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1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-b-D-glucosyl ester

PropertiesImage
MNX_IDMNXM116214 Image of MNXM116214
referencehmdb:HMDB0040398
formulaC40H64O15
global charge0
mol weight784.937
InChIKeyJPXWUHUTNQDPDE-ZCXUNETKSA-N
InChIInChI=1S/C40H64O15/c1-17(18(2)36(51)55-38-35(50)33(48)31(46)28(16-42)54-38)12-26(43)19(3)23-8-9-24-22-7-6-20-13-21(52-37-34(49)32(47)30(45)27(15-41)53-37)14-29(44)40(20,5)25(22)10-11-39(23,24)4/h6,19,21-35,37-38,41-50H,7-16H2,1-5H3/b18-17-
SMILESC/C(CC(O)C(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O
MNX internals
InChI (mnx)InChI=1/C40H64O15/c1-17(18(2)36(51)55-38-35(50)33(48)31(46)28(16-42)54-38)12-26(43)19(3)23-8-9-24-22-7-6-20-13-21(52-37-34(49)32(47)30(45)27(15-41)53-37)14-29(44)40(20,5)25(22)10-11-39(23,24)4/h6,19,21-35,37-38,41-50H,7-16H2,1-5H3/b18-17-/t19?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,37?,38?,39?,40? Image of MNXM116214
SMILES (mnx)[CH3:1]/[C:17]([CH2:12][CH:26]([CH:19]([CH3:3])[CH:23]1[CH2:8][CH2:9][CH:24]2[CH:22]3[CH2:7][CH:6]=[C:20]4[CH2:13][CH:21]([O:52][CH:37]5[CH:34]([OH:49])[CH:32]([OH:47])[CH:30]([OH:45])[CH:27]([CH2:15][OH:41])[O:53]5)[CH2:14][CH:29]([OH:44])[C:40]4([CH3:5])[CH:25]3[CH2:10][CH2:11][C:39]12[CH3:4])[OH:43])=[C:18](\[CH3:2])[C:36](=[O:51])[O:55][CH:38]1[CH:35]([OH:50])[CH:33]([OH:48])[CH:31]([OH:46])[CH:28]([CH2:16][OH:42])[O:54]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
hmdb:HMDB0040398
JPXWUHUTNQDPDE-ZCXUNETKSA-N 		1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-b-D-glucosyl ester
1a,3b,22R-Trihydroxyergosta-5,24E-dien-26-Oate 3-O-b-D-glucoside 26-O-b-D-glucosyl ester
1a,3b,22R-Trihydroxyergosta-5,24E-dien-26-Oic acid 3-O-b-D-glucoside 26-O-b-D-glucosyl ester
1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-Oate 3-O-b-D-glucoside 26-O-b-D-glucosyl ester
1alpha,3beta,22R-trihydroxyergosta-5,24E-dien-26-Oate 3-O-b-D-glucoside 26-O-b-D-glucosyl ester
1alpha,3beta,22R-trihydroxyergosta-5,24E-dien-26-Oic acid 3-O-b-D-glucoside 26-O-b-D-glucosyl ester
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z)-5-hydroxy-6-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-2,3-dimethylhept-2-enoic acid
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z)-5-hydroxy-6-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-2,3-dimethylhept-2-enoate
3b-12,21-Baccharadien-3-ol
3beta-12,21-baccharadien-3-ol

hmdb:HMDB40398 		secondary/obsolete/fantasy identifier