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(23S)-23,25,26-trihydroxycalciol

PropertiesImage
MNX_IDMNXM1105787 Image of MNXM1105787
referencechebi:47803
formulaC27H44O4
global charge0
mol weight432.645
InChIKeyGDIBDBUYVICGLY-VVFBGWIOSA-N
InChIInChI=1S/C27H44O4/c1-18-7-10-22(29)15-21(18)9-8-20-6-5-13-27(4)24(11-12-25(20)27)19(2)14-23(30)16-26(3,31)17-28/h8-9,19,22-25,28-31H,1,5-7,10-17H2,2-4H3/b20-8+,21-9-/t19-,22+,23+,24-,25+,26?,27-/m1/s1
SMILESC=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)C[C@H](O)CC(C)(O)CO)CC[C@@H]12
MNX internals
InChI (mnx)InChI=1/C27H44O4/c1-18-7-10-22(29)15-21(18)9-8-20-6-5-13-27(4)24(11-12-25(20)27)19(2)14-23(30)16-26(3,31)17-28/h8-9,19,22-25,28-31H,1,5-7,10-17H2,2-4H3/b20-8+,21-9-/t19-,22+,23+,24-,25+,26?,27-/m1/s1 Image of MNXM1105787
SMILES (mnx)[CH2:1]=[C:18]1[CH2:7][CH2:10][C@H:22]([OH:29])[CH2:15]/[C:21]1=[CH:9]/[CH:8]=[C:20]1\[CH2:6][CH2:5][CH2:13][C@:27]2([CH3:4])[C@@H:24]([C@H:19]([CH3:2])[CH2:14][C@@H:23]([CH2:16][C:26]([CH3:3])([CH2:17][OH:28])[OH:31])[OH:30])[CH2:11][CH2:12][C@@H:25]12
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)4
in models (compartimentalized) 4
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:47803
chebi:47803
GDIBDBUYVICGLY-VVFBGWIOSA-N 		(23S)-23,25,26-trihydroxycalciol
(23S)-23,25,26-trihydroxycholecalciferol
(3S,5Z,7E,23S)-9,10-secocholesta-5,7,10-triene-3,23,25,26-tetrol
23S,25,26(OH)3D3
23S,25,26-trihydroxycholecalciferol
23S,25,26-trihydroxyvitamin D3

bigg.metabolite:CE2202
biggM:CE2202
GDIBDBUYVICGLY-VVFBGWIOSA-N 		23S,25,26-trihydroxyvitamin D3

vmhM:CE2202
vmhmetabolite:CE2202
GDIBDBUYVICGLY-VVFBGWIOSA-N 		23S,25,26-trihydroxyvitamin D3
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol

biggM:M_CE2202
vmhM:M_CE2202 		secondary/obsolete/fantasy identifier