P. aeruginosa Metabolome Database: 3-hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione (PAMDB120277)

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

PAMDB120277

Identification

Name:

3-hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione

Description:

Not Available

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

3-HAS

Chemical Formula:

C₁₉H₂₄O₃

Average Molecular Weight:

300.397

Monoisotopic Molecular Weight:

300.17255

InChI Key:

ZWXONJFCJAGEBA-BXWFABGCSA-N

InChI:

InChI=1S/C19H24O3/c1-12-3-5-14(20)11-13(12)4-6-15-16-7-8-18(22)19(16,2)10-9-17(15)21/h3,5,11,15-16,20H,4,6-10H2,1-2H3/t15-,16-,19-/m0/s1

CAS number:

Not Available

IUPAC Name:

Not Available

Traditional IUPAC Name:

Not Available

SMILES:

CC1(C=CC(O)=CC=1CC[CH]3([CH]2(C(C)(C(=O)CC2)CCC(=O)3)))

Chemical Taxonomy

Taxonomy Description

This compound belongs to the class of organic compounds known as para cresols. These are compounds containing a para cresol moiety, which consists of a benzene ring bearing one hydroxyl group at ring positions 1 and 4.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

P-cresol
1-hydroxy-2-unsubstituted benzenoid
Toluene
Monocyclic benzene moiety
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

a 3-oxo-\u0026Delta;\u003cSUP\u003e4\u003c/SUP\u003e-steroid (CPD-13708)

Physical Properties

State:

Not Available

Charge:

Melting point:

Not Available

Experimental Properties:

Not Available

Predicted Properties

Property	Value	Source
Molecular Weight	316.397 g/mol	PubChem
XLogP3-AA	2.5	PubChem
Hydrogen Bond Donor Count	2	PubChem
Hydrogen Bond Acceptor Count	4	PubChem
Rotatable Bond Count	3	PubChem
Exact Mass	316.167 g/mol	PubChem
Monoisotopic Mass	316.167 g/mol	PubChem
Topological Polar Surface Area	74.6 A^2	PubChem
Heavy Atom Count	23	PubChem
Formal Charge	0	PubChem
Complexity	488	PubChem
Isotope Atom Count	0	PubChem
Defined Atom Stereocenter Count	3	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

Biological Properties

Cellular Locations:

Not Available

Reactions:

3-hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione + Oxygen + FMNH(2) → Hydrogen ion + 3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione + Water + FMN
9α-hydroxyandrosta-1,4-diene-3,17-dione → 3-hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione

Pathways:

androstenedione degradationPWY-6944

Spectra

Spectra:

Not Available

References

References:

Not Available

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
LIPID_MAPS	LMST02020062
CHEMSPIDER	389410
LIGAND-CPD	C04793
PUBCHEM	440483

3-hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione (PAMDB120277)

Structure for 3-hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione (PAMDB120277)