Showing Compound Mammea B/AB (FDB002719)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:29 UTC

Update date

2020-02-24 19:10:36 UTC

Primary ID

FDB002719

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Mammea B/AB

Description

Mammea B/AB belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. Mammea B/AB has been detected, but not quantified in, fruits and mammee apples (Mammea americana). This could make mammea b/ab a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Mammea B/AB.

CAS Number

30390-12-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
5,7-Dihydroxy-8-(3-methyl-2-butenyl)-6-(2-methyl-1-oxobutyl)-4-propyl-2H-1-benzopyran-2-one, 9ci	HMDB
5,7-Dihydroxy-8-(3-methyl-2-butenyl)-6-(2-methyl-1-oxobutyl)-4-propyl-2H-1-benzopyran-2-one, 9CI	db_source
5,7-Dihydroxy-8-(3-methyl-2-butenyl)-6-(2-methylbutryl)-4-propylcoumarin, 8ci	HMDB
5,7-Dihydroxy-8-(3-methyl-2-butenyl)-6-(2-methylbutryl)-4-propylcoumarin, 8CI	db_source
5,7-Dihydroxy-8-(3-methylbut-2-enyl)-6-(2-methylbutyryl)-4-phenylcoumarin	HMDB
MAB 2	HMDB

Showing 1 to 6 of 6 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.013 g/L	ALOGPS
logP	4.43	ALOGPS
logP	6.64	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	8.04	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	107.44 m³·mol⁻¹	ChemAxon
Polarizability	41.88 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C22H28O5

IUPAC name

5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-6-(2-methylbutanoyl)-4-propyl-2H-chromen-2-one

InChI Identifier

InChI=1S/C22H28O5/c1-6-8-14-11-16(23)27-22-15(10-9-12(3)4)20(25)18(21(26)17(14)22)19(24)13(5)7-2/h9,11,13,25-26H,6-8,10H2,1-5H3

InChI Key

PQMOXTJVIYEOQL-UHFFFAOYSA-N

Isomeric SMILES

CCCC1=CC(=O)OC2=C(CC=C(C)C)C(O)=C(C(=O)C(C)CC)C(O)=C12

Average Molecular Weight

372.4547

Monoisotopic Molecular Weight

372.193674006

Classification

Description

Belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Hydroxycoumarins

Direct Parent

7-hydroxycoumarins

Alternative Parents

Substituents

7-hydroxycoumarin
Butyrophenone
Benzopyran
1-benzopyran
Aryl alkyl ketone
Aryl ketone
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Ketone
Lactone
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Plant

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 70.95%; H 7.58%; O 21.48%	DFC
Melting Point	Mp 115-116°	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	Mammea B/AB, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0aou-3029000000-cff72964d973d7cf53ef	Spectrum
Predicted GC-MS	Mammea B/AB, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0udi-6402980000-bdec0fed72236edb5e2b	Spectrum
Predicted GC-MS	Mammea B/AB, non-derivatized, 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	splash10-00di-1009000000-a0211f254ddc2f4d1210	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-066r-6029000000-82bc546c4caf3ece9c42	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ap3-9031000000-f6a56c525d671d125333	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0019000000-5bfec848d00117098f92	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-3095000000-f72bd333a4f46beec0bd	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05to-6191000000-a95ec9574b2acab8c284	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0009000000-72fda94fca4621f8ea51	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0009000000-af30b0377e5d5eef9ef1	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052b-3193000000-cd8145d585690eb204ae	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0009000000-8b1d1af79f7afb82fefe	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0019000000-0466e3db7adb7aeb3b1d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fbc-1097000000-1c379ad1e4ab2007efdf	2021-09-23	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

HMDB30782

CRC / DFC (Dictionary of Food Compounds) ID

CNF77-H:CNF77-H

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00010219

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

— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.

Showing Compound Mammea B/AB (FDB002719)

Structure for FDB002719 (Mammea B/AB)