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CHEBI:233814 - 1-alpha-25,26-dihydroxy-vitamin D3

Default Structure
ChEBI IDCHEBI:233814
ChEBI Name1-alpha-25,26-dihydroxy-vitamin D3
Stars
SubmitterJoanne
DownloadsMolfile
FormulaC27H44O4
Net Charge0
Average Mass432.645
Monoisotopic Mass432.32396
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(O)CO)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C27H44O4/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/h9-10,18,22-25,28-31H,2,5-8,11-17H2,1,3-4H3/b20-9+,21-10-/t18-,22-,23-,24+,25+,26?,27-/m1/s1
InChIKeyLUMQIGNPUDCMLN-QRMWMMICSA-N
ChEBI Ontology
Outgoing Relation(s)
1-alpha-25,26-dihydroxy-vitamin D3 (CHEBI:233814) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
(1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
Citations