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Acetylsoyasaponin A6

PropertiesImage
MNX_IDMNXM118788 Image of MNXM118788
referencechebi:230939
formulaC57H88O25
global charge0
mol weight1173.306
InChIKeyNYYNWFSJUAJYCV-UHFFFAOYSA-N
InChIInChI=1S/C57H88O25/c1-24(59)75-31-22-74-50(44(77-26(3)61)41(31)76-25(2)60)79-40-30(63)21-73-49(39(40)68)82-46-45(69)52(4,5)19-28-27-11-12-33-54(7)15-14-34(55(8,23-58)32(54)13-16-57(33,10)56(27,9)18-17-53(28,46)6)78-51-43(37(66)36(65)42(80-51)47(70)71)81-48-38(67)35(64)29(62)20-72-48/h11,28-46,48-51,58,62-69H,12-23H2,1-10H3,(H,70,71)
SMILESCC(=O)OC1COC(OC2C(O)COC(OC3C(O)C(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C(=O)O)C(O)C(O)C8OC8OCC(O)C(O)C8O)C(C)(CO)C7CCC6(C)C5(C)CCC43C)C2O)C(OC(C)=O)C1OC(C)=O
MNX internals
InChI (mnx)InChI=1/C57H88O25/c1-24(59)75-31-22-74-50(44(77-26(3)61)41(31)76-25(2)60)79-40-30(63)21-73-49(39(40)68)82-46-45(69)52(4,5)19-28-27-11-12-33-54(7)15-14-34(55(8,23-58)32(54)13-16-57(33,10)56(27,9)18-17-53(28,46)6)78-51-43(37(66)36(65)42(80-51)47(70)71)81-48-38(67)35(64)29(62)20-72-48/h11,28-46,48-51,58,62-69H,12-23H2,1-10H3,(H,70,71)/t28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,48?,49?,50?,51?,53?,54?,55?,56?,57? Image of MNXM118788
SMILES (mnx)[CH3:1][C:24](=[O:59])[O:75][CH:31]1[CH2:22][O:74][CH:50]([O:79][CH:40]2[CH:30]([OH:63])[CH2:21][O:73][CH:49]([O:82][CH:46]3[CH:45]([OH:69])[C:52]([CH3:4])([CH3:5])[CH2:19][CH:28]4[C:27]5=[CH:11][CH2:12][CH:33]6[C:54]7([CH3:7])[CH2:15][CH2:14][CH:34]([O:78][CH:51]8[CH:43]([O:81][CH:48]9[CH:38]([OH:67])[CH:35]([OH:64])[CH:29]([OH:62])[CH2:20][O:72]9)[CH:37]([OH:66])[CH:36]([OH:65])[CH:42]([C:47](=[O:70])[OH:71])[O:80]8)[C:55]([CH3:8])([CH2:23][OH:58])[CH:32]7[CH2:13][CH2:16][C:57]6([CH3:10])[C:56]5([CH3:9])[CH2:18][CH2:17][C:53]43[CH3:6])[CH:39]2[OH:68])[CH:44]([O:77][C:26]([CH3:3])=[O:61])[CH:41]1[O:76][C:25]([CH3:2])=[O:60]
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:230939
chebi:230939
NYYNWFSJUAJYCV-UHFFFAOYSA-N 		Acetylsoyasaponin A6
6-[[9-[3,5-dihydroxy-4-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-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-carboxylic acid
hmdb:HMDB0039478
NYYNWFSJUAJYCV-UHFFFAOYSA-N 		Acetylsoyasaponin A6
6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-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
6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-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
6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-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-carboxylic acid

hmdb:HMDB39478 		secondary/obsolete/fantasy identifier