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

ChEBI IDCHEBI:178606
ChEBI Name(22E)-(25S)-1alpha,25,26-trihydroxy-22,23-didehydrovitamin D3 / (22E)-(25S)-1alpha,25,26-trihydroxy-22,23-didehydrocholecalciferol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H42O4
Net Charge0
Average Mass430.629
Monoisotopic Mass430.30831
SMILES[H][C@@]12CC[C@]([H])([C@H](C)/C=C/C[C@](C)(O)CO)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
InChIInChI=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
InChIKeyJYHXCOMHKCOBKF-NIIDVMHZSA-N
Roles Classification
Biological Role:
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.
ChEBI Ontology
Outgoing Relation(s)
(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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