16-hydroxypalmitoyl-CoA
PubChem CID: 86583441
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| Compound Synonyms | 16-hydroxyhexadecanoyl-CoA, 16-hydroxypalmitoyl-CoA, 16-hydroxypalmitoyl-coenzyme A, CHEBI:85213, 16-hydroxyhexadecanoyl-coenzyme A, Q27158405, 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(16-hydroxyhexadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} |
|---|---|
| Topological Polar Surface Area | 409.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Database Name | cmaup_ingredients;pubchem |
| 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] 16-hydroxyhexadecanethioate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Is Pains | False |
| Molecular Formula | C37H66N7O18P3S |
| Prediction Swissadme | 0.0 |
| Inchi Key | ROZGNNDROQHXPF-BBECNAHFSA-N |
| Fcsp3 | 0.7837837837837838 |
| Rotatable Bond Count | 35.0 |
| Compound Name | 16-hydroxypalmitoyl-CoA |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1021.34 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1021.34 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1021.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.891730090909085 |
| Inchi | InChI=1S/C37H66N7O18P3S/c1-37(2,32(49)35(50)40-18-17-27(46)39-19-21-66-28(47)16-14-12-10-8-6-4-3-5-7-9-11-13-15-20-45)23-59-65(56,57)62-64(54,55)58-22-26-31(61-63(51,52)53)30(48)36(60-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,45,48-49H,3-23H2,1-2H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t26-,30-,31-,32+,36-/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)CCCCCCCCCCCCCCCO)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients