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(1S)-1,23,25-trihydroxy-24-oxocalciol

PropertiesImage
MNX_IDMNXM739212 Image of MNXM739212
referencechebi:47813
formulaC27H42O5
global charge0
mol weight446.628
InChIKeyARRIBDAUGOLZSJ-QEEPAQDXSA-N
InChIInChI=1S/C27H42O5/c1-16(13-24(30)25(31)26(3,4)32)21-10-11-22-18(7-6-12-27(21,22)5)8-9-19-14-20(28)15-23(29)17(19)2/h8-9,16,20-24,28-30,32H,2,6-7,10-15H2,1,3-5H3/b18-8+,19-9-/t16-,20-,21-,22+,23+,24?,27-/m1/s1
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC(O)C(=O)C(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C27H42O5/c1-16(13-24(30)25(31)26(3,4)32)21-10-11-22-18(7-6-12-27(21,22)5)8-9-19-14-20(28)15-23(29)17(19)2/h8-9,16,20-24,28-30,32H,2,6-7,10-15H2,1,3-5H3/b18-8+,19-9-/t16-,20-,21-,22+,23+,24?,27-/m1/s1 Image of MNXM739212
SMILES (mnx)[CH3:1][C@H:16]([CH2:13][CH:24]([C:25]([C:26]([CH3:3])([CH3:4])[OH:32])=[O:31])[OH:30])[C@H:21]1[CH2:10][CH2:11][C@H:22]2/[C:18](=[CH:8]/[CH:9]=[C:19]3/[CH2:14][C@@H:20]([OH:28])[CH2:15][C@H:23]([OH:29])[C:17]3=[CH2:2])[CH2:7][CH2:6][CH2:12][C@:27]12[CH3:5]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 3
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:47813
chebi:47813
ARRIBDAUGOLZSJ-QEEPAQDXSA-N 		(1S)-1,23,25-trihydroxy-24-oxocalciol
1,23,25-Tov
1,23,25-Trihydroxy-24-oxo-vitamin D3
1,23,25-Trihydroxy-24-oxocholecalciferol
23-hydroxy-24-oxocalcitriol
24-oxo-1alpha,23,25(OH)3D3
24-oxo-1alpha,23,25-trihydroxyvitamin D3
24-oxo-23-hydroxycalcitriol

SLM:000000479
slm:000000479
ARRIBDAUGOLZSJ-LTPAFCAESA-N 		(1S,23,25)-trihydroxy-24-oxocalciol

bigg.metabolite:CE2207
biggM:CE2207
ARRIBDAUGOLZSJ-QEEPAQDXSA-N 		24-oxo-1alpha,23,25-trihydroxyvitamin D3

vmhM:CE2207
vmhmetabolite:CE2207
ARRIBDAUGOLZSJ-QEEPAQDXSA-N 		24-oxo-1alpha,23,25-trihydroxyvitamin D3
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol

biggM:M_CE2207
vmhM:M_CE2207 		secondary/obsolete/fantasy identifier