Licoricesaponin B2

Properties Image MNX_ID MNXM127323 reference chebi:176323 formula C42H64O15 global charge 0 mol weight 808.959 InChIKey BCNKILSUUHWRTG-UHFFFAOYSA-N InChI InChI=1S/C42H64O15/c1-37(2)21-10-13-42(7)22(9-8-19-20-18-39(4,36(52)53)15-14-38(20,3)16-17-41(19,42)6)40(21,5)12-11-23(37)54-35-31(27(46)26(45)30(56-35)33(50)51)57-34-28(47)24(43)25(44)29(55-34)32(48)49/h8,20-31,34-35,43-47H,9-18H2,1-7H3,(H,48,49)(H,50,51)(H,52,53) SMILES CC1(C(=O)O)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 MNX internals InChI (mnx) InChI=1/C42H64O15/c1-37(2)21-10-13-42(7)22(9-8-19-20-18-39(4,36(52)53)15-14-38(20,3)16-17-41(19,42)6)40(21,5)12-11-23(37)54-35-31(27(46)26(45)30(56-35)33(50)51)57-34-28(47)24(43)25(44)29(55-34)32(48)49/h8,20-31,34-35,43-47H,9-18H2,1-7H3,(H,48,49)(H,50,51)(H,52,53)/t20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,34?,35?,38?,39?,40?,41?,42? SMILES (mnx) [CH3:1][C:37]1([CH3:2])[CH:21]2[CH2:10][CH2:13][C:42]3([CH3:7])[CH:22]([CH2:9][CH:8]=[C:19]4[CH:20]5[CH2:18][C:39]([CH3:4])([C:36](=[O:52])[OH:53])[CH2:15][CH2:14][C:38]5([CH3:3])[CH2:16][CH2:17][C:41]43[CH3:6])[C:40]2([CH3:5])[CH2:12][CH2:11][CH:23]1[O:54][CH:35]1[CH:31]([O:57][CH:34]2[CH:28]([OH:47])[CH:24]([OH:43])[CH:25]([OH:44])[CH:29]([C:32](=[O:48])[OH:49])[O:55]2)[CH:27]([OH:46])[CH:26]([OH:45])[CH:30]([C:33](=[O:50])[OH:51])[O:56]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0