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4beta-Hydroxywithanolide E

PropertiesImage
MNX_IDMNXM118042 Image of MNXM118042
referencechebi:176191
formulaC28H38O8
global charge0
mol weight502.604
InChIKeyUPBUGICUKQIKTJ-KABTZXSUSA-N
InChIInChI=1S/C28H38O8/c1-14-12-20(35-22(31)15(14)2)25(5,32)27(34)11-10-26(33)17-13-21-28(36-21)19(30)7-6-18(29)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-17,19-21,30,32-34H,8-13H2,1-5H3/t16-,17+,19-,20+,21+,23-,24-,25-,26+,27-,28+/m0/s1
SMILESCC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
MNX internals
InChI (mnx)InChI=1/C28H38O8/c1-14-12-20(35-22(31)15(14)2)25(5,32)27(34)11-10-26(33)17-13-21-28(36-21)19(30)7-6-18(29)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-17,19-21,30,32-34H,8-13H2,1-5H3/t16-,17+,19-,20+,21+,23-,24-,25-,26+,27-,28+/m0/s1 Image of MNXM118042
SMILES (mnx)[CH3:1][C:14]1=[C:15]([CH3:2])[C:22](=[O:31])[O:35][C@@H:20]([C@@:25]([CH3:5])([C@:27]2([OH:34])[CH2:11][CH2:10][C@@:26]3([OH:33])[C@@H:17]4[CH2:13][C@@H:21]5[C@@:28]6([C@@H:19]([OH:30])[CH:7]=[CH:6][C:18](=[O:29])[C@:24]6([CH3:4])[C@H:16]4[CH2:8][CH2:9][C@@:23]32[CH3:3])[O:36]5)[OH:32])[CH2:12]1
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:176191
chebi:176191
UPBUGICUKQIKTJ-KABTZXSUSA-N 		4beta-Hydroxywithanolide E
(1S,2R,6S,7R,9R,11R,12R,15S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6,12,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
hmdb:HMDB0034059
UPBUGICUKQIKTJ-UHFFFAOYSA-N 		4beta-Hydroxywithanolide E
15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-6,12,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one
15-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-6,12,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one
4-b-HYDROXY-withanolide e
4-beta-Hydroxy-withanolide e
4-beta-Hydroxywithanolide e
4b-Hydroxywithanolide e
4beta-hydroxywithanolide e
5,6b-Epoxy-4b,14a,17b,20S-tetrahydroxy-1-oxo-5b,22R-witha-2,24-dienolide

lipidmaps:LMST01160010
lipidmapsM:LMST01160010
UPBUGICUKQIKTJ-KABTZXSUSA-N 		4beta-Hydroxywithanolide E
15-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-6,12,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-3-one
O8
ST 28:6

hmdb:HMDB34059 		secondary/obsolete/fantasy identifier