1. Primary Information
| English name: | 4-coumaroyl-CoA |
| CAS No.: | 119785-99-8 |
| Molecular formula: | C30H42N7O18P3S |
| Molecular weight: | 913.7 g/mol |
| SMILES: | CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C=CC4=CC=C(C=C4)O)O |
| Structural class: | |
| Other identifiers: |
4-coumaroyl-CoA 4-coumaroyl-coenzyme A coenzyme A, 4-coumaroyl- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | 95% | 2240 | -20℃，充氮保存 | in stock | - |
| Kehua Intelligence | 10mg | 95% | 4000 | -20℃，充氮保存 | in stock | - |
| Kehua Intelligence | 15mg | 95% | 5600 | -20℃，充氮保存 | in stock | - |
| Kehua Intelligence | 20mg | 95% | 7200 | -20℃，充氮保存 | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-3-(4-hydroxyphenyl)prop-2-enethioate
4.2 InChI
InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/b8-5+/t19-,23-,24-,25+,29-/m1/s1
4.3 InChIKey
DMZOKBALNZWDKI-MATMFAIHSA-N
4.4 Canonical SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C=CC4=CC=C(C=C4)O)O
4.5 Isomeric SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC=C(C=C4)O)O
