CHEBI:191256 - (5E)-3-epivitamin D3

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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 (5E)-3-epivitamin D3
ChEBI ID CHEBI:191256
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H44O
Net Charge 0
Average Mass 384.648
Monoisotopic Mass 384.33922
InChI InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13+/t21-,24-,25-,26+,27-/m1/s1
InChIKey QYSXJUFSXHHAJI-RWLOMQAJSA-N
SMILES O[C@H]1C/C(=C\C=C/2\[C@]3([C@@]([C@](CC3)([C@@H](CCCC(C)C)C)[H])(CCC2)C)[H])/C(CC1)=C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in hTERT-RPE1 cell (BTO:0004790). See: MetaboLights Study
Roles Classification
Biological Role(s): fat-soluble vitamin (role)
Any vitamin that dissolves in fats and are stored in body tissues. Unlike the water-soluble vitamins, they are stored in the body for long periods of time and generally pose a greater risk for toxicity when consumed in excess.
(via vitamin D )
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ChEBI Ontology
Outgoing (5E)-3-epivitamin D3 (CHEBI:191256) is a vitamin D (CHEBI:27300)
IUPAC Name
(1R,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Manual Xrefs Databases
4446801 ChemSpider
LMST03020221 LIPID MAPS
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