CHEBI:178606 - (22E)-(25S)-1alpha,25,26-trihydroxy-22,23-didehydrovitamin D3 / (22E)-(25S)-1alpha,25,26-trihydroxy-22,23-didehydrocholecalciferol

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ChEBI Name (22E)-(25S)-1alpha,25,26-trihydroxy-22,23-didehydrovitamin D3 / (22E)-(25S)-1alpha,25,26-trihydroxy-22,23-didehydrocholecalciferol
ChEBI ID CHEBI:178606
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H42O4
Net Charge 0
Average Mass 430.629
Monoisotopic Mass 430.30831
InChI InChI=1S/C27H42O4/c1-18(7-5-13-26(3,31)17-28)23-11-12-24-20(8-6-14-27(23,24)4)9-10-21-15-22(29)16-25(30)19(21)2/h5,7,9-10,18,22-25,28-31H,2,6,8,11-17H2,1,3-4H3/b7-5+,20-9+,21-10-/t18-,22-,23-,24+,25+,26+,27-/m1/s1
InChIKey JYHXCOMHKCOBKF-NIIDVMHZSA-N
SMILES O[C@@](C\C=C\[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)[H])C)(CO)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 (22E)-(25S)-1alpha,25,26-trihydroxy-22,23-didehydrovitamin D3 / (22E)-(25S)-1alpha,25,26-trihydroxy-22,23-didehydrocholecalciferol (CHEBI:178606) is a vitamin D (CHEBI:27300)
IUPAC Name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,6S)-6,7-dihydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
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4446797 ChemSpider
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