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madecassoside

PropertiesImage
MNX_IDMNXM106379 Image of MNXM106379
referencechebi:66651
formulaC48H78O20
global charge0
mol weight975.132
InChIKeyBNMGUJRJUUDLHW-HCZMHFOYSA-N
InChIInChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3/t19-,20+,21+,23-,24-,25-,26-,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42+,44-,45+,46-,47-,48+/m1/s1
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12
MNX internals
InChI (mnx)InChI=1/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3/t19-,20+,21+,23-,24-,25-,26-,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42+,44-,45+,46-,47-,48+/m1/s1 Image of MNXM106379
SMILES (mnx)[CH3:1][C@@H:19]1[CH2:10][CH2:11][C@:48]2([C:43](=[O:62])[O:68][C@H:42]3[C@H:35]([OH:59])[C@@H:32]([OH:56])[C@H:30]([OH:54])[C@@H:26]([CH2:17][O:63][C@H:40]4[C@H:36]([OH:60])[C@@H:33]([OH:57])[C@H:37]([O:67][C@H:41]5[C@H:34]([OH:58])[C@H:31]([OH:55])[C@@H:29]([OH:53])[C@H:21]([CH3:3])[O:64]5)[C@@H:25]([CH2:16][OH:49])[O:65]4)[O:66]3)[CH2:13][CH2:12][C@:46]3([CH3:6])[C:22](=[CH:8][CH2:9][C@@H:27]4[C@@:44]5([CH3:4])[CH2:14][C@@H:24]([OH:52])[C@H:39]([OH:61])[C@@:45]([CH3:5])([CH2:18][OH:50])[C@@H:38]5[C@H:23]([OH:51])[CH2:15][C@:47]43[CH3:7])[C@@H:28]2[C@H:20]1[CH3:2]
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:66651
chebi:66651
BNMGUJRJUUDLHW-HCZMHFOYSA-N 		madecassoside
6-deoxy-alpha-L-mannopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-1-O-[(2alpha,3beta,6beta)-2,3,6,23-tetrahydroxy-28-oxours-12-en-28-yl]-beta-D-glucopyranose
O-6-deoxy-alpha-L-mannopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl(2alpha,3beta,4alpha,6beta)-2,3,6,23-tetrahydroxyurs-12-en-28-oate
asiaticoside A
hmdb:HMDB0040122
BNMGUJRJUUDLHW-UHFFFAOYSA-N 		Madecassoside
6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylate
Asiaticoside a

hmdb:HMDB40122 		secondary/obsolete/fantasy identifier