CDP-N-methylethanolamine

Properties Image MNX_ID MNXM3941 reference chebi:57547 formula C12H21N4O11P2 global charge -1 mol weight 459.265 InChIKey RSPRLQAZJOAGFP-QCNRFFRDSA-M InChI InChI=1S/C12H22N4O11P2/c1-14-3-5-24-28(20,21)27-29(22,23)25-6-7-9(17)10(18)11(26-7)16-4-2-8(13)15-12(16)19/h2,4,7,9-11,14,17-18H,3,5-6H2,1H3,(H,20,21)(H,22,23)(H2,13,15,19)/p-1/t7-,9-,10-,11-/m1/s1 SMILES C[NH2+]CCOP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O MNX internals InChI (mnx) InChI=1/C12H22N4O11P2/c1-14-3-5-24-28(20,21)27-29(22,23)25-6-7-9(17)10(18)11(26-7)16-4-2-8(13)15-12(16)19/h2,4,7,9-11,14,17-18H,3,5-6H2,1H3,(H,20,21)(H,22,23)(H2,13,15,19)/t7-,9-,10-,11-/m1/s1 SMILES (mnx) [CH3:1][NH:14][CH2:3][CH2:5][O:24][P:28]([OH:20])(=[O:21])[O:27][P:29]([OH:22])(=[O:23])[O:25][CH2:6][C@@H:7]1[C@@H:9]([OH:17])[C@@H:10]([OH:18])[C@H:11]([N:16]2[CH:4]=[CH:2][C:8](=[NH:13])[N:15]=[C:12]2[OH:19])[O:26]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 6 in models (compartimentalized) 1