TRIDECANOATE


Synonyms	Tridecanoate Tridecanoic Acid Tridecanoic Acid Anion
Status
Molecule Category	UNKNOWN
UNII	19936LIY2V
EPA CompTox	DTXSID4021684


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	SZHOJFHSIKHZHA-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCC(=O)O
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)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H26O2
Molecular Weight	214.35
AlogP	4.38
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	37.3
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	15.0

Related Entries

Cross References

Resources	Reference
ChEBI	45919
ChEMBL	CHEMBL107874
DrugBank	DB02448
FDA SRS	19936LIY2V
Human Metabolome Database	HMDB0000910
KEGG	C17076
PDB	TDA
SureChEMBL	SCHEMBL22778
ZINC	ZINC000001628119

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).