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1alpha,25-dihydroxy-2beta-(4-hydroxybutoxy)vitamin D3

PropertiesImage
MNX_IDMNXM33984 Image of MNXM33984
referencechebi:73929
formulaC31H52O5
global charge0
mol weight504.752
InChIKeyWONSAWOUOLMNHF-FCDOGPSYSA-N
InChIInChI=1S/C31H52O5/c1-21(10-8-16-30(3,4)35)25-14-15-26-23(11-9-17-31(25,26)5)12-13-24-20-27(33)29(28(34)22(24)2)36-19-7-6-18-32/h12-13,21,25-29,32-35H,2,6-11,14-20H2,1,3-5H3/b23-12+,24-13-/t21-,25-,26+,27-,28-,29-,31-/m1/s1
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCCO)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C31H52O5/c1-21(10-8-16-30(3,4)35)25-14-15-26-23(11-9-17-31(25,26)5)12-13-24-20-27(33)29(28(34)22(24)2)36-19-7-6-18-32/h12-13,21,25-29,32-35H,2,6-11,14-20H2,1,3-5H3/b23-12+,24-13-/t21-,25-,26+,27-,28-,29-,31-/m1/s1 Image of MNXM33984
SMILES (mnx)[CH3:1][C@H:21]([CH2:10][CH2:8][CH2:16][C:30]([CH3:3])([CH3:4])[OH:35])[C@H:25]1[CH2:14][CH2:15][C@H:26]2/[C:23](=[CH:12]/[CH:13]=[C:24]3/[CH2:20][C@@H:27]([OH:33])[C@@H:29]([O:36][CH2:19][CH2:7][CH2:6][CH2:18][OH:32])[C@H:28]([OH:34])[C:22]3=[CH2:2])[CH2:11][CH2:9][CH2:17][C@:31]12[CH3:5]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:73929
chebi:73929
WONSAWOUOLMNHF-FCDOGPSYSA-N 		1alpha,25-dihydroxy-2beta-(4-hydroxybutoxy)vitamin D3
(1R,2R,3R,5Z,7E)-2-(4-hydroxybutoxy)-9,10-secocholesta-5,7,10-triene-1,3,25-triol

lipidmaps:LMST03020508
lipidmapsM:LMST03020508
WONSAWOUOLMNHF-FCDOGPSYSA-N 		1alpha,25-dihydroxy-2beta-(4-hydroxybutoxy)vitamin D3
(5Z,7E)-(1R,2R,3R)-2-(4-hydroxybutoxy)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
1alpha,25-dihydroxy-2beta-(4-hydroxybutoxy)cholecalciferol