Showing Compound Jubanine C (FDB016319)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:22 UTC

Update date

2019-11-26 03:13:02 UTC

Primary ID

FDB016319

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Jubanine C

Description

Jubanine C, also known as jubanine-C, 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. Jubanine C has been detected, but not quantified in, fruits. This could make jubanine C a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Jubanine C.

CAS Number

159226-00-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
Jubanine C	MeSH
Jubanine-C	HMDB
N-[(10Z)-7-Benzyl-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-1-[2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboximidate	HMDB

Showing 1 to 3 of 3 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0049 g/L	ALOGPS
logP	4.56	ALOGPS
logP	4.51	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	10.91	ChemAxon
pKa (Strongest Basic)	8.09	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	120.08 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	188.57 m³·mol⁻¹	ChemAxon
Polarizability	70.59 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C39H47N5O5

IUPAC name

N-[(10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboxamide

InChI Identifier

InChI=1S/C39H47N5O5/c1-5-26(2)34(43(3)4)39(48)44-24-12-17-32(44)37(46)42-33-35(29-15-10-7-11-16-29)49-30-20-18-27(19-21-30)22-23-40-36(45)31(41-38(33)47)25-28-13-8-6-9-14-28/h6-11,13-16,18-23,26,31-35H,5,12,17,24-25H2,1-4H3,(H,40,45)(H,41,47)(H,42,46)/b23-22-

InChI Key

JMILOTKBOBTKBB-FCQUAONHSA-N

Isomeric SMILES

CCC(C)C(N(C)C)C(=O)N1CCCC1C(=O)NC1C(OC2=CC=C(C=C2)\C=C/NC(=O)C(CC2=CC=CC=C2)NC1=O)C1=CC=CC=C1

Average Molecular Weight

665.821

Monoisotopic Molecular Weight

665.357719639

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
Cyclic alpha peptide
Isoleucine or derivatives
Macrolactam
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Lactam
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organonitrogen compound
Amine
Organooxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant

Role

Biological role:

Nutrient

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	C 70.35%; H 7.11%; N 10.52%; O 12.01%	DFC
Melting Point	Mp 233-235° dec.	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Jubanine C, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0r00-9620030000-26b1cca4888703995883	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00or-0210829000-bd3dd28c089b83b496a5	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03fr-5900600000-825163d37baabd3205c7	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02ml-9200100000-bb05a98195a862c71776	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0010129000-e598938481de80784655	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03mi-1341697000-083ab9b7f0b5e04ab193	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03mj-9702400000-58081803a63ed0b9f803	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000029000-af7290061c41c5d324a5	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9200038000-e7cc53dc1077e3118354	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-16994bff47579c687bab	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000039000-4d31cfb331ac5f78b60f	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ir0-3100698000-bddda65f833471d9177e	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-9605300000-7412c092b5d1b6d7e11e	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

292959

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37300

CRC / DFC (Dictionary of Food Compounds) ID

KQO28-R:KQO28-R

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00027401

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

Not Available

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 Jubanine C (FDB016319)

Structure for FDB016319 (Jubanine C)