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

PropertiesImage
MNX_IDMNXM130190 Image of MNXM130190
referencechebi:188334
formulaC48H74O20
global charge0
mol weight971.1
InChIKeyQRMHDTDMGJTOJK-UHFFFAOYSA-N
InChIInChI=1S/C48H74O20/c1-20-28(52)30(54)32(56)39(63-20)66-35-34(58)36(38(59)60)67-41(37(35)68-40-33(57)31(55)29(53)23(18-49)64-40)65-27-11-12-44(4)24(45(27,5)19-50)10-13-46(6)25(44)9-8-21-22-16-43(2,3)14-15-48(22,42(61)62)26(51)17-47(21,46)7/h8,19-20,22-37,39-41,49,51-58H,9-18H2,1-7H3,(H,59,60)(H,61,62)
SMILESCC1OC(OC2C(O)C(C(=O)O)OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)O)C(O)CC45C)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
MNX internals
InChI (mnx)InChI=1/C48H74O20/c1-20-28(52)30(54)32(56)39(63-20)66-35-34(58)36(38(59)60)67-41(37(35)68-40-33(57)31(55)29(53)23(18-49)64-40)65-27-11-12-44(4)24(45(27,5)19-50)10-13-46(6)25(44)9-8-21-22-16-43(2,3)14-15-48(22,42(61)62)26(51)17-47(21,46)7/h8,19-20,22-37,39-41,49,51-58H,9-18H2,1-7H3,(H,59,60)(H,61,62)/t20?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,39?,40?,41?,44?,45?,46?,47?,48? Image of MNXM130190
SMILES (mnx)[CH3:1][CH:20]1[CH:28]([OH:52])[CH:30]([OH:54])[CH:32]([OH:56])[CH:39]([O:66][CH:35]2[CH:34]([OH:58])[CH:36]([C:38](=[O:59])[OH:60])[O:67][CH:41]([O:65][CH:27]3[CH2:11][CH2:12][C:44]4([CH3:4])[CH:24]([CH2:10][CH2:13][C:46]5([CH3:6])[CH:25]4[CH2:9][CH:8]=[C:21]4[CH:22]6[CH2:16][C:43]([CH3:2])([CH3:3])[CH2:14][CH2:15][C:48]6([C:42](=[O:61])[OH:62])[CH:26]([OH:51])[CH2:17][C:47]45[CH3:7])[C:45]3([CH3:5])[CH:19]=[O:50])[CH:37]2[O:68][CH:40]2[CH:33]([OH:57])[CH:31]([OH:55])[CH:29]([OH:53])[CH:23]([CH2:18][OH:49])[O:64]2)[O:63]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:188334
chebi:188334
QRMHDTDMGJTOJK-UHFFFAOYSA-N 		Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide]
6-[(8a-carboxy-4-ormyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid
hmdb:HMDB0033405
QRMHDTDMGJTOJK-UHFFFAOYSA-N 		Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide]
6-[(8a-Carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylate
6-[(8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid
6-[(8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid
Quillaate 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide]

hmdb:HMDB33405 		secondary/obsolete/fantasy identifier