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1beta,2alpha,3beta,19alpha-Tetrahydroxy-12-ursen-28-oic acid 28-O-[b-D-Glucopyranosyl-(1->2)-b-D-glucopyranosyl] ester

PropertiesImage
MNX_IDMNXM116218 Image of MNXM116218
referencechebi:173310
formulaC42H68O16
global charge0
mol weight828.99
InChIKeyCYBPVTXJHMEVKW-UHFFFAOYSA-N
InChIInChI=1S/C42H68O16/c1-18-10-13-42(36(53)58-35-30(27(48)25(46)21(17-44)56-35)57-34-28(49)26(47)24(45)20(16-43)55-34)15-14-38(4)19(31(42)41(18,7)54)8-9-23-39(38,5)12-11-22-37(2,3)32(51)29(50)33(52)40(22,23)6/h8,18,20-35,43-52,54H,9-17H2,1-7H3
SMILESCC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)C(O)C(O)C(O)C(C)(C)C5CCC43C)C2C1(C)O
MNX internals
InChI (mnx)InChI=1/C42H68O16/c1-18-10-13-42(36(53)58-35-30(27(48)25(46)21(17-44)56-35)57-34-28(49)26(47)24(45)20(16-43)55-34)15-14-38(4)19(31(42)41(18,7)54)8-9-23-39(38,5)12-11-22-37(2,3)32(51)29(50)33(52)40(22,23)6/h8,18,20-35,43-52,54H,9-17H2,1-7H3/t18?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,38?,39?,40?,41?,42? Image of MNXM116218
SMILES (mnx)[CH3:1][CH:18]1[CH2:10][CH2:13][C:42]2([C:36](=[O:53])[O:58][CH:35]3[CH:30]([O:57][CH:34]4[CH:28]([OH:49])[CH:26]([OH:47])[CH:24]([OH:45])[CH:20]([CH2:16][OH:43])[O:55]4)[CH:27]([OH:48])[CH:25]([OH:46])[CH:21]([CH2:17][OH:44])[O:56]3)[CH2:15][CH2:14][C:38]3([CH3:4])[C:19](=[CH:8][CH2:9][CH:23]4[C:39]3([CH3:5])[CH2:12][CH2:11][CH:22]3[C:37]([CH3:2])([CH3:3])[CH:32]([OH:51])[CH:29]([OH:50])[CH:33]([OH:52])[C:40]34[CH3:6])[CH:31]2[C:41]1([CH3:7])[OH:54]
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:173310
chebi:173310
CYBPVTXJHMEVKW-UHFFFAOYSA-N 		1beta,2alpha,3beta,19alpha-Tetrahydroxy-12-ursen-28-oic acid 28-O-[b-D-Glucopyranosyl-(1->2)-b-D-glucopyranosyl] ester
[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 1,10,11,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
hmdb:HMDB0035449
CYBPVTXJHMEVKW-UHFFFAOYSA-N 		1beta,2alpha,3beta,19alpha-Tetrahydroxy-12-ursen-28-oic acid 28-O-[b-D-Glucopyranosyl-(1->2)-b-D-glucopyranosyl] ester
1b,2a,3b,19a-Tetrahydroxy-12-ursen-28-Oate 28-O-[b-D-glucopyranosyl-(1->2)-b-D-glucopyranosyl] ester
1b,2a,3b,19a-Tetrahydroxy-12-ursen-28-Oic acid 28-O-[b-D-glucopyranosyl-(1->2)-b-D-glucopyranosyl] ester
1beta,2alpha,3beta,19alpha-Tetrahydroxy-12-ursen-28-Oate 28-O-[b-D-glucopyranosyl-(1->2)-b-D-glucopyranosyl] ester
1beta,2alpha,3beta,19alpha-tetrahydroxy-12-ursen-28-Oate 28-O-[b-D-glucopyranosyl-(1->2)-b-D-glucopyranosyl] ester
1beta,2alpha,3beta,19alpha-tetrahydroxy-12-ursen-28-Oic acid 28-O-[b-D-glucopyranosyl-(1->2)-b-D-glucopyranosyl] ester
4,5-Dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 1,10,11,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 1,10,11,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 1,10,11,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

hmdb:HMDB35449 		secondary/obsolete/fantasy identifier