Showing Compound Neuromedin N (FDB029250)

Record Information

Version

1.0

Creation date

2011-09-21 01:52:37 UTC

Update date

2015-07-21 06:59:40 UTC

Primary ID

FDB029250

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Neuromedin N

Description

Neuromedin N 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. Based on a literature review very few articles have been published on Neuromedin N.

CAS Number

102577-25-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(2S)-2-{[(2R,3R)-2-{[(2S)-2-({[(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-4-methylpentanoate	Generator
Ile-Pro-Tyr-Ile-Leu	hmdb
NN	HMDB

Showing 1 to 3 of 3 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.024 g/L	ALOGPS
logP	0.11	ALOGPS
logP	0.55	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.81	ChemAxon
pKa (Strongest Basic)	8.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	191.16 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	164.84 m³·mol⁻¹	ChemAxon
Polarizability	66.55 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C32H51N5O7

IUPAC name

(2S)-2-[(2R,3R)-2-[(2S)-2-{[(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-4-methylpentanoic acid

InChI Identifier

InChI=1S/C32H51N5O7/c1-7-19(5)26(33)31(42)37-15-9-10-25(37)29(40)34-23(17-21-11-13-22(38)14-12-21)28(39)36-27(20(6)8-2)30(41)35-24(32(43)44)16-18(3)4/h11-14,18-20,23-27,38H,7-10,15-17,33H2,1-6H3,(H,34,40)(H,35,41)(H,36,39)(H,43,44)/t19-,20-,23+,24+,25+,26-,27-/m1/s1

InChI Key

NSLIVCMCAULZET-WFJLUAAKSA-N

Isomeric SMILES

CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@@H](CC(C)C)C(O)=O

Average Molecular Weight

617.7766

Monoisotopic Molecular Weight

617.378849011

Classification

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
Isoleucine or derivatives
Leucine or derivatives
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Proline or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
N-acylpyrrolidine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxamide group
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Primary amine
Organic oxygen compound
Primary aliphatic amine
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Endogenous

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Neuromedin N, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-06s9-9512480000-9d48aaed861e0612d85a	Spectrum
Predicted GC-MS	Neuromedin N, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0089-9403047000-e4f6e238ccf6a19287ed	Spectrum
Predicted GC-MS	Neuromedin N, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Neuromedin N, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Neuromedin N, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Neuromedin N, TMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Neuromedin N, TMS_1_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Neuromedin N, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Neuromedin N, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Neuromedin N, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Neuromedin N, TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Neuromedin N, TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Neuromedin N, TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Neuromedin N, TMS_2_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Neuromedin N, TMS_2_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Neuromedin N, TMS_2_9, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Neuromedin N, TMS_2_10, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Neuromedin N, TMS_2_11, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Neuromedin N, TMS_2_12, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Neuromedin N, TMS_2_13, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Neuromedin N, TMS_2_14, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Neuromedin N, TMS_2_15, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Neuromedin N, TMS_2_16, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Neuromedin N, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Neuromedin N, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fy9-6544549000-038201c4c46572fa568b	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9422100000-93c5a15553548f7526f0	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0081-9222000000-0b1016685e3ea9d0ff7d	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0321389000-7600a0f7c20076d8a770	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01qi-2741391000-56a5813ddcfbe70546b5	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001l-6961010000-ee0034a032c9d26df611	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-1000219000-4c54837402e566b54ae5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kv-6115902000-6bece7c56c4a59d41a12	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fr-9411100000-4c9498842af913c0e452	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0100039000-720805bb41e62818bbad	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001l-4905432000-b2a49edb28a85ac5aa9b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0btc-9543000000-6995191bcdb830837106	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

30776679

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

53481583

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB13022

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

neuromedin_N

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Neuromedin N (FDB029250)

Structure for FDB029250 (Neuromedin N)