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CHEBI:233815 - 1-alpha 23,25,26-trihydroxy vitamin D3

Default Structure
ChEBI IDCHEBI:233815
ChEBI Name1-alpha 23,25,26-trihydroxy vitamin D3
Stars
SubmitterJoanne
DownloadsMolfile
FormulaC27H44O5
Net Charge0
Average Mass448.644
Monoisotopic Mass448.31887
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC(O)CC(C)(O)CO)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C27H44O5/c1-17(12-22(30)15-26(3,32)16-28)23-9-10-24-19(6-5-11-27(23,24)4)7-8-20-13-21(29)14-25(31)18(20)2/h7-8,17,21-25,28-32H,2,5-6,9-16H2,1,3-4H3/b19-7+,20-8-/t17-,21-,22?,23-,24+,25+,26?,27-/m1/s1
InChIKeyQDZSTMXTBPCCGE-SFWHNGQFSA-N
ChEBI Ontology
Outgoing Relation(s)
1-alpha 23,25,26-trihydroxy vitamin D3 (CHEBI:233815) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
(6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-methylheptane-1,2,4-triol
Citations