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28-Hydroxywithanolide E

Properties

Image

Occurences in reactions

MNX_ID

MNXM117114

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

formula

C₂₈H₃₈O₈

charge

mass

502.25667

reference

chebi:176187

InChIKey

SGTFNLMVIRZWTA-LFCBYZEKSA-N

InChI

InChI=1S/C28H38O8/c1-15-16(14-29)12-20(35-22(15)31)25(4,32)28(34)11-10-26(33)18-13-21-27(36-21)8-5-6-19(30)24(27,3)17(18)7-9-23(26,28)2/h5-6,17-18,20-21,29,32-34H,7-14H2,1-4H3/t17-,18+,20+,21+,23-,24-,25-,26+,27+,28-/m0/s1

SMILES

CC1=C(CO)C[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O

Parent-child relations graph

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Similar chemical compounds in external resources
Identifier	Description
CHEBI:176187 chebi:176187	28-Hydroxywithanolide E (1S,2R,7S,9R,11R,12R,15S,16S)-12,15-dihydroxy-15-[(1S)-1-hydroxy-1-[(2R)-4-(hydroxymethyl)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
hmdb:HMDB0031355	28-Hydroxywithanolide E 12,15-dihydroxy-15-{1-hydroxy-1-[4-(hydroxymethyl)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl}-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one 12,15-dihydroxy-15-{1-hydroxy-1-[4-(hydroxymethyl)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one
hmdb:HMDB31355	secondary/obsolete/fantasy identifier