Tritriacontanoic acid
PubChem CID: 181572
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| Compound Synonyms | tritriacontanoic acid, Psyllic acid, 38232-03-0, Ceromelissic acid, PSYLLIUM, 8063-16-9, 5LSY5B2356, C33:0, tritriacontanoicacid, PYSSLOSTEARIC ACID, UNII-5LSY5B2356, SCHEMBL7647614, DTXSID90959174, CHEBI:165446, HQRWEDFDJHDPJC-UHFFFAOYSA-N, LMFA01010033, FA 33:0, YP58645, FA(33:0), Q2823315 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydroxy fatty acids, Unsaturated fatty acids |
| Deep Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 393.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | tritriacontanoic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 15.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H66O2 |
| Inchi Key | HQRWEDFDJHDPJC-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 31.0 |
| Synonyms | tritriacontanoic acid |
| Esol Class | Insoluble |
| Functional Groups | CC(=O)O |
| Compound Name | Tritriacontanoic acid |
| Exact Mass | 494.506 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.506 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 494.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C33H66O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(34)35/h2-32H2,1H3,(H,34,35) |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Gossypium Hirsutum (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Hyoscyamus Muticus (Plant) Rel Props:Reference:ISBN:9788172361150 - 3. Outgoing r'ship
FOUND_INto/from Pedalium Murex (Plant) Rel Props:Reference:ISBN:9788172362461