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Araliasaponin I

PropertiesImage
MNX_IDMNXM119281 Image of MNXM119281
referencechebi:185870
formulaC47H76O18
global charge0
mol weight929.107
InChIKeyDYJBTUINEBYYQT-UHFFFAOYSA-N
InChIInChI=1S/C47H76O18/c1-42(2)14-15-47(41(59)65-40-35(57)33(55)31(53)25(19-49)62-40)22(16-42)21-8-9-27-44(5)12-11-29(43(3,4)26(44)10-13-45(27,6)46(21,7)17-28(47)51)63-38-36(58)37(23(50)20-60-38)64-39-34(56)32(54)30(52)24(18-48)61-39/h8,22-40,48-58H,9-20H2,1-7H3
SMILESCC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1
MNX internals
InChI (mnx)InChI=1/C47H76O18/c1-42(2)14-15-47(41(59)65-40-35(57)33(55)31(53)25(19-49)62-40)22(16-42)21-8-9-27-44(5)12-11-29(43(3,4)26(44)10-13-45(27,6)46(21,7)17-28(47)51)63-38-36(58)37(23(50)20-60-38)64-39-34(56)32(54)30(52)24(18-48)61-39/h8,22-40,48-58H,9-20H2,1-7H3/t22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,44?,45?,46?,47? Image of MNXM119281
SMILES (mnx)[CH3:1][C:42]1([CH3:2])[CH2:14][CH2:15][C:47]2([C:41](=[O:59])[O:65][CH:40]3[CH:35]([OH:57])[CH:33]([OH:55])[CH:31]([OH:53])[CH:25]([CH2:19][OH:49])[O:62]3)[CH:22]([CH2:16]1)[C:21]1=[CH:8][CH2:9][CH:27]3[C:44]4([CH3:5])[CH2:12][CH2:11][CH:29]([O:63][CH:38]5[CH:36]([OH:58])[CH:37]([O:64][CH:39]6[CH:34]([OH:56])[CH:32]([OH:54])[CH:30]([OH:52])[CH:24]([CH2:18][OH:48])[O:61]6)[CH:23]([OH:50])[CH2:20][O:60]5)[C:43]([CH3:3])([CH3:4])[CH:26]4[CH2:10][CH2:13][C:45]3([CH3:6])[C:46]1([CH3:7])[CH2:17][CH:28]2[OH:51]
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:185870
chebi:185870
DYJBTUINEBYYQT-UHFFFAOYSA-N 		Araliasaponin I
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
hmdb:HMDB0036476
DYJBTUINEBYYQT-UHFFFAOYSA-N 		Araliasaponin I
(-)-Araliasaponin I (aralia elata)
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
Araliasaponin I (aralia elata)

hmdb:HMDB36476 		secondary/obsolete/fantasy identifier