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(10e)-19-(3-carboxylpropyl)vitamin d3 / (10e)-19-(3-carboxylpropyl)cholecalciferol

PropertiesImage
MNX_IDMNXM30410 Image of MNXM30410
referencechebi:229904
formulaC31H50O3
global charge0
mol weight470.738
InChIKeyAVESXZIXJGDLRC-LVAGTQQESA-N
InChIInChI=1S/C31H50O3/c1-22(2)9-7-10-23(3)28-18-19-29-25(12-8-20-31(28,29)4)14-15-26-21-27(32)17-16-24(26)11-5-6-13-30(33)34/h11,14-15,22-23,27-29,32H,5-10,12-13,16-21H2,1-4H3,(H,33,34)/b24-11+,25-14+,26-15-/t23-,27+,28-,29+,31-/m1/s1
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)CC/C3=C\CCCC(=O)O)CCC[C@]12C
MNX internals
InChI (mnx)InChI=1/C31H50O3/c1-22(2)9-7-10-23(3)28-18-19-29-25(12-8-20-31(28,29)4)14-15-26-21-27(32)17-16-24(26)11-5-6-13-30(33)34/h11,14-15,22-23,27-29,32H,5-10,12-13,16-21H2,1-4H3,(H,33,34)/b24-11+,25-14+,26-15-/t23-,27+,28-,29+,31-/m1/s1 Image of MNXM30410
SMILES (mnx)[CH3:1][CH:22]([CH3:2])[CH2:9][CH2:7][CH2:10][C@@H:23]([CH3:3])[C@H:28]1[CH2:18][CH2:19][C@H:29]2/[C:25](=[CH:14]/[CH:15]=[C:26]3/[CH2:21][C@@H:27]([OH:32])[CH2:17][CH2:16]/[C:24]3=[CH:11]\[CH2:5][CH2:6][CH2:13][C:30](=[O:33])[OH:34])[CH2:12][CH2:8][CH2:20][C@:31]12[CH3:4]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:229904
chebi:229904
AVESXZIXJGDLRC-LVAGTQQESA-N 		(10e)-19-(3-carboxylpropyl)vitamin d3 / (10e)-19-(3-carboxylpropyl)cholecalciferol
(5E)-5-[(2Z,4S)-2-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-hydroxycyclohexylidene]pentanoic acid

lipidmaps:LMST03020493
lipidmapsM:LMST03020493
AVESXZIXJGDLRC-LVAGTQQESA-N 		(10E)-19-(3-carboxylpropyl)vitamin D3
(10E)-19-(3-carboxylpropyl)cholecalciferol
(5Z,7E,10E)-(3S)-19-(3-carboxylpropyl)-9,10-seco-5,7,10(19)-cholestatrien-3-ol