Hebevinoside III

Properties Image MNX_ID MNXM126374 reference chebi:192209 formula C43H70O13 global charge 0 mol weight 795.02 InChIKey ZSGIZQTTWRMUOQ-ONRVDQHZSA-N InChI InChI=1S/C43H70O13/c1-21(2)11-10-12-22(3)31-28(54-39-36(51)34(49)33(48)29(55-39)20-52-23(4)44)18-43(9)37-26(45)17-25-24(41(37,7)15-16-42(31,43)8)13-14-30(40(25,5)6)56-38-35(50)32(47)27(46)19-53-38/h11,17,22,24,26-39,45-51H,10,12-16,18-20H2,1-9H3/t22-,24+,26-,27-,28-,29-,30?,31+,32+,33-,34-,35-,36-,37?,38+,39-,41-,42-,43+/m1/s1 SMILES CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@@]3(C)C4[C@H](O)C=C5[C@H](CCC(O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C5(C)C)[C@@]4(C)CC[C@]3(C)[C@H]2[C@H](C)CCC=C(C)C)[C@H](O)[C@H](O)[C@@H]1O MNX internals InChI (mnx) InChI=1/C43H70O13/c1-21(2)11-10-12-22(3)31-28(54-39-36(51)34(49)33(48)29(55-39)20-52-23(4)44)18-43(9)37-26(45)17-25-24(41(37,7)15-16-42(31,43)8)13-14-30(40(25,5)6)56-38-35(50)32(47)27(46)19-53-38/h11,17,22,24,26-39,45-51H,10,12-16,18-20H2,1-9H3/t22-,24+,26-,27-,28-,29-,30?,31+,32+,33-,34-,35-,36-,37?,38+,39-,41-,42-,43+/m1/s1 SMILES (mnx) [CH3:1][C:21]([CH3:2])=[CH:11][CH2:10][CH2:12][C@@H:22]([CH3:3])[C@H:31]1[C@H:28]([O:54][C@H:39]2[C@H:36]([OH:51])[C@H:34]([OH:49])[C@H:33]([OH:48])[C@@H:29]([CH2:20][O:52][C:23]([CH3:4])=[O:44])[O:55]2)[CH2:18][C@@:43]2([CH3:9])[CH:37]3[C@H:26]([OH:45])[CH:17]=[C:25]4[C@H:24]([CH2:13][CH2:14][CH:30]([O:56][C@H:38]5[C@H:35]([OH:50])[C@@H:32]([OH:47])[C@H:27]([OH:46])[CH2:19][O:53]5)[C:40]4([CH3:5])[CH3:6])[C@@:41]3([CH3:7])[CH2:15][CH2:16][C@:42]12[CH3:8]

Parent-child relations graph

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