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calciol

PropertiesImage
MNX_IDMNXM1364326 Image of MNXM1364326
referencechebi:28940
formulaC27H44O
global charge0
mol weight384.648
InChIKeyQYSXJUFSXHHAJI-YRZJJWOYSA-N
InChIInChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,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)CCCC(C)C)CC[C@@H]12
MNX internals
InChI (mnx)InChI=1/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1 Image of MNXM1364326
SMILES (mnx)[CH3:1][CH:19]([CH3:2])[CH2:8][CH2:6][CH2:9][C@@H:21]([CH3:4])[C@H:25]1[CH2:15][CH2:16][C@H:26]2/[C:22](=[CH:12]/[CH:13]=[C:23]3/[CH2:18][C@@H:24]([OH:28])[CH2:14][CH2:11][C:20]3=[CH2:3])[CH2:10][CH2:7][CH2:17][C@:27]12[CH3:5]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)19
in models (compartimentalized) 10
Similar chemical compounds in external resources
IdentifierDescription

reactome:R-ALL-209767
reactomeM:R-ALL-209767
reactome:R-ALL-8963870
reactomeM:R-ALL-8963870
CHEBI:28940
chebi:28940
QYSXJUFSXHHAJI-YRZJJWOYSA-N 		calciol
(+)-vitamin D3
(1S,3Z)-3-[(2E)-2-[(1R,3AR,7AS)-7A-METHYL-1-[(2R)-6-METHYLHEPTAN-2-YL]-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDENE]ETHYLIDENE]-4-METHYLIDENE-CYCLOHEXAN-1-OL
(3S,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol
(3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol
(5Z,7E)-(3S)-9,10-secocholesta-5,7,10(19)-trien-3-ol
CC
Cholecalciferol
Delta-D
Vitamin D3
activated 7-dehydrocholesterol
colecalciferol
oleovitamin D3
vitamin D3

SLM:000000473
slm:000000473
QYSXJUFSXHHAJI-YRZJJWOYSA-N 		Calciol

bigg.metabolite:vitd3
biggM:vitd3
QYSXJUFSXHHAJI-YRZJJWOYSA-N 		Calciol
(+)-Vitamin D3

kegg.drug:D00188
keggD:D00188
QYSXJUFSXHHAJI-YRZJJWOYSA-N 		Cholecalciferol (JP18/USP)
Colecalciferol (INN)
Delta-D (TN)
Vitamin D3
hmdb:HMDB0000876
QYSXJUFSXHHAJI-YRZJJWOYSA-N 		Vitamin D3
(+)-Vitamin D3
(1S,3Z)-3-[(2E)-2-[(1R,3AR,7as)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol
(1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
(3 beta,5Z,7E)-9,10-Secocholesta-5,7,10(19)-trien-3-ol
(3b,5Z,7E)-9,10-Secocholesta-5,7,10(19)-trien-3-ol
(3beta,5Z,7E)-9,10-Secocholesta-5,7,10(19)-trien-3-ol
(3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol
(5Z,7E)-(3S)-9,10-Secocholesta-5,7,10(19)-trien-3-ol
7-DEHYDROCHOLESTEROL
ACTIVATED
Activated 7-dehydrocholesterol
CC
Calciol
Cholecalciferol
Cholecalciferols
Colecalciferol
Delta-D
Dihydrocholesterol
Oleovitamin D3
VITAMIN D
Vitamin D 3
delta-D
vitamin D3

lipidmaps:LMST03020001
lipidmapsM:LMST03020001
QYSXJUFSXHHAJI-YRZJJWOYSA-N 		Vitamin D3
(5Z,7E)-(3S)-9,10-seco-5,7,10(19)-cholestatrien-3-ol
Vitamin D3

kegg.compound:C05443
keggC:C05443
QYSXJUFSXHHAJI-YRZJJWOYSA-N 		Vitamin D3
Calciol
Cholecalciferol

seed.compound:cpd03226
seedM:cpd03226
QYSXJUFSXHHAJI-YRZJJWOYSA-N 		Vitamin D3
Calciol
Cholecalciferol
calciol
cholecalciferol
vitamin D3

sabiork.compound:7915
sabiorkM:7915
QYSXJUFSXHHAJI-YRZJJWOYSA-N 		Vitamin D3
Cholecalciferol

vmhM:vitd3
vmhmetabolite:vitd3
QYSXJUFSXHHAJI-YRZJJWOYSA-N 		calciol
(1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol

hmdb:HMDB0014315
hmdb:HMDB00876
hmdb:HMDB14315
chebi:10008
chebi:23170
chebi:46283
biggM:M_vitd3
keggC:M_C05443
keggD:M_D00188
seedM:M_cpd03226
vmhM:M_vitd3 		secondary/obsolete/fantasy identifier