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Heptacosanoic acid

PubChem CID: 23524

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Compound Synonyms HEPTACOSANOIC ACID, 7138-40-1, Carboceric acid, C27:0, 9J1CDT7DOJ, EINECS 230-436-9, MFCD00014029, DTXSID5075070, CHEBI:78710, HeptacosanoicAcid, UNII-9J1CDT7DOJ, heptacosanoate, hydron, n-Heptacosanoic Acid, C26H53COOH, SCHEMBL159308, DTXCID8047000, LMFA01010027, AKOS015839867, FA 27:0, HY-W127566, AS-57029, FA(27:0), Heptacosanoic acid, ~99% (capillary GC), DB-055520, CS-0185788, H0971, NS00043169, T72867, Q15410999, 563CBB30-089B-45E1-BE24-439806FB6FF4, 230-436-9
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 Unsaturated fatty acids
Deep Smiles CCCCCCCCCCCCCCCCCCCCCCCCCCC=O)O
Heavy Atom Count 29.0
Classyfire Class Fatty acyls
Description Heptacosanoic acid is a fatty acid found in follicular casts (the abnormal impactation of a sebaceous follicle) implicated as the preclinical lesion of acne vulgaris. (PMID: 2940302) Heptacosanoic acid is one of the fatty acids found that contribute to a significant increase in the microviscosity of erythrocyte membranes in patients affected with adrenoleukodystrophy (ALD) and adrenomyeloneuropathy (AMN). (PMID: 6874949) Heptacosanoic acid has been found in the adrenal cortex and brain, in adrenoleukodystrophy and Zellweger syndrome in humans. (PMID: 3806133) Heptacosanoic acid has been found in blood and tissues of patients with different genetic peroxisomal disorder (Refsum's disease, X-linked adrenoleukodystrophy, neonatal adrenoleukodystrophy or Zellweger syndrome). (PMID: 2474624) [HMDB]
Classyfire Subclass Fatty acids and conjugates
Isotope Atom Count 0.0
Molecular Complexity 314.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name heptacosanoic acid
Prediction Hob 0.0
Class Fatty Acyls
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 12.3
Superclass Lipids and lipid-like molecules
Subclass Fatty acids and conjugates
Gsk 4 400 Rule False
Molecular Formula C27H54O2
Prediction Swissadme 0.0
Inchi Key VXZBFBRLRNDJCS-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.9629629629629628
Logs -6.985
Rotatable Bond Count 25.0
State Solid
Logd 4.029
Synonyms C27:0, Carbocerate, Carboceric acid, Heptacosanoate, Heptacosanoic acid, heptacosanoic acid
Substituent Name Very 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 Poorly soluble
Functional Groups CC(=O)O
Compound Name Heptacosanoic acid
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 410.412
Formal Charge 0.0
Monoisotopic Mass 410.412
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 410.7
Gi Absorption False
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 -8.9769074
Inchi InChI=1S/C27H54O2/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/h2-26H2,1H3,(H,28,29)
Smiles CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Taxonomy Direct Parent Very long-chain fatty acids
Np Classifier Superclass Fatty Acids and Conjugates

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