CHEBI:190375 - calicoferol E

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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 calicoferol E
ChEBI ID CHEBI:190375
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H42O2
Net Charge 0
Average Mass 398.631
Monoisotopic Mass 398.31848
InChI InChI=1S/C27H42O2/c1-18(2)7-6-8-20(4)24-13-14-25-23(26(29)15-16-27(24,25)5)12-10-21-17-22(28)11-9-19(21)3/h9,11,17-18,20,23-25,28H,6-8,10,12-16H2,1-5H3/t20-,23+,24-,25+,27-/m1/s1
InChIKey OZROZYIBIZOAQQ-DLBXBJKMSA-N
SMILES O=C1[C@H]([C@]2([C@@]([C@](CC2)([C@@H](CCCC(C)C)C)[H])(CC1)C)[H])CCC3=C(C=CC(O)=C3)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in intestinal content (MEO:0000968). of strain C57BL/6J  [EFO:0000606] See: MetaboLights Study
ChEBI Ontology
Outgoing calicoferol E (CHEBI:190375) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name
(1R,3aS,4S,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
Manual Xrefs Databases
4446776 ChemSpider
LMST03020157 LIPID MAPS
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