TR-Saponin A

Properties Image MNX_ID MNXM144925 reference chebi:230098 formula C52H78O20 global charge 0 mol weight 1023.176 InChIKey VXQCKKNUNHNYPF-KBZHBASMSA-N InChI InChI=1S/C52H78O20/c1-12-23(3)42(63)71-39-40(72-43(64)24(4)13-2)52(22-53)26(20-47(39,5)6)25-14-15-28-48(7)18-17-30(50(9,46(65)66-11)29(48)16-19-49(28,8)51(25,10)37(59)38(52)60)68-45-34(58)35(33(57)36(70-45)41(61)62)69-44-32(56)31(55)27(54)21-67-44/h12-14,26-40,44-45,53-60H,15-22H2,1-11H3,(H,61,62)/b23-12-,24-13- SMILES C/C=C(/C)C(=O)OC1C(OC(=O)/C(C)=C\C)C2(CO)C(CC1(C)C)C1=CCC3C4(C)CCC(OC5OC(C(=O)O)C(O)C(OC6OCC(O)C(O)C6O)C5O)C(C)(C(=O)OC)C4CCC3(C)C1(C)C(O)C2O MNX internals InChI (mnx) InChI=1/C52H78O20/c1-12-23(3)42(63)71-39-40(72-43(64)24(4)13-2)52(22-53)26(20-47(39,5)6)25-14-15-28-48(7)18-17-30(50(9,46(65)66-11)29(48)16-19-49(28,8)51(25,10)37(59)38(52)60)68-45-34(58)35(33(57)36(70-45)41(61)62)69-44-32(56)31(55)27(54)21-67-44/h12-14,26-40,44-45,53-60H,15-22H2,1-11H3,(H,61,62)/b23-12-,24-13-/t26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,44?,45?,48?,49?,50?,51?,52? SMILES (mnx) [CH3:1]/[CH:12]=[C:23](/[CH3:3])[C:42](=[O:63])[O:71][CH:39]1[CH:40]([O:72][C:43](/[C:24]([CH3:4])=[CH:13]\[CH3:2])=[O:64])[C:52]2([CH2:22][OH:53])[CH:26]([CH2:20][C:47]1([CH3:5])[CH3:6])[C:25]1=[CH:14][CH2:15][CH:28]3[C:48]4([CH3:7])[CH2:18][CH2:17][CH:30]([O:68][CH:45]5[CH:34]([OH:58])[CH:35]([O:69][CH:44]6[CH:32]([OH:56])[CH:31]([OH:55])[CH:27]([OH:54])[CH2:21][O:67]6)[CH:33]([OH:57])[CH:36]([C:41](=[O:61])[OH:62])[O:70]5)[C:50]([CH3:9])([C:46](=[O:65])[O:66][CH3:11])[CH:29]4[CH2:16][CH2:19][C:49]3([CH3:8])[C:51]1([CH3:10])[CH:37]([OH:59])[CH:38]2[OH:60]

Parent-child relations graph

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