ChemFOnt: Showing chemical card for (2R,3R,5R)-3,5-Dihydroxy-2-[[(2R)-2-hydroxy-13-methyltetradecanoyl]amino]-15-methylhexadecane-1-sulfonic acid (CFc000236746)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:09:31 UTC

Chemfont ID

CFc000236746

Molecule Identification

Common Name

(2R,3R,5R)-3,5-Dihydroxy-2-[[(2R)-2-hydroxy-13-methyltetradecanoyl]amino]-15-methylhexadecane-1-sulfonic acid

Definition

(2R,3R,5R)-3,5-Dihydroxy-2-[[(2R)-2-hydroxy-13-methyltetradecanoyl]amino]-15-methylhexadecane-1-sulfonic acid, also known as N-(3,5-dihydroxy-15-methyl-1-sulfohexadecan-2-yl)-2-hydroxy-13-methyltetradecanimidate, belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). Based on a literature review very few articles have been published on (2R,3R,5R)-3,5-Dihydroxy-2-[[(2R)-2-hydroxy-13-methyltetradecanoyl]amino]-15-methylhexadecane-1-sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2R,3R,5R)-3,5-Dihydroxy-2-[[(2R)-2-hydroxy-13-methyltetradecanoyl]amino]-15-methylhexadecane-1-sulfonate	Generator
(2R,3R,5R)-3,5-Dihydroxy-2-[[(2R)-2-hydroxy-13-methyltetradecanoyl]amino]-15-methylhexadecane-1-sulphonate	Generator
(2R,3R,5R)-3,5-Dihydroxy-2-[[(2R)-2-hydroxy-13-methyltetradecanoyl]amino]-15-methylhexadecane-1-sulphonic acid	Generator
N-(3,5-Dihydroxy-15-methyl-1-sulfohexadecan-2-yl)-2-hydroxy-13-methyltetradecanimidate	HMDB
N-(3,5-Dihydroxy-15-methyl-1-sulphohexadecan-2-yl)-2-hydroxy-13-methyltetradecanimidate	HMDB
N-(3,5-Dihydroxy-15-methyl-1-sulphohexadecan-2-yl)-2-hydroxy-13-methyltetradecanimidic acid	HMDB

Chemical Formula

C₃₂H₆₅NO₇S

Average Molecular Weight

607.93

Monoisotopic Molecular Weight

607.448174611

IUPAC Name

3,5-dihydroxy-2-(2-hydroxy-13-methyltetradecanamido)-15-methylhexadecane-1-sulfonic acid

Traditional Name

3,5-dihydroxy-2-(2-hydroxy-13-methyltetradecanamido)-15-methylhexadecane-1-sulfonic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCC(O)C(=O)NC(CS(O)(=O)=O)C(O)CC(O)CCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C32H65NO7S/c1-26(2)20-16-12-8-5-6-11-15-19-23-30(35)32(37)33-29(25-41(38,39)40)31(36)24-28(34)22-18-14-10-7-9-13-17-21-27(3)4/h26-31,34-36H,5-25H2,1-4H3,(H,33,37)(H,38,39,40)

InChI Key

HUKGASICJQZLFQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfonic acids and derivatives

Sub Class

Organosulfonic acids and derivatives

Direct Parent

Organosulfonic acids

Alternative Parents

Substituents

Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00092 g/L	ALOGPS
logP	3.93	ALOGPS
logP	6.4	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	-0.8	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.16 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	167.02 m³·mol⁻¹	ChemAxon
Polarizability	74.61 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0257222

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

156963643

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2R,3R,5R)-3,5-Dihydroxy-2-[[(2R)-2-hydroxy-13-methyltetradecanoyl]amino]-15-methylhexadecane-1-sulfonic acid (CFc000236746)

MOL for CFc000236746 ((2R,3R,5R)-3,5-Dihydroxy-2-[[(2R)-2-hydroxy-13-methyltetradecanoyl]amino]-15-methylhexadecane-1-sulfonic acid)

3D MOL for CFc000236746 ((2R,3R,5R)-3,5-Dihydroxy-2-[[(2R)-2-hydroxy-13-methyltetradecanoyl]amino]-15-methylhexadecane-1-sulfonic acid)

3D SDF for CFc000236746 ((2R,3R,5R)-3,5-Dihydroxy-2-[[(2R)-2-hydroxy-13-methyltetradecanoyl]amino]-15-methylhexadecane-1-sulfonic acid)

3D-SDF for CFc000236746 ((2R,3R,5R)-3,5-Dihydroxy-2-[[(2R)-2-hydroxy-13-methyltetradecanoyl]amino]-15-methylhexadecane-1-sulfonic acid)

PDB for CFc000236746 ((2R,3R,5R)-3,5-Dihydroxy-2-[[(2R)-2-hydroxy-13-methyltetradecanoyl]amino]-15-methylhexadecane-1-sulfonic acid)

3D PDB for CFc000236746 ((2R,3R,5R)-3,5-Dihydroxy-2-[[(2R)-2-hydroxy-13-methyltetradecanoyl]amino]-15-methylhexadecane-1-sulfonic acid)

SMILES for CFc000236746 ((2R,3R,5R)-3,5-Dihydroxy-2-[[(2R)-2-hydroxy-13-methyltetradecanoyl]amino]-15-methylhexadecane-1-sulfonic acid)

INCHI for CFc000236746 ((2R,3R,5R)-3,5-Dihydroxy-2-[[(2R)-2-hydroxy-13-methyltetradecanoyl]amino]-15-methylhexadecane-1-sulfonic acid)

Structure for CFc000236746 ((2R,3R,5R)-3,5-Dihydroxy-2-[[(2R)-2-hydroxy-13-methyltetradecanoyl]amino]-15-methylhexadecane-1-sulfonic acid)

3D Structure for CFc000236746 ((2R,3R,5R)-3,5-Dihydroxy-2-[[(2R)-2-hydroxy-13-methyltetradecanoyl]amino]-15-methylhexadecane-1-sulfonic acid)