CHEBI:231204 - CG 4305

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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 CG 4305
ChEBI ID CHEBI:231204
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H32O4
Net Charge 0
Average Mass 396.527
Monoisotopic Mass 396.23006
InChI InChI=1S/C25H32O4/c26-23(18-6-2-1-3-7-18)10-9-21-22-14-17(13-20(22)15-24(21)27)11-16-5-4-8-19(12-16)25(28)29/h4-5,8-12,18,20-24,26-27H,1-3,6-7,13-15H2,(H,28,29)/b10-9+,17-11+/t20-,21+,22-,23+,24+/m0/s1
InChIKey OINUMRGCICIETD-CGKNXJIZSA-N
SMILES O[C@H]1[C@@H]([C@@H]2[C@H](C1)C\C(\C2)=C/C3=CC(=CC=C3)C(O)=O)/C=C/[C@@H](O)C4CCCCC4
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing CG 4305 (CHEBI:231204) is a monoterpenoid (CHEBI:25409)
IUPAC Name
3-[(E)-[(3aS,4R,5R,6aS)-4-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]methyl]benzoic acid
Manual Xref Database
4950178 ChemSpider
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