ContaminantDB: Neuromedin C

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:10:50 UTC

Update Date

2016-11-09 01:22:23 UTC

Accession Number

CHEM041065

Identification

Common Name

Neuromedin C

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
NMC	HMDB
GRP (18-27)	MeSH, HMDB
Canine gastrin-releasing peptide 10	MeSH, HMDB
Gastrin releasing peptide 10	MeSH, HMDB
GRP-10	MeSH, HMDB
Bombesin decapeptide	MeSH, HMDB
Gly-asn-his-TRP-ala-val-gly-his-leu-met-NH2	MeSH, HMDB
NMC Peptide	MeSH, HMDB
Gastrin releasing peptide (18-27)	MeSH, HMDB
(2R)-2-[(2-Amino-1-hydroxyethylidene)amino]-N-[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-[({[(1S)-1-[(1-{[(1R)-1-(C-hydroxycarbonimidoyl)-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-methylpropyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]butanediimidate	Generator
(2R)-2-[(2-Amino-1-hydroxyethylidene)amino]-N-[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-[({[(1S)-1-[(1-{[(1R)-1-(C-hydroxycarbonimidoyl)-3-(methylsulphanyl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-methylpropyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]butanediimidate	Generator
(2R)-2-[(2-Amino-1-hydroxyethylidene)amino]-N-[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-[({[(1S)-1-[(1-{[(1R)-1-(C-hydroxycarbonimidoyl)-3-(methylsulphanyl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-methylpropyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]butanediimidic acid	Generator
Neuromedin C	MeSH

Chemical Formula

C₅₀H₇₃N₁₇O₁₁S

Average Molecular Mass

1120.287 g/mol

Monoisotopic Mass

1119.540 g/mol

CAS Registry Number

81608-30-2

IUPAC Name

(2R)-2-(2-aminoacetamido)-N-[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-[({[(1S)-1-[(1-{[(1R)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-(1H-imidazol-5-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]butanediamide

Traditional Name

(2R)-2-(2-aminoacetamido)-N-[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-[({[(1S)-1-[(1-{[(1R)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-(3H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl]succinamide

SMILES

CSCC[C@@H](NC(=O)C(CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](CC(N)=O)NC(=O)CN)C(C)C)C(N)=O

InChI Identifier

InChI=1S/C50H73N17O11S/c1-25(2)13-34(46(74)63-33(43(53)71)11-12-79-6)64-47(75)36(15-29-20-54-23-58-29)62-41(70)22-57-50(78)42(26(3)4)67-44(72)27(5)60-45(73)35(14-28-19-56-32-10-8-7-9-31(28)32)65-48(76)37(16-30-21-55-24-59-30)66-49(77)38(17-39(52)68)61-40(69)18-51/h7-10,19-21,23-27,33-38,42,56H,11-18,22,51H2,1-6H3,(H2,52,68)(H2,53,71)(H,54,58)(H,55,59)(H,57,78)(H,60,73)(H,61,69)(H,62,70)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,67,72)/t27-,33+,34?,35+,36-,37-,38+,42+/m0/s1

InChI Key

RWBLWXCGQLZKLK-FHOLMIEWSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Alpha peptide
Histidine or derivatives
Leucine or derivatives
Asparagine or derivatives
Methionine or derivatives
N-acyl-alpha amino acid or derivatives
Valine or derivatives
Alpha-amino acid amide
Triptan
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Benzenoid
Fatty acyl
Fatty amide
Substituted pyrrole
N-acyl-amine
Azole
Heteroaromatic compound
Imidazole
Pyrrole
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Primary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Dialkylthioether
Carboxylic acid derivative
Sulfenyl compound
Thioether
Organic nitrogen compound
Amine
Organosulfur compound
Hydrocarbon derivative
Carbonyl group
Primary amine
Organic oxygen compound
Primary aliphatic amine
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.019 g/L	ALOGPS
logP	0.17	ALOGPS
logP	-5.8	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.5	ChemAxon
pKa (Strongest Basic)	7.9	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	447.25 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	287.45 m³·mol⁻¹	ChemAxon
Polarizability	112.8 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f7x-6921237000-1c6ef9aad67106f77def	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0016-9520131000-f0b04f769d012e3b8d6e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001c-7930123000-80bd0eadf16a1d23ff7a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kk-9400001001-61504f08135f7b942f4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9100000001-265cab6d89ef346c855f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000001011-4e4363692473c92620b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-4900001003-6aca7d6c85d12b023783	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000100001-b2c7fbb21ba57e398a75	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-9100000001-dbcf46b14107e6b7df6d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-2900000000-31a7533193c9adad44e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9100000004-e68483238692f5f63272	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dl-9200010036-a316fa50e5d0a5b98af7	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	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

HMDB0013020

FooDB ID

FDB029248

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

35032561

ChEBI ID

Not Available

PubChem Compound ID

53481581

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

Neuromedin C (CHEM041065)

Structure for CHEM041065: Neuromedin C