(E)-caffeoyl-CoA
PubChem CID: 45266599
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| Compound Synonyms | (E)-caffeoyl-CoA, trans-caffeoyl-CoA(4-), caffeoyl-CoA(4-), (E)-caffeoyl-CoA(4-), trans-caffeoyl-coenzyme A(4-), (E)-caffeoyl-coenzyme A(4-), CHEBI:57372, CHEBI:87136, (E)-3,4-dihydroxycinnamoyl-CoA(4-), trans-3,4-dihydroxycinnamoyl-CoA(4-), (E)-3,4-dihydroxycinnamoyl-coenzyme A(4-), trans-3,4-dihydroxycinnamoyl-coenzyme A(4-), Q27159393, 3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3,4-dihydroxyphenylprop-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate} |
|---|---|
| Topological Polar Surface Area | 441.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate |
| Prediction Hob | 0.0 |
| Xlogp | -4.6 |
| Molecular Formula | C30H38N7O19P3S-4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QHRGJMIMHCLHRG-ZSELIEHESA-J |
| Fcsp3 | 0.4666666666666667 |
| Logs | -1.462 |
| Rotatable Bond Count | 21.0 |
| Logd | -1.187 |
| Compound Name | (E)-caffeoyl-CoA |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 925.116 |
| Formal Charge | -4.0 |
| Monoisotopic Mass | 925.116 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 925.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0818486000000003 |
| Inchi | InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4/b6-4+/t19-,23-,24-,25+,29-/m1/s1 |
| 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)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boschniakia Rossica (Plant) Rel Props:Source_db:cmaup_ingredients