Showing Compound Brassica napus non-fluorescent chlorophyll catabolite 3 (FDB020756)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:14 UTC

Update date

2019-11-26 03:19:23 UTC

Primary ID

FDB020756

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Brassica napus non-fluorescent chlorophyll catabolite 3

Description

Brassica napus non-fluorescent chlorophyll catabolite 3 belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next. Brassica napus non-fluorescent chlorophyll catabolite 3 has been detected, but not quantified in, brassicas. This could make brassica napus non-fluorescent chlorophyll catabolite 3 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Brassica napus non-fluorescent chlorophyll catabolite 3.

CAS Number

173740-48-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
6-[3-(2-Carboxyethyl)-5-[(4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-2-{[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl}-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrole-5-carboxylate	HMDB
Brassica napus Non-fluorescent chlorophyll catabolite 3	db_source

Showing 1 to 2 of 2 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.036 g/L	ALOGPS
logP	2.34	ALOGPS
logP	2.35	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.66	ChemAxon
pKa (Strongest Basic)	1.69	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	205.44 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	173.09 m³·mol⁻¹	ChemAxon
Polarizability	68.03 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C34H38N4O8

IUPAC name

6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-2-{[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl}-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrole-5-carboxylic acid

InChI Identifier

InChI=1S/C34H38N4O8/c1-6-18-14(2)22(38-33(18)44)11-21-16(4)20(7-8-26(41)42)30(36-21)28-29(34(45)46)32(43)27-17(5)23(37-31(27)28)12-24-19(9-10-39)15(3)25(13-40)35-24/h6,13,22,28-29,35-37,39H,1,7-12H2,2-5H3,(H,38,44)(H,41,42)(H,45,46)

InChI Key

YPLJVRLRZHFNIJ-UHFFFAOYSA-N

Isomeric SMILES

CC1=C(C=C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(N1)C1C(C(O)=O)C(=O)C2=C1NC(CC1=C(CCO)C(C)=C(N1)C=O)=C2C

Average Molecular Weight

630.6875

Monoisotopic Molecular Weight

630.268964212

Classification

Description

Belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Not Available

Direct Parent

Tetrapyrroles and derivatives

Alternative Parents

Substituents

Tetrapyrrole skeleton
Aryl ketone
Aryl alkyl ketone
Aryl-aldehyde
Dicarboxylic acid or derivatives
Substituted pyrrole
1,3-dicarbonyl compound
Pyrrole
Pyrroline
Heteroaromatic compound
Vinylogous amide
Carboxamide group
Ketone
Lactam
Secondary carboxylic acid amide
Azacycle
Carboxylic acid
Carboxylic acid derivative
Aldehyde
Alcohol
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

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 64.75%; H 6.07%; N 8.88%; O 20.29%	DFC
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	Brassica napus non-fluorescent chlorophyll catabolite 3, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-4520097000-b1f1302dadf37fb3bbd2	Spectrum
Predicted GC-MS	Brassica napus non-fluorescent chlorophyll catabolite 3, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Brassica napus non-fluorescent chlorophyll catabolite 3, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Brassica napus non-fluorescent chlorophyll catabolite 3, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Brassica napus non-fluorescent chlorophyll catabolite 3, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Brassica napus non-fluorescent chlorophyll catabolite 3, TMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Brassica napus non-fluorescent chlorophyll catabolite 3, TMS_1_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Brassica napus non-fluorescent chlorophyll catabolite 3, TMS_1_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Brassica napus non-fluorescent chlorophyll catabolite 3, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Brassica napus non-fluorescent chlorophyll catabolite 3, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Brassica napus non-fluorescent chlorophyll catabolite 3, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Brassica napus non-fluorescent chlorophyll catabolite 3, TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Brassica napus non-fluorescent chlorophyll catabolite 3, TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Brassica napus non-fluorescent chlorophyll catabolite 3, TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Brassica napus non-fluorescent chlorophyll catabolite 3, TMS_2_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Brassica napus non-fluorescent chlorophyll catabolite 3, TMS_2_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Brassica napus non-fluorescent chlorophyll catabolite 3, TMS_2_9, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Brassica napus non-fluorescent chlorophyll catabolite 3, TMS_2_10, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Brassica napus non-fluorescent chlorophyll catabolite 3, TMS_2_11, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Brassica napus non-fluorescent chlorophyll catabolite 3, TMS_2_12, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Brassica napus non-fluorescent chlorophyll catabolite 3, TMS_2_13, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Brassica napus non-fluorescent chlorophyll catabolite 3, TMS_2_14, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Brassica napus non-fluorescent chlorophyll catabolite 3, TMS_2_15, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Brassica napus non-fluorescent chlorophyll catabolite 3, TMS_2_16, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Brassica napus non-fluorescent chlorophyll catabolite 3, TMS_2_17, 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	splash10-03dj-0000098000-03eeff83d2cfff0641b4	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02tj-0100092000-b66aa5ad7798fe0168eb	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0v00-0000190000-38b182ec2a422a6de05b	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01ti-0000098000-659935e064f294daef4b	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0cei-0000092000-3f5ebe66baef0873e8fe	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-5000091000-1b8aa8253397be85fb50	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01q9-0000139000-5654a61a556281ac6807	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01tc-0490447000-0af084c7f774b820d198	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-007c-1031192000-af51c2d03fd07ed14162	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0fbj-0020986000-6c5ec9ba542f14758018	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004u-2000295000-27a8fa862573e57b02e1	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-1390340000-92a0d7b4cf777edda534	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40917

CRC / DFC (Dictionary of Food Compounds) ID

MXW06-Q:MXW06-Q

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

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 Brassica napus non-fluorescent chlorophyll catabolite 3 (FDB020756)

Structure for FDB020756 (Brassica napus non-fluorescent chlorophyll catabolite 3)