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Pentadecanoic Acid

PubChem CID: 13849

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Compound Synonyms PENTADECANOIC ACID, 1002-84-2, Pentadecylic acid, n-Pentadecanoic acid, Pentadecyclic acid, n-Pentadecylic acid, NSC 28486, C15:0, Pentadecyclate, n-Pentadecylate, n-Pentadecanoate, EINECS 213-693-1, UNII-CCW02D961F, MFCD00002745, 2,2-DIDEUTEROPENTADECANOIC ACID, BRN 1773831, DTXSID2021652, CHEBI:42504, AI3-36441, NSC-28486, Pentadecanoic acid, 99%, CCW02D961F, CHEMBL460025, DTXCID601652, 64118-45-2, FEMA NO. 4334, PENTADECANOIC ACID [FHFI], 4-02-00-01147 (Beilstein Handbook Reference), NSC28486, FA 15:0, F15, pentadecylate, nPentadecanoic acid, fatty acid 15:0, pentadecansäure, PENTADECANOICACID, tetradecylcarboxylic acid, tetradecyl carboxylic acid, bmse000558, SCHEMBL6311, Pentadecanoic acid, >=99%, WLN: QV14, FA 15:0a, Tox21_201197, BDBM50242348, LMFA01010015, s6234, STL453783, AKOS015903762, CS-W004283, HY-W004283, Pentadecanoic acid, analytical standard, NCGC00248954-01, NCGC00258749-01, AS-57005, BP-27916, SY009985, CAS-1002-84-2, Pentadecanoic acid, ~99% (capillary GC), DB-343938, NS00015703, P0035, EN300-176407, H10804, 9B1C70C0-EF6E-4FCF-A3D3-DACCDCCF791C, Q418951, 213-693-1
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 37.3
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Np Classifier Class Branched fatty acids, Unsaturated fatty acids
Deep Smiles CCCCCCCCCCCCCCC=O)O
Heavy Atom Count 17.0
Classyfire Class Fatty acyls
Description A fatty acid of exogenous (primarily ruminant) origin. Many "odd" length long chain amino acids are derived from the consumption of dairy fats (milk and meat). Pentadecanoic acid constitutes 1.05% of milk fat and 0.43% of ruminant meat fat. The content of heptadecanoic acid in the subcutaneous adipose tissue of humans appears to be a good biological marker of long-term milk fat intake in free-living individuals in populations with high consumption of dairy products. (PMID 9701185, PMID 11238766). Pentadecanoic acid is found in many foods, some of which are common bean, coriander, pepper (c. annuum), and hamburger.
Classyfire Subclass Fatty acids and conjugates
Isotope Atom Count 0.0
Molecular Complexity 166.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Enzyme Uniprot Id P49327, Q9UHV8, Q05315, P16233, P11150, P54315, Q9NST1, P07098, Q9Y5X9, P54317, P06858, P23141, O00748, P06276, P14621, P07311, P45381, Q96HD9, Q13510, Q86Z02, P37231, Q9Y2P4, Q5K4L6, P41247, Q6P1M0, Q86U10, Q96AD5, P0C7U2, Q5QJU3, Q9NR71, Q6NT32, Q8TDN7, Q8IY17, Q17RR3, Q6UWW8
Uniprot Id P49327, P39877, Q9BZM2, P47712, P04054, O15496, Q9UHV8, Q9NZK7, Q9BZM1, O60733, Q05315, P14555, Q9UNK4, P16233, P11150, P54315, Q9NST1, P07098, Q9Y5X9, P19835, P54317, P06858, P23141, O00748, P06276, Q9UP65, Q05469, Q9NZ20, P14621, P07311, Q03154, P45381, Q96HD9, Q13510, Q86Z02, P37231, Q9Y2P4, Q5K4L6, P41247, Q6PCB7, Q6P1M0, Q86U10, Q6P1J6, Q96AD5, Q86XP0, Q3MJ16, Q68DD2, Q9NP80, P0C869, P0C7U2, Q5QJU3, Q9NR71, Q6NT32, Q8TDN7, Q8IY17, Q17RR3, Q53FV7, Q6UWW8, Q86WD1, Q6FHZ7, Q9UEF6, Q53EW1, A2RRE8, Q6L9M1, A5PLL0, P79208, O62664, P11511, P10275, Q03181
Iupac Name pentadecanoic acid
Prediction Hob 1.0
Class Fatty Acyls
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 5.8
Superclass Lipids and lipid-like molecules
Subclass Fatty acids and conjugates
Gsk 4 400 Rule False
Molecular Formula C15H30O2
Prediction Swissadme 0.0
Inchi Key WQEPLUUGTLDZJY-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.9333333333333332
Logs -4.814
Rotatable Bond Count 13.0
State Solid
Logd 3.135
Synonyms 123I-15-(p-iodophenyl)-3-R,S-methylpentadecanoic acid, I-123 BMIPP, I-123-beta-methyl-p-iodophenyl-methylpentadecanoic acid, N-pentadecanoate, N-pentadecanoic acid, N-pentadecylate, N-pentadecylic acid, Pentadecanoate, Pentadecanoic (palmitic) acid, Pentadecyclate, Pentadecyclic acid, Pentadecylate, Pentadecylic acid, 15:00, C15, C15:0, N-Pentadecanoic acid, N-Pentadecanoate, N-Pentadecylate, N-Pentadecylic acid, FA(15:0), Pentadecanoic acid, 14FA, n-pentadecanoic acid, penta-decanoic, pentadecanoic acid, pentadecanoic acid, pentadecanoic(palmitic)acid, pentadecanoicacid, pentadecyclic acid, pentadecylic acid, pentadecylic acid (c15)
Substituent Name Long-chain fatty acid, Straight chain fatty acid, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound
Esol Class Moderately soluble
Functional Groups CC(=O)O
Compound Name Pentadecanoic Acid
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 242.225
Formal Charge 0.0
Monoisotopic Mass 242.225
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 242.4
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 -4.661798599999999
Inchi InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)
Smiles CCCCCCCCCCCCCCC(=O)O
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Long-chain fatty acids
Np Classifier Superclass Fatty Acids and Conjugates

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