ContaminantDB: CASEIN

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:57:37 UTC

Update Date

2016-11-09 01:09:28 UTC

Accession Number

CHEM005046

Identification

Common Name

CASEIN

Class

Small Molecule

Description

Not Available

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-Amino-2-{[2-({2-[(2-{[2-({2-[(2-{[2-({2-[(2-{[2-({2-[(2-{[2-({2-[(2-amino-1-hydroxy-3-phenylpropylidene)amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino)-1-hydroxy-3-(phosphonooxy)propylidene]amino}-4-carboxy-1-hydroxybutylidene)amino]-4-carboxy-1-hydroxybutylidene}amino)-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene)amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino)-1,3-dihydroxybutylidene]amino}-4-carboxy-1-hydroxybutylidene)amino]-3-carboxy-1-hydroxypropylidene}amino)-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino)-3-carboxy-1-hydroxypropylidene]amino}hexanoate	Generator
K Casein	MeSH
Kappa casein	MeSH
epsilon Casein	MeSH
Kappa caseins	MeSH
alpha(S1)-Casein b	MeSH
Caseinate, sodium	MeSH
Kappa-casein	MeSH
beta Casein	MeSH
beta Caseins	MeSH
beta-Caseins	MeSH
Kappa-caseins	MeSH
alpha(S1)-Casein a	MeSH
K-Casein	MeSH
Acetylated, dephosphorylated beta-casein	MeSH
alpha(S1)-Casein C	MeSH
AD beta casein	MeSH
beta-Casein	MeSH
epsilon-Casein	MeSH
alpha-Caseins	MeSH
gamma Caseins	MeSH
beta-Casein acetylated, dephosphorylated	MeSH
Caseins	MeSH
alpha(S1)-Casein	MeSH
alpha Caseins	MeSH
AD beta-casein	MeSH
beta-Casein, ad	MeSH
alpha(S2)-Casein	MeSH
Casein a	MeSH
Sodium caseinate	MeSH
gamma-Caseins	MeSH

Chemical Formula

C₈₁H₁₂₅N₂₂O₃₉P

Average Molecular Mass

2061.980 g/mol

Monoisotopic Mass

2060.821 g/mol

CAS Registry Number

9000-71-9

IUPAC Name

6-amino-2-{[2-({2-[(2-{[2-({2-[(2-{[2-({2-[(2-{[2-({2-[(2-{[2-({2-[(2-amino-1-hydroxy-3-phenylpropylidene)amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino)-1-hydroxy-3-(phosphonooxy)propylidene]amino}-4-carboxy-1-hydroxybutylidene)amino]-4-carboxy-1-hydroxybutylidene}amino)-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene)amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino)-1,3-dihydroxybutylidene]amino}-4-carboxy-1-hydroxybutylidene)amino]-3-carboxy-1-hydroxypropylidene}amino)-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino)-3-carboxy-1-hydroxypropylidene]amino}hexanoic acid

Traditional Name

SMILES

CC(C)CC(N=C(O)C(CCC(O)=O)N=C(O)C(CC(O)=O)N=C(O)C(CCC(O)=O)N=C(O)C(N=C(O)C(CCC(O)=N)N=C(O)C(CCC(O)=N)N=C(O)C(CCC(O)=N)N=C(O)C(CCC(O)=O)N=C(O)C(CCC(O)=O)N=C(O)C(COP(O)(O)=O)N=C(O)C(CCC(O)=N)N=C(O)C(N)CC1=CC=CC=C1)C(C)O)C(O)=NC(CCC(O)=N)C(O)=NC(CC(O)=O)C(O)=NC(CCCCN)C(O)=O

InChI Identifier

InChI=1S/C81H125N22O39P/c1-36(2)31-50(76(132)94-43(15-24-57(87)108)71(127)101-52(34-64(120)121)78(134)98-49(81(137)138)11-7-8-30-82)99-72(128)47(19-28-61(114)115)95-77(133)51(33-63(118)119)100-73(129)48(20-29-62(116)117)97-80(136)65(37(3)104)103-75(131)44(16-25-58(88)109)92-68(124)42(14-23-56(86)107)90-67(123)41(13-22-55(85)106)91-69(125)45(17-26-59(110)111)93-70(126)46(18-27-60(112)113)96-79(135)53(35-142-143(139,140)141)102-74(130)40(12-21-54(84)105)89-66(122)39(83)32-38-9-5-4-6-10-38/h4-6,9-10,36-37,39-53,65,104H,7-8,11-35,82-83H2,1-3H3,(H2,84,105)(H2,85,106)(H2,86,107)(H2,87,108)(H2,88,109)(H,89,122)(H,90,123)(H,91,125)(H,92,124)(H,93,126)(H,94,132)(H,95,133)(H,96,135)(H,97,136)(H,98,134)(H,99,128)(H,100,129)(H,101,127)(H,102,130)(H,103,131)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,137,138)(H2,139,140,141)

InChI Key

BECPQYXYKAMYBN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Amino fatty acid
Aralkylamine
Hydroxy fatty acid
Monoalkyl phosphate
Organic phosphoric acid derivative
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Alkyl phosphate
Phosphoric acid ester
Secondary alcohol
Amino acid
Amino acid or derivatives
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Amine
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Primary aliphatic amine
Primary amine
Organooxygen compound
Organonitrogen 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	0.2 g/L	ALOGPS
logP	-0.15	ALOGPS
logP	0.25	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	1.23	ChemAxon
Physiological Charge	-15	ChemAxon
Hydrogen Acceptor Count	60	ChemAxon
Hydrogen Donor Count	37	ChemAxon
Polar Surface Area	1109.38 Å²	ChemAxon
Rotatable Bond Count	74	ChemAxon
Refractivity	534.75 m³·mol⁻¹	ChemAxon
Polarizability	205.36 Å³	ChemAxon
Number of Rings	1	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	splash10-0006-9100020200-530d94a4bc0d03a00c05	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000003-ebd34c6500aad25a6ee2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01bc-9301210012-b1bba2f6bc1aa6ce6c82	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0pwc-9100000001-5baa7db139ca5ad6bd24	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0597-9100100008-0873828e4d94b002ba0b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0005-9200001102-bc23121801576f366b89	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

HMDB0303209

FooDB ID

FDB009115

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

29272861

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

CASEIN (CHEM005046)

Structure for CHEM005046: CASEIN