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5,6-trans-vitamin D3

Properties

Image

Occurences in reactions

MNX_ID

MNXM1107216

	#reac
in my sandbox	0
in MNXref (generic)	12
in models (compartimentalized)	0

formula

C₂₇H₄₄O

charge

mass

384.33922

reference

chebi:145213

InChIKey

QYSXJUFSXHHAJI-FVUVGDFOSA-N

InChI

InChI=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

SMILES

C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:145213 chebi:145213	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	(5E)-vitamin D3 / (5E)-cholecalciferol / (5E)-calciol (5E,7E)-(3S)-9,10-seco-5,7,10(19)-cholestatrien-3-ol
hmdb:HMDB0006719	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
seed.compound:cpd03226 seedM:cpd03226	Vitamin D3 Calciol Cholecalciferol calciol cholecalciferol vitamin D3
metacyc.compound:VITAMIN_D3 metacycM:VITAMIN_D3	vitamin D3 calciol cholecalciferol
hmdb:HMDB06719 seedM:M_cpd03226	secondary/obsolete/fantasy identifier