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Acetylsoyasaponin A1

PropertiesImage
MNX_IDMNXM118783 Image of MNXM118783
referencehmdb:HMDB0039476
formulaC67H104O33
global charge0
mol weight1437.536
InChIKeyYZNCIXVBVQRGQN-UHFFFAOYSA-N
InChIInChI=1S/C67H104O33/c1-26(71)87-24-35-48(89-27(2)72)52(90-28(3)73)53(91-29(4)74)61(94-35)96-47-32(75)23-88-57(46(47)83)100-55-54(84)62(5,6)20-31-30-12-13-37-64(8)16-15-38(65(9,25-70)36(64)14-17-67(37,11)66(30,10)19-18-63(31,55)7)95-60-51(44(81)43(80)49(97-60)56(85)86)99-59-50(42(79)40(77)34(22-69)93-59)98-58-45(82)41(78)39(76)33(21-68)92-58/h12,31-55,57-61,68-70,75-84H,13-25H2,1-11H3,(H,85,86)
SMILESCC(=O)OCC1OC(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)C8OC8OC(CO)C(O)C(O)C8O)C(C)(CO)C7CCC6(C)C5(C)CCC43C)C2O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
MNX internals
InChI (mnx)InChI=1/C67H104O33/c1-26(71)87-24-35-48(89-27(2)72)52(90-28(3)73)53(91-29(4)74)61(94-35)96-47-32(75)23-88-57(46(47)83)100-55-54(84)62(5,6)20-31-30-12-13-37-64(8)16-15-38(65(9,25-70)36(64)14-17-67(37,11)66(30,10)19-18-63(31,55)7)95-60-51(44(81)43(80)49(97-60)56(85)86)99-59-50(42(79)40(77)34(22-69)93-59)98-58-45(82)41(78)39(76)33(21-68)92-58/h12,31-55,57-61,68-70,75-84H,13-25H2,1-11H3,(H,85,86)/t31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,57?,58?,59?,60?,61?,63?,64?,65?,66?,67? Image of MNXM118783
SMILES (mnx)[CH3:1][C:26](=[O:71])[O:87][CH2:24][CH:35]1[CH:48]([O:89][C:27]([CH3:2])=[O:72])[CH:52]([O:90][C:28]([CH3:3])=[O:73])[CH:53]([O:91][C:29]([CH3:4])=[O:74])[CH:61]([O:96][CH:47]2[CH:32]([OH:75])[CH2:23][O:88][CH:57]([O:100][CH:55]3[CH:54]([OH:84])[C:62]([CH3:5])([CH3:6])[CH2:20][CH:31]4[C:30]5=[CH:12][CH2:13][CH:37]6[C:64]7([CH3:8])[CH2:16][CH2:15][CH:38]([O:95][CH:60]8[CH:51]([O:99][CH:59]9[CH:50]([O:98][CH:58]%10[CH:45]([OH:82])[CH:41]([OH:78])[CH:39]([OH:76])[CH:33]([CH2:21][OH:68])[O:92]%10)[CH:42]([OH:79])[CH:40]([OH:77])[CH:34]([CH2:22][OH:69])[O:93]9)[CH:44]([OH:81])[CH:43]([OH:80])[CH:49]([C:56](=[O:85])[OH:86])[O:97]8)[C:65]([CH3:9])([CH2:25][OH:70])[CH:36]7[CH2:14][CH2:17][C:67]6([CH3:11])[C:66]5([CH3:10])[CH2:19][CH2:18][C:63]43[CH3:7])[CH:46]2[OH:83])[O:94]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
hmdb:HMDB0039476
YZNCIXVBVQRGQN-UHFFFAOYSA-N 		Acetylsoyasaponin A1
6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]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)-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylate
6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]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)-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]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)-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

hmdb:HMDB39476 		secondary/obsolete/fantasy identifier