ContaminantDB: (3Z)-phytochromobilin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-27 01:40:53 UTC

Update Date

2016-11-09 01:22:32 UTC

Accession Number

CHEM041742

Identification

Common Name

(3Z)-phytochromobilin

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(2-{[3-(2-carboxylatoethyl)-5-[(3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene}-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene)methyl]-4-methyl-2H-pyrrol-3-yl)propanoic acid	Generator

Chemical Formula

C₃₃H₃₄N₄O₆

Average Molecular Mass

582.658 g/mol

Monoisotopic Mass

582.249 g/mol

CAS Registry Number

Not Available

IUPAC Name

3-(2-{[3-(2-carboxylatoethyl)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene)methyl]-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-[(3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl)propanoate

Traditional Name

3-(2-{[3-(2-carboxylatoethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1H-pyrrol-2-ylidene)methyl]-4-methylpyrrol-2-ylidene]methyl}-5-[(3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl)propanoate

SMILES

CC=C1C(C)C(=O)NC1=CC1=C(C)C(CCC([O-])=O)=C(N1)C=C1N=C(C=C2NC(=O)C(C=C)=C2C)C(C)=C1CCC([O-])=O

InChI Identifier

InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,35H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2

InChI Key

DKMLMZVDTGOEGU-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as bilirubins. These are organic compounds containing a dicarboxylic acyclic tetrapyrrole derivative.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Bilirubins

Direct Parent

Bilirubins

Alternative Parents

Substituents

Bilirubin skeleton
Dipyrrin
Dicarboxylic acid or derivatives
Pyrrolidone
2-pyrrolidone
Substituted pyrrole
Pyrrole
Pyrrolidine
Pyrroline
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Ketimine
Lactam
Azacycle
Carboxylic acid derivative
Carboxylic acid
Organic nitrogen compound
Organic oxide
Imine
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic anion
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

a small molecule (3Z-PHYTOCHROMOBILIN )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.017 g/L	ALOGPS
logP	4.44	ALOGPS
logP	0.66	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.86	ChemAxon
pKa (Strongest Basic)	5.85	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	166.61 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	191.23 m³·mol⁻¹	ChemAxon
Polarizability	64.68 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0303975

FooDB ID

FDB030122

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

(3Z)-phytochromobilin (CHEM041742)

Structure for CHEM041742: (3Z)-phytochromobilin