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Acetylsoyasaponin A5

PropertiesImage
MNX_IDMNXM118787 Image of MNXM118787
referencehmdb:HMDB0039480
formulaC58H90O26
global charge0
mol weight1203.332
InChIKeyONYGLIKHHLDSEF-UHFFFAOYSA-N
InChIInChI=1S/C58H90O26/c1-24(61)76-31-22-75-51(45(78-26(3)63)42(31)77-25(2)62)81-41-29(64)21-74-49(40(41)70)84-47-46(71)53(4,5)19-28-27-11-12-33-55(7)15-14-34(56(8,23-60)32(55)13-16-58(33,10)57(27,9)18-17-54(28,47)6)80-52-44(38(68)37(67)43(82-52)48(72)73)83-50-39(69)36(66)35(65)30(20-59)79-50/h11,28-47,49-52,59-60,64-71H,12-23H2,1-10H3,(H,72,73)
SMILESCC(=O)OC1COC(OC2C(O)COC(OC3C(O)C(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C(=O)O)C(O)C(O)C8OC8OC(CO)C(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/C58H90O26/c1-24(61)76-31-22-75-51(45(78-26(3)63)42(31)77-25(2)62)81-41-29(64)21-74-49(40(41)70)84-47-46(71)53(4,5)19-28-27-11-12-33-55(7)15-14-34(56(8,23-60)32(55)13-16-58(33,10)57(27,9)18-17-54(28,47)6)80-52-44(38(68)37(67)43(82-52)48(72)73)83-50-39(69)36(66)35(65)30(20-59)79-50/h11,28-47,49-52,59-60,64-71H,12-23H2,1-10H3,(H,72,73)/t28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,49?,50?,51?,52?,54?,55?,56?,57?,58? Image of MNXM118787
SMILES (mnx)[CH3:1][C:24](=[O:61])[O:76][CH:31]1[CH2:22][O:75][CH:51]([O:81][CH:41]2[CH:29]([OH:64])[CH2:21][O:74][CH:49]([O:84][CH:47]3[CH:46]([OH:71])[C:53]([CH3:4])([CH3:5])[CH2:19][CH:28]4[C:27]5=[CH:11][CH2:12][CH:33]6[C:55]7([CH3:7])[CH2:15][CH2:14][CH:34]([O:80][CH:52]8[CH:44]([O:83][CH:50]9[CH:39]([OH:69])[CH:36]([OH:66])[CH:35]([OH:65])[CH:30]([CH2:20][OH:59])[O:79]9)[CH:38]([OH:68])[CH:37]([OH:67])[CH:43]([C:48](=[O:72])[OH:73])[O:82]8)[C:56]([CH3:8])([CH2:23][OH:60])[CH:32]7[CH2:13][CH2:16][C:58]6([CH3:10])[C:57]5([CH3:9])[CH2:18][CH2:17][C:54]43[CH3:6])[CH:40]2[OH:70])[CH:45]([O:78][C:26]([CH3:3])=[O:63])[CH:42]1[O:77][C:25]([CH3:2])=[O:62]
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
hmdb:HMDB0039480
ONYGLIKHHLDSEF-UHFFFAOYSA-N 		Acetylsoyasaponin A5
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-trihydroxy-6-(hydroxymethyl)oxan-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-trihydroxy-6-(hydroxymethyl)oxan-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-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

hmdb:HMDB39480 		secondary/obsolete/fantasy identifier