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3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol

PropertiesImage
MNX_IDMNXM36950 Image of MNXM36950
referencechebi:169554
formulaC25H42O6
global charge0
mol weight438.605
InChIKeySISDWSWQMNJRHZ-FLYLZWCYSA-N
InChIInChI=1S/C25H42O6/c1-15(2)9-20(29)31-19-6-7-23(4)21(22(19,3)13-26)18(28)10-17-12-25(30,14-27)16-5-8-24(17,23)11-16/h15-19,21,26-28,30H,5-14H2,1-4H3/t16-,17-,18+,19+,21+,22+,23+,24-,25-/m0/s1
SMILESCC(C)CC(=O)O[C@@H]1CC[C@]2(C)[C@H]([C@H](O)C[C@H]3C[C@](O)(CO)[C@H]4CC[C@]32C4)[C@]1(C)CO
MNX internals
InChI (mnx)InChI=1/C25H42O6/c1-15(2)9-20(29)31-19-6-7-23(4)21(22(19,3)13-26)18(28)10-17-12-25(30,14-27)16-5-8-24(17,23)11-16/h15-19,21,26-28,30H,5-14H2,1-4H3/t16-,17-,18+,19+,21+,22+,23+,24-,25-/m0/s1 Image of MNXM36950
SMILES (mnx)[CH3:1][CH:15]([CH3:2])[CH2:9][C:20](=[O:29])[O:31][C@@H:19]1[CH2:6][CH2:7][C@:23]2([CH3:4])[C@H:21]([C@H:18]([OH:28])[CH2:10][C@H:17]3[CH2:12][C@@:25]([CH2:14][OH:27])([OH:30])[C@H:16]4[CH2:5][CH2:8][C@:24]32[CH2:11]4)[C@:22]1([CH3:3])[CH2:13][OH:26]
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:169554
chebi:169554
SISDWSWQMNJRHZ-FLYLZWCYSA-N 		3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol
[(1S,2R,5R,6R,7S,8R,10S,12R,13S)-8,12-dihydroxy-6,12-bis(hydroxymethyl)-2,6-dimethyl-5-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] 3-methylbutanoate

lipidmaps:LMPR0104150002
lipidmapsM:LMPR0104150002
SISDWSWQMNJRHZ-FLYLZWCYSA-N 		3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol