Showing Compound Secodemethylclausenamide (FDB010947)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:23 UTC

Update date

2019-11-26 03:04:21 UTC

Primary ID

FDB010947

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Secodemethylclausenamide

Description

Secodemethylclausenamide belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Secodemethylclausenamide has been detected, but not quantified in, fruits. This could make secodemethylclausenamide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Secodemethylclausenamide.

CAS Number

140848-74-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.71 g/L	ALOGPS
logP	1.74	ALOGPS
logP	1.7	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	12.08	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.56 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	80.75 m³·mol⁻¹	ChemAxon
Polarizability	31.03 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C17H19NO3

IUPAC name

2,3-dihydroxy-3-phenyl-N-(2-phenylethyl)propanamide

InChI Identifier

InChI=1S/C17H19NO3/c19-15(14-9-5-2-6-10-14)16(20)17(21)18-12-11-13-7-3-1-4-8-13/h1-10,15-16,19-20H,11-12H2,(H,18,21)

InChI Key

BXCFCVVLKIBDIH-UHFFFAOYSA-N

Isomeric SMILES

OC(C(O)C1=CC=CC=C1)C(=O)NCCC1=CC=CC=C1

Average Molecular Weight

285.3377

Monoisotopic Molecular Weight

285.136493479

Classification

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Fatty amide
Fatty acyl
Monosaccharide
1,2-diol
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Aromatic alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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 71.56%; H 6.71%; N 4.91%; O 16.82%	DFC
Melting Point	Mp 151-152°	DFC
Optical Rotation	[a]28D +38 (c, 0.3 in MeOH)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Secodemethylclausenamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-3900000000-08ca3f2a67cfa5d72d9c	Spectrum
Predicted GC-MS	Secodemethylclausenamide, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-1901000000-cb220fd3e471672ec2e6	Spectrum
Predicted GC-MS	Secodemethylclausenamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Secodemethylclausenamide, 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-0920000000-04dfe3661f72382a118a	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kmi-0900000000-69af9f18e46c6a487b45	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-8900000000-ee6c6fa67536245119ae	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0980000000-26d6db76378c2d2f10c6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05br-2910000000-6fc24c927fba4d3842ed	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00b9-9600000000-c65bc226e0b31e89e085	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00lr-1390000000-23cb72c537729d975aa2	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05po-8930000000-92033dbb0d70b1f5ffa7	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9800000000-5ff643898dc93b8bf770	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0avr-0950000000-8ec1822945e7d8274f7b	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aor-3920000000-4624123302a6c7d12882	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6u-8900000000-cc25be3fbe165e69e7e3	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

70378439

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32961

CRC / DFC (Dictionary of Food Compounds) ID

BGM79-K:FWO16-Z

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 Secodemethylclausenamide (FDB010947)

Structure for FDB010947 (Secodemethylclausenamide)