P. aeruginosa Metabolome Database: phenanthrene-ring (PAMDB110304)

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

PAMDB110304

Identification

Name:

phenanthrene-ring

Description:

Not Available

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

Not Available

Chemical Formula:

C₁₄H₁₀

Average Molecular Weight:

178.23

Monoisotopic Molecular Weight:

Not Available

InChI Key:

Not Available

InChI:

Not Available

CAS number:

Not Available

IUPAC Name:

Not Available

Traditional IUPAC Name:

Not Available

SMILES:

C1(C=C2(C=CC3(=C(C(=CC=1)2)C=CC=C3)))

Chemical Taxonomy

Taxonomy Description

This compound belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Phenanthrene
Naphthalene
Aromatic hydrocarbon
Polycyclic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

phenanthrenes, ortho-fused polycyclic arene, ortho-fused tricyclic hydrocarbon (CHEBI:28851)
a ring (PHENANTHRENE-RING)

Physical Properties

State:

Not Available

Charge:

Not Available

Melting point:

Not Available

Experimental Properties:

Not Available

Predicted Properties

Property	Value	Source
Mass	178.2282	ChemAxon
logP	3.9930	ChemAxon
H-bond acceptors	0	ChemAxon
H-bond donors	0	ChemAxon
Rotatable bonds	0	ChemAxon
PSA	0	ChemAxon
RO5 violations	0	ChemAxon
RO3 violations	1	ChemAxon
Refractivity	61.4540	ChemAxon
Atoms	24	ChemAxon
Rings	3	ChemAxon
Heavy atoms	14	ChemAxon
Hydrogen atoms	10	ChemAxon
Heteroatoms	0	ChemAxon
N/O atoms	0	ChemAxon
Inorganic atoms	0	ChemAxon
Halogen atoms	0	ChemAxon
Chiral centers	0	ChemAxon
R/S chiral centers	0	ChemAxon
Unknown chiral centers	0	ChemAxon
Undefined chiral centers	0	ChemAxon
Stereo double bonds	0	ChemAxon
Cis/trans stereo double bonds	0	ChemAxon
Unknown stereo double bonds	0	ChemAxon
Undefined stereo double bonds	0	ChemAxon

Biological Properties

Cellular Locations:

Not Available

Reactions:

Pathways:

Spectra

Spectra:

Not Available

References

References:

Not Available

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
PseudoCyc	PHENANTHRENE-RING

phenanthrene-ring (PAMDB110304)

Structure for phenanthrene-ring (PAMDB110304)