Obsolete: 191
Summary
| Name: | PROPIONYL COENZYME A |
| Formula: | C24 H41 N7 O17 P3 S |
| Formal charge: | 1 |
| Formula weight: | 824.605 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-amino-9-{(2R,3R,4S,5R)-3-hydroxy-4-(phosphonooxy)-5-[(3S,5S,9S)-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphahenicos-1-yl]tetrahydrofuran-2-yl}-1H-purin-9-ium (non-preferred name) |
| OpenEye OEToolkits | 1.7.6 | S-[2-[3-[[(2S)-4-[[[(2R,3S,4R,5R)-5-(6-azanyl-1H-purin-9-ium-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] propanethioate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(C1OP(O)(=O)O)O)[N+]=2C=NC=3C=2N=CNC=3N |
| InChI | InChI | 1.03 | InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H8,25,26,27,28,29,32,36,37,38,39,40,41,42,43)/p+1/t13-,17-,18-,19-,23-/m1/s1 |
| InChIKey | InChI | 1.03 | VHESAZAWKLOYOS-JCMJOFAMSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)[n+]2cnc3c(N)[nH]cnc23 |
| SMILES | CACTVS | 3.385 | CCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)[n+]2cnc3c(N)[nH]cnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)[n+]2cnc-3c([nH]cnc23)N)O)OP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)[n+]2cnc-3c([nH]cnc23)N)O)OP(=O)(O)O)O |
