CMP-N-acetyl-7-O-acetyl-beta-neuraminate

Properties Image MNX_ID MNXM148993 reference chebi:229976 formula C22H31N4O17P global charge -2 mol weight 654.475 InChIKey SXXZZRFINHAESH-BFFRMRRTSA-L InChI InChI=1S/C22H33N4O17P/c1-8(28)24-14-10(30)5-22(20(34)35,42-18(14)17(11(31)6-27)40-9(2)29)43-44(37,38)39-7-12-15(32)16(33)19(41-12)26-4-3-13(23)25-21(26)36/h3-4,10-12,14-19,27,30-33H,5-7H2,1-2H3,(H,24,28)(H,34,35)(H,37,38)(H2,23,25,36)/p-2/t10-,11+,12+,14+,15+,16+,17+,18+,19+,22+/m0/s1 SMILES CC(=O)N[C@H]1[C@H]([C@H](OC(C)=O)[C@H](O)CO)O[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]1O MNX internals InChI (mnx) InChI=1/C22H33N4O17P/c1-8(28)24-14-10(30)5-22(20(34)35,42-18(14)17(11(31)6-27)40-9(2)29)43-44(37,38)39-7-12-15(32)16(33)19(41-12)26-4-3-13(23)25-21(26)36/h3-4,10-12,14-19,27,30-33H,5-7H2,1-2H3,(H,24,28)(H,34,35)(H,37,38)(H2,23,25,36)/t10-,11+,12+,14+,15+,16+,17+,18+,19+,22+/m0/s1 SMILES (mnx) [CH3:1][C:8](=[N:24][C@@H:14]1[C@@H:10]([OH:30])[CH2:5][C@:22]([C:20](=[O:34])[OH:35])([O:43][P:44]([OH:37])(=[O:38])[O:39][CH2:7][C@@H:12]2[C@@H:15]([OH:32])[C@@H:16]([OH:33])[C@H:19]([N:26]3[CH:4]=[CH:3][C:13](=[NH:23])[N:25]=[C:21]3[OH:36])[O:41]2)[O:42][C@H:18]1[C@@H:17]([C@@H:11]([CH2:6][OH:27])[OH:31])[O:40][C:9]([CH3:2])=[O:29])[OH:28]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 3 in models (compartimentalized) 1