13-sophorosyloxydocosanoate 6',6''-diacetate

Properties Image MNX_ID MNXM9697 reference chebi:51078 formula C38H68O15 global charge 0 mol weight 764.947 InChIKey LGIFCELMJBBHMO-SGQFWHNCSA-N InChI InChI=1S/C38H68O15/c1-4-5-6-7-11-14-17-20-27(21-18-15-12-9-8-10-13-16-19-22-30(41)42)50-38-36(34(46)32(44)29(52-38)24-49-26(3)40)53-37-35(47)33(45)31(43)28(51-37)23-48-25(2)39/h27-29,31-38,43-47H,4-24H2,1-3H3,(H,41,42)/t27?,28-,29-,31-,32-,33+,34+,35-,36-,37+,38-/m1/s1 SMILES CCCCCCCCCC(CCCCCCCCCCCC(=O)O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O MNX internals InChI (mnx) InChI=1/C38H68O15/c1-4-5-6-7-11-14-17-20-27(21-18-15-12-9-8-10-13-16-19-22-30(41)42)50-38-36(34(46)32(44)29(52-38)24-49-26(3)40)53-37-35(47)33(45)31(43)28(51-37)23-48-25(2)39/h27-29,31-38,43-47H,4-24H2,1-3H3,(H,41,42)/t27?,28-,29-,31-,32-,33+,34+,35-,36-,37+,38-/m1/s1 SMILES (mnx) [CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:11][CH2:14][CH2:17][CH2:20][CH:27]([CH2:21][CH2:18][CH2:15][CH2:12][CH2:9][CH2:8][CH2:10][CH2:13][CH2:16][CH2:19][CH2:22][C:30](=[O:41])[OH:42])[O:50][C@H:38]1[C@H:36]([O:53][C@H:37]2[C@H:35]([OH:47])[C@@H:33]([OH:45])[C@H:31]([OH:43])[C@@H:28]([CH2:23][O:48][C:25]([CH3:2])=[O:39])[O:51]2)[C@@H:34]([OH:46])[C@H:32]([OH:44])[C@@H:29]([CH2:24][O:49][C:26]([CH3:3])=[O:40])[O:52]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 2 in models (compartimentalized) 0