12-hydroxyoctadecanoyl-CoA
PubChem CID: 86583437
Connections displayed (default: 10).
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| Compound Synonyms | 12-hydroxyoctadecanoyl-CoA, 12-hydroxystearoyl-CoA, 12-hydroxystearoyl-coenzyme A, CHEBI:85209, 12-hydroxyoctadecanoyl-coenzyme A, Q27158402, 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(12-hydroxyoctadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 409.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Inchi Key | MPIAMAMOXFUBTE-FWBOWLIOSA-N |
| Fcsp3 | 0.7948717948717948 |
| Rotatable Bond Count | 36.0 |
| Heavy Atom Count | 68.0 |
| Compound Name | 12-hydroxyoctadecanoyl-CoA |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1049.37 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1049.37 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1690.0 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| 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] 12-hydroxyoctadecanethioate |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -4.48809697647059 |
| Inchi | InChI=1S/C39H70N7O18P3S/c1-4-5-6-13-16-27(47)17-14-11-9-7-8-10-12-15-18-30(49)68-22-21-41-29(48)19-20-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t27?,28-,32-,33-,34+,38-/m1/s1 |
| Smiles | CCCCCCC(CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O)O |
| Xlogp | 0.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C39H70N7O18P3S |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients