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kalopanaxsaponin B

PropertiesImage
MNX_IDMNXM105936 Image of MNXM105936
referencechebi:69371
formulaC59H96O26
global charge0
mol weight1221.391
InChIKeyRYHDIBJJJRNDSX-MCGLQMIESA-N
InChIInChI=1S/C59H96O26/c1-24-34(63)38(67)42(71)49(78-24)83-46-29(20-60)80-48(45(74)41(46)70)77-22-30-37(66)40(69)44(73)51(81-30)85-53(75)59-17-15-54(3,4)19-27(59)26-9-10-32-55(5)13-12-33(56(6,23-61)31(55)11-14-58(32,8)57(26,7)16-18-59)82-52-47(36(65)28(62)21-76-52)84-50-43(72)39(68)35(64)25(2)79-50/h9,24-25,27-52,60-74H,10-23H2,1-8H3/t24-,25-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56-,57+,58+,59-/m0/s1
SMILESC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
MNX internals
InChI (mnx)InChI=1/C59H96O26/c1-24-34(63)38(67)42(71)49(78-24)83-46-29(20-60)80-48(45(74)41(46)70)77-22-30-37(66)40(69)44(73)51(81-30)85-53(75)59-17-15-54(3,4)19-27(59)26-9-10-32-55(5)13-12-33(56(6,23-61)31(55)11-14-58(32,8)57(26,7)16-18-59)82-52-47(36(65)28(62)21-76-52)84-50-43(72)39(68)35(64)25(2)79-50/h9,24-25,27-52,60-74H,10-23H2,1-8H3/t24-,25-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56-,57+,58+,59-/m0/s1 Image of MNXM105936
SMILES (mnx)[CH3:1][C@H:24]1[C@H:34]([OH:63])[C@@H:38]([OH:67])[C@@H:42]([OH:71])[C@H:49]([O:83][C@@H:46]2[C@@H:29]([CH2:20][OH:60])[O:80][C@@H:48]([O:77][CH2:22][C@@H:30]3[C@@H:37]([OH:66])[C@H:40]([OH:69])[C@@H:44]([OH:73])[C@H:51]([O:85][C:53]([C@:59]45[CH2:17][CH2:15][C:54]([CH3:3])([CH3:4])[CH2:19][C@H:27]4[C:26]4=[CH:9][CH2:10][C@@H:32]6[C@@:55]7([CH3:5])[CH2:13][CH2:12][C@H:33]([O:82][C@H:52]8[C@H:47]([O:84][C@H:50]9[C@H:43]([OH:72])[C@H:39]([OH:68])[C@@H:35]([OH:64])[C@H:25]([CH3:2])[O:79]9)[C@@H:36]([OH:65])[C@@H:28]([OH:62])[CH2:21][O:76]8)[C@@:56]([CH3:6])([CH2:23][OH:61])[C@@H:31]7[CH2:11][CH2:14][C@@:58]6([CH3:8])[C@:57]4([CH3:7])[CH2:16][CH2:18]5)=[O:75])[O:81]3)[C@H:45]([OH:74])[C@H:41]2[OH:70])[O:78]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:69371
chebi:69371
RYHDIBJJJRNDSX-MCGLQMIESA-N 		kalopanaxsaponin B
6-deoxy-alpha-L-mannopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-1-O-[(3beta)-3-{[2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl]oxy}-23-hydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose
akebia saponin PK
akeboside Sth
glycoside L-H2
hederacoside C
hederagenin 3-O-alpha-L-rhamnopyranosyl-(1->2)-O-alpha-L-arabinopyranoside 28-O-alpha-L-rhamnopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->6)-O-beta-D-glucopyranosyl ester
hederoside H1
pericarsaponin Pk
pulsatilla saponin F
tauroside H2
tauroside St-H2
hmdb:HMDB0253064
RYHDIBJJJRNDSX-UHFFFAOYSA-N 		Hederacoside C
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 10-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-9-(hydroxymethyl)-2,2,6a,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 10-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-9-(hydroxymethyl)-2,2,6a,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 10-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
Kalopanax saponin b
Kalopanaxsaponin b
Kizuta saponin K(12)
Kizuta saponin K12