Licoricesaponin K2

Properties Image MNX_ID MNXM127330 reference hmdb:HMDB0039250 formula C42H62O16 global charge 0 mol weight 822.942 InChIKey IPBGQSWRSQPGCF-UHFFFAOYSA-N InChI InChI=1S/C42H62O16/c1-37-13-14-38(2,36(53)54)17-20(37)19-7-8-22-39(3)11-10-23(40(4,18-43)21(39)9-12-42(22,6)41(19,5)16-15-37)55-35-31(27(47)26(46)30(57-35)33(51)52)58-34-28(48)24(44)25(45)29(56-34)32(49)50/h7-8,21-31,34-35,43-48H,9-18H2,1-6H3,(H,49,50)(H,51,52)(H,53,54) SMILES CC1(C(=O)O)CCC2(C)CCC3(C)C(=C2C1)C=CC1C2(C)CCC(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C(=O)O)C(O)C(O)C4O)C(C)(CO)C2CCC13C MNX internals InChI (mnx) InChI=1/C42H62O16/c1-37-13-14-38(2,36(53)54)17-20(37)19-7-8-22-39(3)11-10-23(40(4,18-43)21(39)9-12-42(22,6)41(19,5)16-15-37)55-35-31(27(47)26(46)30(57-35)33(51)52)58-34-28(48)24(44)25(45)29(56-34)32(49)50/h7-8,21-31,34-35,43-48H,9-18H2,1-6H3,(H,49,50)(H,51,52)(H,53,54)/t21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,34?,35?,37?,38?,39?,40?,41?,42? SMILES (mnx) [CH3:1][C:37]12[CH2:13][CH2:14][C:38]([CH3:2])([C:36](=[O:53])[OH:54])[CH2:17][C:20]1=[C:19]1[CH:7]=[CH:8][CH:22]3[C:39]4([CH3:3])[CH2:11][CH2:10][CH:23]([O:55][CH:35]5[CH:31]([O:58][CH:34]6[CH:28]([OH:48])[CH:24]([OH:44])[CH:25]([OH:45])[CH:29]([C:32](=[O:49])[OH:50])[O:56]6)[CH:27]([OH:47])[CH:26]([OH:46])[CH:30]([C:33](=[O:51])[OH:52])[O:57]5)[C:40]([CH3:4])([CH2:18][OH:43])[CH:21]4[CH2:9][CH2:12][C:42]3([CH3:6])[C:41]1([CH3:5])[CH2:16][CH2:15]2

Parent-child relations graph

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