourceComments
Rattus norvegicus (ncbitaxon:10116) liver (BTO:0000759) MetaboLights (MTBLS4163)
ChEBI Ontology
Outgoing Relation(s)
Carbaprostacyclin (CHEBI:190588) is a prostanoid (CHEBI:26347)
IUPAC Name 
(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
Manual XrefsDatabases
4941031ChemSpider
LSM-42923LINCS
Registry NumbersSources
CAS:69552-46-1ChemIDplus