demethyllactenocin

Properties Image MNX_ID MNXM6235 reference chebi:76810 formula C37H62NO14 global charge 1 mol weight 744.896 InChIKey QZCOVMJUGCBXHV-AVCFMDPFSA-O InChI InChI=1S/C37H61NO14/c1-9-27-24(17-48-36-34(47)33(46)31(44)22(6)49-36)14-18(2)10-11-25(40)19(3)15-23(12-13-39)35(20(4)26(41)16-28(42)51-27)52-37-32(45)29(38(7)8)30(43)21(5)50-37/h10-11,13-14,19-24,26-27,29-37,41,43-47H,9,12,15-17H2,1-8H3/p+1/b11-10+,18-14+/t19-,20+,21-,22-,23+,24-,26-,27-,29+,30-,31-,32-,33-,34-,35-,36-,37+/m1/s1 SMILES CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O MNX internals InChI (mnx) InChI=1/C37H61NO14/c1-9-27-24(17-48-36-34(47)33(46)31(44)22(6)49-36)14-18(2)10-11-25(40)19(3)15-23(12-13-39)35(20(4)26(41)16-28(42)51-27)52-37-32(45)29(38(7)8)30(43)21(5)50-37/h10-11,13-14,19-24,26-27,29-37,41,43-47H,9,12,15-17H2,1-8H3/b11-10+,18-14+/t19-,20+,21-,22-,23+,24-,26-,27-,29+,30-,31-,32-,33-,34-,35-,36-,37+/m1/s1 SMILES (mnx) [CH3:1][CH2:9][C@@H:27]1[C@@H:24]([CH2:17][O:48][C@H:36]2[C@H:34]([OH:47])[C@H:33]([OH:46])[C@H:31]([OH:44])[C@@H:22]([CH3:6])[O:49]2)/[CH:14]=[C:18]([CH3:2])/[CH:10]=[CH:11]/[C:25](=[O:40])[C@H:19]([CH3:3])[CH2:15][C@H:23]([CH2:12][CH:13]=[O:39])[C@H:35]([O:52][C@H:37]2[C@H:32]([OH:45])[C@@H:29]([N:38]([CH3:7])[CH3:8])[C@H:30]([OH:43])[C@@H:21]([CH3:5])[O:50]2)[C@@H:20]([CH3:4])[C@H:26]([OH:41])[CH2:16][C:28](=[O:42])[O:51]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 3 in models (compartimentalized) 0