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5,6-trans-vitamin D3

MNXM728045 is deprecated and here replaced by MNXM1364325
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1364325 Image of MNXM1364325
referencechebi:145213
formulaC27H44O
global charge0
mol weight384.648
InChIKeyQYSXJUFSXHHAJI-FVUVGDFOSA-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 MNXM1364325
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)5
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:145213
chebi:145213
QYSXJUFSXHHAJI-FVUVGDFOSA-N 		5,6-trans-vitamin D3
(3S,5E,7E)-9,10-secocholesta-5,7,10-trien-3-ol
(3beta,5E,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol
(5E)-calciol
(5E)-cholecalciferol
(5E)-vitamin D3
(5E,7E)-(3S)-9,10-seco-5,7,10(19)-cholestatrien-3-ol
(E,E)-9,10-secocholesta-5,7,10(19)-trien-3beta-ol
5,6-trans-cholecalciferol
cholecalciferol EP impurity A
trans-vitamin D3

lipidmaps:LMST03020220
lipidmapsM:LMST03020220
QYSXJUFSXHHAJI-FVUVGDFOSA-N 		(5E)-vitamin D3
(5E)-calciol
(5E)-cholecalciferol
(5E,7E)-(3S)-9,10-seco-5,7,10(19)-cholestatrien-3-ol
hmdb:HMDB0006719
QYSXJUFSXHHAJI-FVUVGDFOSA-N 		5,6-trans-Vitamin D3
(1S,3E)-3-{2-[(1R,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
3-[(2E)-2-[(1R,3AS,7ar)-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol
5,6-trans-Cholecalciferol
trans-Vitamin D3
trans-vitamin D3

metacyc.compound:VITAMIN_D3
metacycM:VITAMIN_D3
QYSXJUFSXHHAJI-FVUVGDFOSA-N 		vitamin D3
calciol
cholecalciferol

hmdb:HMDB06719 		secondary/obsolete/fantasy identifier