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Heptadecanoic acid

PubChem CID: 10465

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Compound Synonyms HEPTADECANOIC ACID, 506-12-7, Margaric acid, n-Heptadecanoic acid, Margarinic acid, n-Heptadecylic acid, n-Heptadecoic acid, Heptadecylic acid, NSC 3743, C17:0, MFCD00002751, Normal-heptadecanoic acid, V987Y9OZ8L, CHEBI:32365, NSC-3743, 63399-94-0, EINECS 208-027-1, BRN 1781004, UNII-V987Y9OZ8L, Margarinsaeure, margaroic acid, Daturinic acid, Daturic acid, heptadecoic acid, AI3-36481, Heptadecanoic acic, X90, EINECS 270-298-7, Normal-heptadecanoate, heptadecansäure, Lead(2+) heptadecanoate, Heptadecanoic acid, 98%, DSSTox_CID_1596, EC 270-298-7, MARGARIC ACID [MI], SCHEMBL5941, DSSTox_RID_78651, DSSTox_GSID_28306, Heptadecanoic acid, >=98%, 4-02-00-01193 (Beilstein Handbook Reference), WLN: QV16, CH3-[CH2]15-COOH, CHEMBL1172910, DTXSID5021596, FA 17:0a, NSC3743, EINECS 264-123-3, EINECS 266-928-5, Tox21_202550, BBL013181, LMFA01010017, s3336, STL163960, AKOS005716689, CS-W004284, FA 17:0, FH63213, HY-W004284, NSC 122836, NCGC00260099-01, AS-57021, BP-27918, BP-30092, SY010570, SDA 19-005-00, CAS-67701-03-5, H0019, NS00019727, EN300-19173, EC 266-928-5, H10748, Q902204, 8EBAABCC-09B2-43FB-945D-A70E5905BFBE, Z104473032
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 Branched fatty acids, Unsaturated fatty acids
Deep Smiles CCCCCCCCCCCCCCCCC=O)O
Heavy Atom Count 19.0
Classyfire Class Fatty acyls
Description Heptadecanoic acid, or margaric acid, is a saturated fatty acid. It occurs as a trace component of the fat and milkfat of ruminants, but it does not occur in any natural animal or vegetable fat at concentrations over half a percent. Salts and esters of heptadecanoic acid are called heptadecanoates (Wikipedia). Heptadecanoic acid is found in many foods, some of which are dandelion, potato, ginger, and green bean. Heptadecanoic acid is a constituent of Erythrina crista-galli trunkwood and bark. Common constituent of lipids, e.g. present in Physalia physalis (Portuguese-man-of-war).
Classyfire Subclass Fatty acids and conjugates
Isotope Atom Count 0.0
Molecular Complexity 190.0
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, n.a., P10275
Iupac Name heptadecanoic acid
Prediction Hob 1.0
Class Fatty Acyls
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 6.9
Superclass Lipids and lipid-like molecules
Subclass Fatty acids and conjugates
Gsk 4 400 Rule False
Molecular Formula C17H34O2
Prediction Swissadme 0.0
Inchi Key KEMQGTRYUADPNZ-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.9411764705882352
Logs -5.591
Rotatable Bond Count 15.0
State Solid
Logd 3.337
Synonyms 17:0, CH3-[CH2]15-COOH, Daturic acid, Daturinic acid, Heptadecanoate, Heptadecoate, Heptadecoic acid, Heptadecylate, Heptadecylic acid, Margarate, Margaric acid, Margarinate, Margarinic acid, Margarinsaeure, Margaroate, Margaroic acid, N-Heptadecanoate, N-Heptadecanoic acid, N-Heptadecoate, N-Heptadecoic acid, N-Heptadecylate, N-Heptadecylic acid, Normal-heptadecanoate, Normal-heptadecanoic acid, C17:0, Margaric acid, 1-(11)C-labeled, Margaric acid, nickel (2+) salt, Omega I-123 heptadecanoic acid, Margaric acid, potassium salt, Margaric acid, sodium salt, FA(17:0), Heptadecanoic acid, heptadecanoic acid, margaric acid, margarinic acid
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 Heptadecanoic acid
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 270.256
Formal Charge 0.0
Monoisotopic Mass 270.256
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 270.5
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 -5.371533399999999
Inchi InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)
Smiles CCCCCCCCCCCCCCCCC(=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