CHEBI:231208 - Isocarbacyclin

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Isocarbacyclin
ChEBI ID CHEBI:231208
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H34O4
Net Charge 0
Average Mass 350.499
Monoisotopic Mass 350.24571
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
SMILES O[C@H]1[C@@H]([C@@H]2[C@H](C1)C=C(C2)CCCCC(O)=O)/C=C/[C@@H](O)CCCCC
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xref Database
4470763 ChemSpider
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