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Sterculic acid

PubChem CID: 12921

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Compound Synonyms STERCULIC ACID, 738-87-4, Sterculinic acid, 8-(2-octylcyclopropen-1-yl)octanoic acid, 9,10-methylene-9-octadecenoic acid, Sterculinsaeure, Stearculic acid, Sterculia-Saeure, MXV06G5ROK, Stearculinic acid, 1-Cyclopropene-1-octanoicacid, 2-octyl-, 1-Cyclopropene-1-octanoic acid, 2-octyl-, HSDB 3904, omega-(2-n-octylcycloprop-1-enyl)octanoic acid, STERCULIC ACID [HSDB], CHEBI:9261, 8-(2-octylcycloprop-1-en-1-yl)octanoic acid, DTXSID90970445, 55088-60-3, 9,10-Mt 9c-18:1, 8-(2-Octyl-cycloprop-1-enyl)-octansaeure, 2-octyl-1-cyclopropene-1-octanoic acid, UNII-MXV06G5ROK, ster-culic acid, SCHEMBL31295, US8962837, Sterculic acid, CHEMBL3677268, BDBM149345, DTXCID101397976, 1Cyclopropene1octanoic acid, 2octyl, LMFA01140018, AKOS040758544, DA-03178, FA(19:2), 8-(2-octyl-1-cyclopropenyl)octanoic acid, 8-(2-octylcyclopropen-1-yl)caprylic acid, HY-127143, CS-0093556, C08366, A837950, Q2345401
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 37.3
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CC1
Np Classifier Class Carbocyclic fatty acids
Deep Smiles CCCCCCCCC=CC3)CCCCCCCC=O)O
Heavy Atom Count 21.0
Classyfire Class Fatty acyls
Description Sterculic acid, also known as 2-octyl-1-cyclopropene-1-octanoic acid or 8-(2-octyl-cycloprop-1-enyl)-octansaeure, is a member of the class of compounds known as medium-chain fatty acids. Medium-chain fatty acids are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Thus, sterculic acid is considered to be a fatty acid lipid molecule. Sterculic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Sterculic acid can be found in peanut and roselle, which makes sterculic acid a potential biomarker for the consumption of these food products.
Scaffold Graph Node Level C1CC1
Classyfire Subclass Fatty acids and conjugates
Isotope Atom Count 0.0
Molecular Complexity 318.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id O00767
Iupac Name 8-(2-octylcyclopropen-1-yl)octanoic acid
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Target Id NPT4018
Xlogp 5.8
Gsk 4 400 Rule False
Molecular Formula C19H34O2
Scaffold Graph Node Bond Level C1=CC1
Prediction Swissadme 0.0
Inchi Key PQRKPYLNZGDCFH-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.8421052631578947
Logs -4.583
Rotatable Bond Count 15.0
Logd 4.074
Synonyms sterculic (9,10-methylene-9-octadecenoic) acid, sterculic acid
Esol Class Moderately soluble
Functional Groups CC(=O)O, CC1=C(C)C1
Compound Name Sterculic acid
Prediction Hob Swissadme 0.0
Exact Mass 294.256
Formal Charge 0.0
Monoisotopic Mass 294.256
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 294.5
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.7896697999999995
Inchi InChI=1S/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21)
Smiles CCCCCCCCC1=C(C1)CCCCCCCC(=O)O
Nring 1.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Fatty Acids and Conjugates

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