Momordin Ia

Properties Image MNX_ID MNXM128119 reference chebi:185848 formula C42H66O13 global charge 0 mol weight 778.977 InChIKey YLACYPLYIMKUHI-UHFFFAOYSA-N InChI InChI=1S/C42H66O13/c1-37(2)15-17-42(36(49)50)18-16-40(6)21(22(42)19-37)9-10-25-39(5)13-12-26(38(3,4)24(39)11-14-41(25,40)7)53-35-30(47)31(29(46)32(55-35)33(48)51-8)54-34-28(45)27(44)23(43)20-52-34/h9,22-32,34-35,43-47H,10-20H2,1-8H3,(H,49,50) SMILES COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)O)CCC34C)C2(C)C)C(O)C(OC2OCC(O)C(O)C2O)C1O MNX internals InChI (mnx) InChI=1/C42H66O13/c1-37(2)15-17-42(36(49)50)18-16-40(6)21(22(42)19-37)9-10-25-39(5)13-12-26(38(3,4)24(39)11-14-41(25,40)7)53-35-30(47)31(29(46)32(55-35)33(48)51-8)54-34-28(45)27(44)23(43)20-52-34/h9,22-32,34-35,43-47H,10-20H2,1-8H3,(H,49,50)/t22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,34?,35?,39?,40?,41?,42? SMILES (mnx) [CH3:1][C:37]1([CH3:2])[CH2:15][CH2:17][C:42]2([C:36](=[O:49])[OH:50])[CH2:18][CH2:16][C:40]3([CH3:6])[C:21](=[CH:9][CH2:10][CH:25]4[C:39]5([CH3:5])[CH2:13][CH2:12][CH:26]([O:53][CH:35]6[CH:30]([OH:47])[CH:31]([O:54][CH:34]7[CH:28]([OH:45])[CH:27]([OH:44])[CH:23]([OH:43])[CH2:20][O:52]7)[CH:29]([OH:46])[CH:32]([C:33](=[O:48])[O:51][CH3:8])[O:55]6)[C:38]([CH3:3])([CH3:4])[CH:24]5[CH2:11][CH2:14][C:41]43[CH3:7])[CH:22]2[CH2:19]1

Parent-child relations graph

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