ChemFOnt: Showing chemical card for 13-[2-hydroxy-3-(phosphonooxy)propoxy]-13-oxotridecanoic acid (CFc000163628)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:54:37 UTC

Chemfont ID

CFc000163628

Molecule Identification

Common Name

13-[2-hydroxy-3-(phosphonooxy)propoxy]-13-oxotridecanoic acid

Definition

13-[2-hydroxy-3-(phosphonooxy)propoxy]-13-oxotridecanoic acid 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. Based on a literature review very few articles have been published on 13-[2-hydroxy-3-(phosphonooxy)propoxy]-13-oxotridecanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
13-[2-Hydroxy-3-(phosphonooxy)propoxy]-13-oxotridecanoate	Generator

Chemical Formula

C₁₆H₃₁O₉P

Average Molecular Weight

398.389

Monoisotopic Molecular Weight

398.170569576

IUPAC Name

13-[2-hydroxy-3-(phosphonooxy)propoxy]-13-oxotridecanoic acid

Traditional Name

13-[2-hydroxy-3-(phosphonooxy)propoxy]-13-oxotridecanoic acid

CAS Registry Number

Not Available

SMILES

OC(COC(=O)CCCCCCCCCCCC(O)=O)COP(O)(O)=O

InChI Identifier

InChI=1S/C16H31O9P/c17-14(13-25-26(21,22)23)12-24-16(20)11-9-7-5-3-1-2-4-6-8-10-15(18)19/h14,17H,1-13H2,(H,18,19)(H2,21,22,23)

InChI Key

SYBWLSASRMZNAD-UHFFFAOYSA-N

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
1-acylglycerol-3-phosphate
Monoacylglycerol-3-phosphate
Monoacylglycerophosphate
Sn-glycerol-3-phosphate
Glycerophospholipid
Fatty acid ester
Monoalkyl phosphate
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.078 g/L	ALOGPS
logP	1.7	ALOGPS
logP	2.3	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	1.51	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	92.84 m³·mol⁻¹	ChemAxon
Polarizability	41.71 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0183246

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 13-[2-hydroxy-3-(phosphonooxy)propoxy]-13-oxotridecanoic acid (CFc000163628)

MOL for CFc000163628 (13-[2-hydroxy-3-(phosphonooxy)propoxy]-13-oxotridecanoic acid)

3D MOL for CFc000163628 (13-[2-hydroxy-3-(phosphonooxy)propoxy]-13-oxotridecanoic acid)

3D SDF for CFc000163628 (13-[2-hydroxy-3-(phosphonooxy)propoxy]-13-oxotridecanoic acid)

3D-SDF for CFc000163628 (13-[2-hydroxy-3-(phosphonooxy)propoxy]-13-oxotridecanoic acid)

PDB for CFc000163628 (13-[2-hydroxy-3-(phosphonooxy)propoxy]-13-oxotridecanoic acid)

3D PDB for CFc000163628 (13-[2-hydroxy-3-(phosphonooxy)propoxy]-13-oxotridecanoic acid)

SMILES for CFc000163628 (13-[2-hydroxy-3-(phosphonooxy)propoxy]-13-oxotridecanoic acid)

INCHI for CFc000163628 (13-[2-hydroxy-3-(phosphonooxy)propoxy]-13-oxotridecanoic acid)

Structure for CFc000163628 (13-[2-hydroxy-3-(phosphonooxy)propoxy]-13-oxotridecanoic acid)

3D Structure for CFc000163628 (13-[2-hydroxy-3-(phosphonooxy)propoxy]-13-oxotridecanoic acid)