Sebacic Acid
PubChem CID: 5192
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| Compound Synonyms | sebacic acid, DECANEDIOIC ACID, 111-20-6, 1,8-Octanedicarboxylic acid, 1,10-Decanedioic acid, Sebacinsaure, Decanedicarboxylic acid, n-Decanedioic acid, Acide sebacique, Sebacinsaeure, USAF HC-1, Ipomic acid, Seracic acid, NSC 19492, UNII-97AN39ICTC, 1,8-dicarboxyoctane, CCRIS 2290, EINECS 203-845-5, 97AN39ICTC, BRN 1210591, DTXSID7026867, CHEBI:41865, AI3-09127, NSC19492, MFCD00004440, NSC-19492, octane-1,8-dicarboxylic acid, POLY(SEBACIC ANHYDRIDE), DTXCID806867, EC 203-845-5, 4-02-00-02078 (Beilstein Handbook Reference), Sebacinsaure [German], Acide sebacique [French], SEBACIC ACID (MART.), SEBACIC ACID [MART.], CAS-111-20-6, n-Decanedioate, Iponic acid, disodium-sebacate, 4-oxodecanedioate, 1,10-Decanedioate, DECANEDIOC ACID, Sebacic acid, 94%, Sebacic acid, 99%, Dicarboxylic acid C10, 1i8j, 1l6s, 1l6y, 1,8-Octanedicarboxylate, WLN: QV8VQ, SEBACIC ACID [MI], SCHEMBL3977, NCIOpen2_008624, CHEMBL1232164, FEMA NO. 4943, 1,8-OCTANEDCARBOXYLIC ACID, Sebacic acid, >=95.0% (GC), Tox21_201778, Tox21_303263, BBL011473, LMFA01170006, s5732, STL146585, AKOS000120056, CCG-266598, CS-W015503, DB07645, FS02334, GS-6713, HY-W014787, NCGC00164361-01, NCGC00164361-02, NCGC00164361-03, NCGC00257150-01, NCGC00259327-01, BP-27864, NCI60_001628, DB-121158, NS00011501, EN300-19796, C08277, Q413454, BRD-K66672047-304-01-3, Z104475420, 301CFA7E-7155-4D51-BD2F-EB921428B436, 203-845-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Dicarboxylic acids |
| Deep Smiles | OC=O)CCCCCCCCC=O)O |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Fatty acyls |
| Description | Sebacic acid is a saturated, straight-chain naturally occurring dicarboxylic acid with 10 carbon atoms. Sebacic acid is a normal urinary acid. In patients with multiple acyl-CoA-dehydrogenase deficiency (MADD) or glutaric aciduria type II (GAII) are a group of metabolic disorders due to deficiency of either electron transfer flavoprotein or electron transfer flavoprotein ubiquinone oxidoreductase, biochemical data shows an increase in urine sebacic acid excretion. Sebacic acid is a white flake or powdered crystal slightly soluble in water that has been proposed as an alternative energy substrate in total parenteral nutrition. Sebacic Acid was named from the Latin sebaceus (tallow candle) or sebum (tallow) in reference to its use in the manufacture of candles. Sebacic Acid and its derivatives such as azelaic acid have a variety of industrial uses as plasticizers, lubricants, hydraulic fluids, cosmetics, candles, etc. It is used in the synthesis of polyamide and alkyd resins. It is also used as an intermediate for aromatics, antiseptics and painting materials. (PMID: 10556649, 1738216, 8442769, 12706375) [HMDB] |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 157.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., Q13547, Q969S8, P0DTD1 |
| Iupac Name | decanedioic acid |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CXMXRPHRNRROMY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -2.0 |
| Rotatable Bond Count | 9.0 |
| State | Solid |
| Logd | 3.893 |
| Synonyms | 1,10-Decanedioate, 1,10-Decanedioic acid, 1,8-Dicarboxyoctane, 1,8-Octanedicarboxylate, 1,8-Octanedicarboxylic acid, 4-oxodecanedioate, 4-oxodecanedioic acid, 4,7-dioxosebacic acid, acide sebacique, Decanedicarboxylic acid, Decanedioate, Decanedioic acid, Dicarboxylic acid C10, Ipomic acid, n-Decanedioate, n-Decanedioic acid, Sebacate, sebacic acid, Sebacic acids, Sebacinsaeure, Sebacinsaure, Seracic acid, 4,7-Dioxosebacic acid, 4-Oxodecanedioate, 4-Oxodecanedioic acid, Acide sebacique, N-Decanedioate, N-Decanedioic acid, Sebacic acid, aluminum salt, Sebacic acid, monocadmium salt, Sebacic acid, sodium salt, 1,10-decanedioic, 1,10-decanedioic acid, sebacic acid |
| Substituent Name | Medium-chain fatty acid, Dicarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O |
| Compound Name | Sebacic Acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 202.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 202.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.8292499999999994 |
| Inchi | InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) |
| Smiles | C(CCCCC(=O)O)CCCC(=O)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Medium-chain fatty acids |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Aeschynanthus Parvifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Betula Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Bignonia Unguiscati (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Boronia Alata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Caesalpinia Pulcherrima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Cinnamomum Philippinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Coronilla Hyrcana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Cyperus Capitatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Delphinium Tricorne (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Ephedra Altissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Eria Siamensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Erica Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Grewia Asiatica (Plant) Rel Props:Reference:ISBN:9770972795006 - 16. Outgoing r'ship
FOUND_INto/from Haemanthus Albiflos (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Helleborus Viridis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Hesperethusa Crenulata (Plant) Rel Props:Reference:ISBN:9788185042138 - 19. Outgoing r'ship
FOUND_INto/from Hordeum Bulbosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Iris Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Isolona Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Jatropha Gossypiifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Litsea Nitida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Lobelia Langeana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Magnolia Henryi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Maytenus Emarginata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Micromelum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Naringi Crenulata (Plant) Rel Props:Reference:ISBN:9788185042138 - 29. Outgoing r'ship
FOUND_INto/from Peltophorum Dubium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Prunus Pseudocerasus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Ricinus Communis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Salvia Miniata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Sibiraea Angustata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Tamarix Dioica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Vernonia Aurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all