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Quinoside D

PropertiesImage
MNX_IDMNXM130216 Image of MNXM130216
referencechebi:185498
formulaC47H74O18
global charge0
mol weight927.091
InChIKeyBAJBCZHVQXVBMJ-PQLKQRIHSA-N
InChIInChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-32(54)30(52)29(51)24(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)35(33(55)36(64-40)37(57)58)63-38-31(53)28(50)23(49)20-60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23-,24-,25?,26?,27?,28+,29-,30+,31-,32-,33+,34-,35+,36+,38+,39+,40-,44+,45-,46-,47+/m1/s1
SMILESCC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CCC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@H]2C1
MNX internals
InChI (mnx)InChI=1/C47H74O18/c1-42(2)14-16-47(41(59)65-39-32(54)30(52)29(51)24(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)35(33(55)36(64-40)37(57)58)63-38-31(53)28(50)23(49)20-60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23-,24-,25?,26?,27?,28+,29-,30+,31-,32-,33+,34-,35+,36+,38+,39+,40-,44+,45-,46-,47+/m1/s1 Image of MNXM130216
SMILES (mnx)[CH3:1][C:42]1([CH3:2])[CH2:14][CH2:16][C@:47]2([C:41](=[O:59])[O:65][C@H:39]3[C@H:32]([OH:54])[C@@H:30]([OH:52])[C@H:29]([OH:51])[C@@H:24]([CH2:19][OH:48])[O:61]3)[CH2:17][CH2:15][C@:45]3([CH3:6])[C:21](=[CH:8][CH2:9][CH:26]4[C@@:44]5([CH3:5])[CH2:12][CH2:11][CH:27]([O:62][C@H:40]6[C@H:34]([OH:56])[C@@H:35]([O:63][C@H:38]7[C@H:31]([OH:53])[C@@H:28]([OH:50])[C@H:23]([OH:49])[CH2:20][O:60]7)[C@H:33]([OH:55])[C@@H:36]([C:37](=[O:57])[OH:58])[O:64]6)[C:43]([CH3:3])([CH3:4])[CH:25]5[CH2:10][CH2:13][C@:46]43[CH3:7])[C@H:22]2[CH2:18]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:185498
chebi:185498
BAJBCZHVQXVBMJ-PQLKQRIHSA-N 		Quinoside D
(2S,3S,4S,5R,6R)-6-[[(6aR,6bS,8aS,12aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-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]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
hmdb:HMDB0039851
BAJBCZHVQXVBMJ-UHFFFAOYSA-N 		Quinoside D
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}-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate
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}-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
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}-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
Momordin II (oleanolic acid)
Momordin iic

hmdb:HMDB39851 		secondary/obsolete/fantasy identifier