CHEBI:181420 - 5,6-trans-Vitamin D2

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ChEBI Name 5,6-trans-Vitamin D2
ChEBI ID CHEBI:181420
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C28H44O
Net Charge 0
Average Mass 396.659
Monoisotopic Mass 396.33922
InChI InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13+/t20-,22+,25-,26+,27-,28+/m0/s1
InChIKey MECHNRXZTMCUDQ-VLOQVYPSSA-N
SMILES O[C@@H]1C/C(=C\C=C/2\[C@]3([C@@]([C@](CC3)([C@H](C)/C=C/[C@@H](C(C)C)C)[H])(CCC2)C)[H])/C(CC1)=C
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 5,6-trans-Vitamin D2 (CHEBI:181420) is a vitamin D (CHEBI:27300)
IUPAC Name
(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Manual Xrefs Databases
5020337 ChemSpider
LMST03010014 LIPID MAPS
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Registry Number Type Source
51744-66-2 CAS Registry Number ChemIDplus