1-Azelaoyl-sn-glycero-3-phosphocholine
PubChem CID: 121232657
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| Compound Synonyms | 1-azelaoyl-sn-glycero-3-phosphocholine, CHEBI:91219, 1-azelaoylglycero-3-phosphocholine, 1-(8-carboxyoctanoyl)glycero-3-phosphocholine, 1-(8-carboxyoctanoyl)-sn-glycero-3-phosphocholine, Q27163135, (2R)-3-[(8-carboxyoctanoyl)oxy]-2-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate |
|---|---|
| Topological Polar Surface Area | 142.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 499.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2R)-3-(8-carboxyoctanoyloxy)-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Is Pains | False |
| Molecular Formula | C17H34NO9P |
| Prediction Swissadme | 0.0 |
| Inchi Key | TWYBESPQJGNNCX-OAHLLOKOSA-N |
| Fcsp3 | 0.8823529411764706 |
| Rotatable Bond Count | 18.0 |
| Compound Name | 1-Azelaoyl-sn-glycero-3-phosphocholine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 427.197 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 427.197 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 427.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.352472200000002 |
| Inchi | InChI=1S/C17H34NO9P/c1-18(2,3)11-12-26-28(23,24)27-14-15(19)13-25-17(22)10-8-6-4-5-7-9-16(20)21/h15,19H,4-14H2,1-3H3,(H-,20,21,23,24)/t15-/m1/s1 |
| Smiles | C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCC(=O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients