TRIDECANOIC ACID

General Information

From www.fda.gov

2D Structure
CID	12530
IUPAC Name	tridecanoic acid
InChI	InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)
InChI Key	SZHOJFHSIKHZHA-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCC(=O)O
Molecular Formula	C13H26O2
Wikipedia	tridecanoic acid

From Pubchem

Property Name	Property Value
Molecular Weight	214.349
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	11
Complexity	144.0
CACTVS Substructure Key Fingerprint	A A A D c e B w M A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A C A A A C A C A g A A C C A A A A g A I A A C Q C A A A A A A A A A A A A A E A A A A A A B I A A A A A Q A A E A A A A A A G I y K C A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	37.3
Monoisotopic Mass	214.193
Exact Mass	214.193
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	15
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

From Pubchem

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9488
Human Intestinal Absorption	HIA+	0.9888
Caco-2 Permeability	Caco2+	0.8326
P-glycoprotein Substrate	Non-substrate	0.6321
P-glycoprotein Inhibitor	Non-inhibitor	0.9598
P-glycoprotein Inhibitor	Non-inhibitor	0.9277
Renal Organic Cation Transporter	Non-inhibitor	0.9266
Distribution
Subcellular localization	Mitochondria	0.5152
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7886
CYP450 2D6 Substrate	Non-substrate	0.8956
CYP450 3A4 Substrate	Non-substrate	0.6982
CYP450 1A2 Inhibitor	Inhibitor	0.8326
CYP450 2C9 Inhibitor	Non-inhibitor	0.8808
CYP450 2D6 Inhibitor	Non-inhibitor	0.9554
CYP450 2C19 Inhibitor	Non-inhibitor	0.9578
CYP450 3A4 Inhibitor	Non-inhibitor	0.9484
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9647
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9322
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8868
AMES Toxicity	Non AMES toxic	0.9865
Carcinogens	Non-carcinogens	0.6452
Fish Toxicity	High FHMT	0.9144
Tetrahymena Pyriformis Toxicity	High TPT	0.9990
Honey Bee Toxicity	High HBT	0.6691
Biodegradation	Ready biodegradable	0.8795
Acute Oral Toxicity	IV	0.6378
Carcinogenicity (Three-class)	Non-required	0.7057

From admetSAR

Model	Value	Unit
Absorption
Aqueous solubility	-3.5022	LogS
Caco-2 Permeability	1.3950	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.3275	LD50, mol/kg
Fish Toxicity	1.8920	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3852	pIGC50, ug/L

From admetSAR

Route of Exposure	None
Mechanism of Toxicity	None
Metabolism	None
Toxicity Values	None
Lethal Dose	None
Carcinogenicity (IARC Classification)	No indication of carcinogenicity to humans (not listed by IARC).
Minimum Risk Level	None
Health Effects	None
Treatment	None
Reference	Lee SH, Nam SY, Chung BC: Altered profile of endogenous steroids in the urine of patients with prolactinoma. Clin Biochem. 1998 Oct;31(7):529-35.[9812172 ] Alcorn SM, Orum TV, Steigerwalt AG, Foster JL, Fogleman JC, Brenner DJ: Taxonomy and pathogenicity of Erwinia cacticida sp. nov. Int J Syst Bacteriol. 1991 Apr;41(2):197-212.[1854634 ] Goldschmidt JC Jr, Panos C: Teichoic acids of Streptococcus agalactiae: chemistry, cytotoxicity, and effect on bacterial adherence to human cells in tissue culture. Infect Immun. 1984 Feb;43(2):670-7.[6363297 ]

From T3DB

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acids and conjugates
Intermediate Tree Nodes	Not available
Direct Parent	Long-chain fatty acids
Alternative Parents	Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Straight chain fatty acids Organic oxides Carboxylic acids
Molecular Framework	Aliphatic acyclic compounds
Substituents	Long-chain fatty acid - Straight chain fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

From ClassyFire

General Function:: Phospholipase a2 activity
Specific Function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a preference for arachidonic-containing phospholipids.
Gene Name:: PLA2G2E
Uniprot ID:: Q9NZK7
Molecular Weight:: 15988.525 Da

Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [10592235 ]

General Function:: Receptor binding
Specific Function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides, this releases glycerophospholipids and arachidonic acid that serve as the precursors of signal molecules.
Gene Name:: PLA2G1B
Uniprot ID:: P04054
Molecular Weight:: 16359.535 Da

Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [10592235 ]

General Function:: Phospholipid binding
Specific Function:: Thought to participate in the regulation of the phospholipid metabolism in biomembranes including eicosanoid biosynthesis. Catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:: PLA2G2A
Uniprot ID:: P14555
Molecular Weight:: 16082.525 Da

Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [10592235 ]

From T3DB