ContaminantDB: Kapporphin

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:59:20 UTC

Update Date

2016-11-09 01:21:08 UTC

Accession Number

CHEM034531

Identification

Common Name

Kapporphin

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)-1-hydroxyethylidene]amino}acetate	Generator

Chemical Formula

C₂₅H₃₁N₅O₈

Average Molecular Mass

529.550 g/mol

Monoisotopic Mass

529.217 g/mol

CAS Registry Number

112771-37-6

IUPAC Name

2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido}-3-phenylpropanamido)acetamido]acetic acid

Traditional Name

[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido}-3-phenylpropanamido)acetamido]acetic acid

SMILES

NC(CC1=CC=C(O)C=C1)C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NCC(=O)NCC(O)=O

InChI Identifier

InChI=1S/C25H31N5O8/c26-18(10-16-6-8-17(32)9-7-16)23(36)30-20(14-31)25(38)29-19(11-15-4-2-1-3-5-15)24(37)28-12-21(33)27-13-22(34)35/h1-9,18-20,31-32H,10-14,26H2,(H,27,33)(H,28,37)(H,29,38)(H,30,36)(H,34,35)

InChI Key

KBVXTGMSVOGSFI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Tyrosine or derivatives
Phenylalanine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Serine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Benzenoid
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Alcohol
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary alcohol
Carbonyl group
Primary amine
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	0.14 g/L	ALOGPS
logP	-0.8	ALOGPS
logP	-4.2	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.35	ChemAxon
pKa (Strongest Basic)	7.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	220.18 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	133.46 m³·mol⁻¹	ChemAxon
Polarizability	53.39 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01u9-2833950000-82a957b73ae3142329c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02ii-5931000000-59424ad3a48664fa445a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-059i-3920000000-d1518f7075fd6b75d30c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-005a-1112960000-6a1fe3ec74f19cc48e2e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-020r-4975840000-6ee3d57a2fa8e902b1a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05yl-7962000000-8462c1ce8fdd623fb1c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-2031190000-f820056972fbbb793e33	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-096r-5930520000-7fc4795c8773b3a7b1d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00xu-9621000000-faaa7d13fa73c796c8fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0503090000-3db51e7a19e70792f9e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-1922210000-d26f982b7d519c670e99	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06dj-4900000000-5d10a9dde6a2697ee8cd	Spectrum

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

HMDB0303767

FooDB ID

FDB021365

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

57490032

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

Kapporphin (CHEM034531)

Structure for CHEM034531: Kapporphin