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Pseudoginsenoside RT1 methyl ester

PropertiesImage
MNX_IDMNXM108301 Image of MNXM108301
referencechebi:67984
formulaC48H76O18
global charge0
mol weight941.118
InChIKeyUTOALNGAUDOJKI-IAHYJYCFSA-N
InChIInChI=1S/C48H76O18/c1-43(2)15-17-48(42(59)66-40-35(57)31(53)30(52)25(20-49)62-40)18-16-46(6)22(23(48)19-43)9-10-27-45(5)13-12-28(44(3,4)26(45)11-14-47(27,46)7)63-41-37(33(55)32(54)36(64-41)38(58)60-8)65-39-34(56)29(51)24(50)21-61-39/h9,23-37,39-41,49-57H,10-21H2,1-8H3/t23-,24+,25+,26-,27+,28-,29-,30+,31-,32-,33-,34+,35+,36-,37+,39-,40-,41+,45-,46+,47+,48-/m0/s1
SMILESCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C48H76O18/c1-43(2)15-17-48(42(59)66-40-35(57)31(53)30(52)25(20-49)62-40)18-16-46(6)22(23(48)19-43)9-10-27-45(5)13-12-28(44(3,4)26(45)11-14-47(27,46)7)63-41-37(33(55)32(54)36(64-41)38(58)60-8)65-39-34(56)29(51)24(50)21-61-39/h9,23-37,39-41,49-57H,10-21H2,1-8H3/t23-,24+,25+,26-,27+,28-,29-,30+,31-,32-,33-,34+,35+,36-,37+,39-,40-,41+,45-,46+,47+,48-/m0/s1 Image of MNXM108301
SMILES (mnx)[CH3:1][C:43]1([CH3:2])[CH2:15][CH2:17][C@:48]2([C:42](=[O:59])[O:66][C@H:40]3[C@H:35]([OH:57])[C@@H:31]([OH:53])[C@H:30]([OH:52])[C@@H:25]([CH2:20][OH:49])[O:62]3)[CH2:18][CH2:16][C@:46]3([CH3:6])[C:22](=[CH:9][CH2:10][C@@H:27]4[C@@:45]5([CH3:5])[CH2:13][CH2:12][C@H:28]([O:63][C@H:41]6[C@H:37]([O:65][C@H:39]7[C@H:34]([OH:56])[C@@H:29]([OH:51])[C@H:24]([OH:50])[CH2:21][O:61]7)[C@@H:33]([OH:55])[C@H:32]([OH:54])[C@@H:36]([C:38](=[O:58])[O:60][CH3:8])[O:64]6)[C:44]([CH3:3])([CH3:4])[C@@H:26]5[CH2:11][CH2:14][C@:47]43[CH3:7])[C@@H:23]2[CH2:19]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:67984
chebi:67984
UTOALNGAUDOJKI-IAHYJYCFSA-N 		Pseudoginsenoside RT1 methyl ester
1-O-[(3beta)-3-{[6-Methyl-2-O-(alpha-D-xylopyranosyl)-beta-D-glucopyranuronosyl]oxy}-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose
hmdb:HMDB0039420
UTOALNGAUDOJKI-UHFFFAOYSA-N 		28-Glucosyloleanolic acid 3-[arabinosyl-(1->2)-6-methylglucuronide]
28-Glucosyloleanolate 3-[arabinosyl-(1->2)-6-methylglucuronide]
Methyl 6-{[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}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
methyl 6-{[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}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate
methyl 6-{[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}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate

CHEBI:173311
chebi:173311
UTOALNGAUDOJKI-UHFFFAOYSA-N 		28-Glucosyloleanolic acid 3-[arabinosyl-(1->2)-6-methylglucuronide]
methyl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylate

hmdb:HMDB39420 		secondary/obsolete/fantasy identifier