Pimelic Acid
PubChem CID: 385
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| Compound Synonyms | pimelic acid, Heptanedioic acid, 111-16-0, 1,5-Pentanedicarboxylic acid, Pileric acid, Heptandioic acid, Heptane-1,7-dioic acid, pimelate, 6-carboxyhexanoate, 6-carboxyhexanoic acid, 1,7-Heptanedioic acid, EINECS 203-840-8, BZQ96WX25F, NSC 30112, BRN 1210024, DTXSID5021598, CHEBI:30531, MFCD00004425, NSC-30112, PIMELIC ACID [MI], DTXCID001598, 4-02-00-02003 (Beilstein Handbook Reference), ADIPIC ACID IMPURITY C [EP IMPURITY], Pimelicacid, PML, ADIPIC ACID IMPURITY C (EP IMPURITY), UNII-BZQ96WX25F, Heptandioate, Pilerate, Pentane-1,5-dicarboxylic acid, 1,7-Heptanedioate, 1,7heptanedioic acid, Heptane-1,7-dioate, Heptane1,7dioic acid, Pimelic acid, 98%, WLN: QV5VQ, bmse000354, 1,5pentanedicarboxylic acid, SCHEMBL6044, CHEMBL1235351, HY-Y1139, NSC30112, Tox21_201171, LMFA01170051, STL301831, AKOS009031234, CS-W019990, DB01856, FP03721, NCGC00248944-01, NCGC00258723-01, AS-13133, BP-21136, CAS-111-16-0, SY014051, DB-030257, NS00003808, P0435, S3145, EN300-21319, Pimelic acid, Vetec(TM) reagent grade, 98%, C02656, D70876, Q414420, F0001-0234, Z104495338, 203-840-8, 6GT |
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| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 11.0 |
| Description | A group of compounds that are derivatives of heptanedioic acid with the general formula R-C7H11O4. Pimelic acid is the organic compound with the formula HO2C(CH2)5CO2H. Derivatives of pimelic acid are involved in the biosynthesis of the amino acid called lysine. Pimelic acid is one methylene longer than a related dicarboxylic acid, adipic acid, a precursor to many polyesters and polyamides. Pimelic acid has been synthesized from cyclohexanone and from salicylic acid.[1] In the former route, the additional carbon is suppled by dimethyloxalate, which reacts with the enolate. [HMDB] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 125.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | heptanedioic acid |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Xlogp | 0.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Molecular Formula | C7H12O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WLJVNTCWHIRURA-UHFFFAOYSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -0.356 |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Logd | 2.865 |
| Synonyms | 1,5-Pentanedicarboxylate, 1,5-Pentanedicarboxylic acid, 1,7-Heptanedioate, 1,7-Heptanedioic acid, 6-carboxyhexanoate, 6-carboxyhexanoic acid, Heptandioate, Heptandioic acid, Heptane-1,7-dioate, Heptane-1,7-dioic acid, Heptanedioate, Heptanedioic acid, Pilerate, Pileric acid, Pimelate, Pimelic acid, 6-Carboxyhexanoic acid, 6-Carboxyhexanoate, Acid, pimelic, Acids, pimelic, Pimelic acids |
| Substituent Name | Medium-chain fatty acid, Dicarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Compound Name | Pimelic Acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 160.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 160.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 160.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -0.8213477999999997 |
| Inchi | InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) |
| Smiles | C(CCC(=O)O)CCC(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Medium-chain fatty acids |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Galbaniflua (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lonicera Caerulea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ricinus Communis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all