Isocarbacyclin (CHEBI:231208)

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CHEBI:231208 - Isocarbacyclin

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ChEBI ID	CHEBI:231208
ChEBI Name	Isocarbacyclin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C21H34O4
Net Charge	0
Average Mass	350.499
Monoisotopic Mass	350.24571
SMILES	CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)O)=C[C@H]2C[C@H]1O
InChI	InChI=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/h10-12,16-20,22-23H,2-9,13-14H2,1H3,(H,24,25)/b11-10+/t16-,17-,18+,19-,20+/m0/s1
InChIKey	JANVYOZZTKSZGN-WCAFQOMDSA-N

Species of Metabolite	Component	Source	Comments
Mus musculus (ncbitaxon:10090)	feces (BTO:0000440)	MetaboLights (MTBLS9100)

ChEBI Ontology

Outgoing Relation(s)
	Isocarbacyclin (CHEBI:231208) is a monoterpenoid (CHEBI:25409)

IUPAC Name
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid

Manual Xrefs	Databases
4470763	ChemSpider