CHEBI:187948 - 24,24-Difluoro-25-hydroxy-26,27-dimethylvitamin D3

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ChEBI Name 24,24-Difluoro-25-hydroxy-26,27-dimethylvitamin D3
ChEBI ID CHEBI:187948
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H46F2O2
Net Charge 0
Average Mass 464.682
Monoisotopic Mass 464.34659
InChI InChI=1S/C29H46F2O2/c1-6-28(33,7-2)29(30,31)18-16-21(4)25-14-15-26-22(9-8-17-27(25,26)5)11-12-23-19-24(32)13-10-20(23)3/h11-12,21,24-26,32-33H,3,6-10,13-19H2,1-2,4-5H3/b22-11+,23-12-/t21-,24+,25-,26?,27-/m1/s1
InChIKey NATOOCTZNLKFIB-FEFNYKTISA-N
SMILES FC(F)(CC[C@H]([C@@]1([C@@]2(C(CC1)/C(/CCC2)=C/C=C\3/C[C@@H](O)CCC3=C)C)[H])C)C(O)(CC)CC
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). 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 24,24-Difluoro-25-hydroxy-26,27-dimethylvitamin D3 (CHEBI:187948) is a vitamin D (CHEBI:27300)
IUPAC Name
(1S,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6-ethyl-5,5-diluoro-6-hydroxyoctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Manual Xref Database
4944312 ChemSpider
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Registry Number Type Source
106647-61-4 CAS Registry Number ChemIDplus