CMP-N,N-diacetyllegionaminate

Properties Image MNX_ID MNXM16758 reference chebi:68670 formula C22H32N5O15P global charge -2 mol weight 637.492 InChIKey XTZJKGIMUFZFBV-QBAABWDMSA-L InChI InChI=1S/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/p-2/t8-,11+,12-,14-,15-,16-,17-,18+,19-,22-/m1/s1 SMILES CC(=O)N[C@@H]([C@@H]1O[C@](OP(=O)([O-])OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)[O-])C[C@H](O)[C@H]1NC(C)=O)[C@@H](C)O MNX internals InChI (mnx) InChI=1/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/t8-,11+,12-,14-,15-,16-,17-,18+,19-,22-/m1/s1 SMILES (mnx) [CH3:1][C@H:8]([C@H:14]([C@H:18]1[C@H:15]([N:25]=[C:10]([CH3:3])[OH:30])[C@@H:11]([OH:31])[CH2:6][C@:22]([C:20](=[O:34])[OH:35])([O:42][P:43]([OH:37])(=[O:38])[O:39][CH2:7][C@@H:12]2[C@@H:16]([OH:32])[C@@H:17]([OH:33])[C@H:19]([N:27]3[CH:5]=[CH:4][C:13](=[NH:23])[N:26]=[C:21]3[OH:36])[O:40]2)[O:41]1)[N:24]=[C:9]([CH3:2])[OH:29])[OH:28]

Parent-child relations graph

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