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Acetylsoyasaponin A3

PropertiesImage
MNX_IDMNXM118785 Image of MNXM118785
referencehmdb:HMDB0039479
formulaC60H92O27
global charge0
mol weight1245.369
InChIKeyUDWZSXHXZXHZJR-UHFFFAOYSA-N
InChIInChI=1S/C60H92O27/c1-25(62)76-23-33-43(79-26(2)63)46(80-27(3)64)47(81-28(4)65)54(82-33)84-42-32(67)22-78-52(41(42)72)87-49-48(73)55(5,6)20-30-29-12-13-35-57(8)16-15-36(58(9,24-61)34(57)14-17-60(35,11)59(29,10)19-18-56(30,49)7)83-53-45(39(70)38(69)44(85-53)50(74)75)86-51-40(71)37(68)31(66)21-77-51/h12,30-49,51-54,61,66-73H,13-24H2,1-11H3,(H,74,75)
SMILESCC(=O)OCC1OC(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)C(OC(C)=O)C1OC(C)=O
MNX internals
InChI (mnx)InChI=1/C60H92O27/c1-25(62)76-23-33-43(79-26(2)63)46(80-27(3)64)47(81-28(4)65)54(82-33)84-42-32(67)22-78-52(41(42)72)87-49-48(73)55(5,6)20-30-29-12-13-35-57(8)16-15-36(58(9,24-61)34(57)14-17-60(35,11)59(29,10)19-18-56(30,49)7)83-53-45(39(70)38(69)44(85-53)50(74)75)86-51-40(71)37(68)31(66)21-77-51/h12,30-49,51-54,61,66-73H,13-24H2,1-11H3,(H,74,75)/t30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,51?,52?,53?,54?,56?,57?,58?,59?,60? Image of MNXM118785
SMILES (mnx)[CH3:1][C:25](=[O:62])[O:76][CH2:23][CH:33]1[CH:43]([O:79][C:26]([CH3:2])=[O:63])[CH:46]([O:80][C:27]([CH3:3])=[O:64])[CH:47]([O:81][C:28]([CH3:4])=[O:65])[CH:54]([O:84][CH:42]2[CH:32]([OH:67])[CH2:22][O:78][CH:52]([O:87][CH:49]3[CH:48]([OH:73])[C:55]([CH3:5])([CH3:6])[CH2:20][CH:30]4[C:29]5=[CH:12][CH2:13][CH:35]6[C:57]7([CH3:8])[CH2:16][CH2:15][CH:36]([O:83][CH:53]8[CH:45]([O:86][CH:51]9[CH:40]([OH:71])[CH:37]([OH:68])[CH:31]([OH:66])[CH2:21][O:77]9)[CH:39]([OH:70])[CH:38]([OH:69])[CH:44]([C:50](=[O:74])[OH:75])[O:85]8)[C:58]([CH3:9])([CH2:24][OH:61])[CH:34]7[CH2:14][CH2:17][C:60]6([CH3:11])[C:59]5([CH3:10])[CH2:19][CH2:18][C:56]43[CH3:7])[CH:41]2[OH:72])[O:82]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:HMDB0039479
UDWZSXHXZXHZJR-UHFFFAOYSA-N 		Acetylsoyasaponin A3
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)-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)-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)-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)-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)-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

hmdb:HMDB39479 		secondary/obsolete/fantasy identifier