P. aeruginosa Metabolome Database: (S,S)-2,3-butanediol (PAMDB110701)

Identification Taxonomy Physical Properties Biological Properties Spectra Concentrations Links References Enzymes Transporters

Proteins (3280)

Record Information

Version

1.0

Update Date

1/22/2018 11:54:54 AM

Metabolite ID

PAMDB110701

Identification

Name:

(S,S)-2,3-butanediol

Description:

The (S,S) diastereoisomer of butane-2,3-diol.

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

(S,S)-butane-2,3-diol
(S,S)-2,3-butylene glycol

Chemical Formula:

C₄H₁₀O₂

Average Molecular Weight:

90.122

Monoisotopic Molecular Weight:

90.0680795652

InChI Key:

OWBTYPJTUOEWEK-IMJSIDKUSA-N

InChI:

InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m0/s1

CAS number:

Not Available

IUPAC Name:

(2S,3S)-butane-2,3-diol

Traditional IUPAC Name:

Not Available

SMILES:

CC(C(C)O)O

Chemical Taxonomy

Taxonomy Description

This compound belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

1,2-diols

Alternative Parents

Substituents

Secondary alcohol
1,2-diol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

secondary alcohol, glycol, butanediol (CHEBI:62064)
a 2,3-butanediol (CPD-346)

Physical Properties

State:

Not Available

Charge:

Melting point:

Not Available

Experimental Properties:

Not Available

Predicted Properties

Property	Value	Source
Molecular Weight	90.122 g/mol	PubChem
XLogP3	-0.9	PubChem
Hydrogen Bond Donor Count	2	PubChem
Hydrogen Bond Acceptor Count	2	PubChem
Rotatable Bond Count	1	PubChem
Exact Mass	90.068 g/mol	PubChem
Monoisotopic Mass	90.068 g/mol	PubChem
Topological Polar Surface Area	40.5 A^2	PubChem
Heavy Atom Count	6	PubChem
Formal Charge	0	PubChem
Complexity	30.5	PubChem
Isotope Atom Count	0	PubChem
Defined Atom Stereocenter Count	2	PubChem
Undefined Atom Stereocenter Count	0	PubChem
Defined Bond Stereocenter Count	0	PubChem
Undefined Bond Stereocenter Count	0	PubChem
Covalently-Bonded Unit Count	1	PubChem
NIST Number	108423	PubChem
Total Peaks	25	PubChem
m/z Top Peak	45	PubChem
m/z 2nd Highest	43	PubChem
m/z 3rd Highest	29	PubChem

Biological Properties

Cellular Locations:

Not Available

Reactions:

Pathways:

(S,S)-butanediol degradationPWY-6388
(S,S)-butanediol biosynthesisPWY-6390

Spectra

Spectra:

Not Available

References

References:

Not Available

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
CAS	19132-06-0
ChEBI	16812
ChemSpider	388924
KEGG	C03046
PubChem	439888

(S,S)-2,3-butanediol (PAMDB110701)

Structure for (S,S)-2,3-butanediol (PAMDB110701)