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28-Glucosyloleanolic acid 3-[rhamnosyl-(1->2)-galactosyl-(1->3)-glucuronide]

PropertiesImage
MNX_IDMNXM117104 Image of MNXM117104
referencehmdb:HMDB0040859
formulaC54H84O24
global charge0
mol weight1117.242
InChIKeyIMPZGAYJJGGWNV-UHFFFAOYSA-N
InChIInChI=1S/C54H84O24/c1-21-28(56)30(58)34(62)44(71-21)77-41-33(61)32(60)39(42(66)67)76-47(41)74-38-36(64)40(43(68)69)75-46(37(38)65)73-27-12-13-51(6)25(50(27,4)5)11-14-53(8)26(51)10-9-22-23-19-49(2,3)15-17-54(23,18-16-52(22,53)7)48(70)78-45-35(63)31(59)29(57)24(20-55)72-45/h9,21,23-41,44-47,55-65H,10-20H2,1-8H3,(H,66,67)(H,68,69)
SMILESCC1OC(OC2C(OC3C(O)C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CCC7(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC56C)C4(C)C)OC(C(=O)O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O
MNX internals
InChI (mnx)InChI=1/C54H84O24/c1-21-28(56)30(58)34(62)44(71-21)77-41-33(61)32(60)39(42(66)67)76-47(41)74-38-36(64)40(43(68)69)75-46(37(38)65)73-27-12-13-51(6)25(50(27,4)5)11-14-53(8)26(51)10-9-22-23-19-49(2,3)15-17-54(23,18-16-52(22,53)7)48(70)78-45-35(63)31(59)29(57)24(20-55)72-45/h9,21,23-41,44-47,55-65H,10-20H2,1-8H3,(H,66,67)(H,68,69)/t21?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,44?,45?,46?,47?,51?,52?,53?,54? Image of MNXM117104
SMILES (mnx)[CH3:1][CH:21]1[CH:28]([OH:56])[CH:30]([OH:58])[CH:34]([OH:62])[CH:44]([O:77][CH:41]2[CH:33]([OH:61])[CH:32]([OH:60])[CH:39]([C:42](=[O:66])[OH:67])[O:76][CH:47]2[O:74][CH:38]2[CH:36]([OH:64])[CH:40]([C:43](=[O:68])[OH:69])[O:75][CH:46]([O:73][CH:27]3[CH2:12][CH2:13][C:51]4([CH3:6])[CH:25]([CH2:11][CH2:14][C:53]5([CH3:8])[CH:26]4[CH2:10][CH:9]=[C:22]4[CH:23]6[CH2:19][C:49]([CH3:2])([CH3:3])[CH2:15][CH2:17][C:54]6([C:48](=[O:70])[O:78][CH:45]6[CH:35]([OH:63])[CH:31]([OH:59])[CH:29]([OH:57])[CH:24]([CH2:20][OH:55])[O:72]6)[CH2:18][CH2:16][C:52]45[CH3:7])[C:50]3([CH3:4])[CH3:5])[CH:37]2[OH:65])[O:71]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:HMDB0040859
IMPZGAYJJGGWNV-UHFFFAOYSA-N 		28-Glucosyloleanolic acid 3-[rhamnosyl-(1->2)-galactosyl-(1->3)-glucuronide]
28-Glucosyloleanolate 3-[rhamnosyl-(1->2)-galactosyl-(1->3)-glucuronide]
6-[(2-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-6-carboxy-3,5-dihydroxyoxan-4-yl)oxy]-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylate
6-[(2-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-6-carboxy-3,5-dihydroxyoxan-4-yl)oxy]-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid
6-[(2-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-6-carboxy-3,5-dihydroxyoxan-4-yl)oxy]-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid

hmdb:HMDB40859 		secondary/obsolete/fantasy identifier