Showing Compound Mahanimbinol (FDB020852)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:18 UTC

Update date

2019-11-26 03:19:33 UTC

Primary ID

FDB020852

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Mahanimbinol

Description

Mahanimbinol belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Mahanimbinol has been detected, but not quantified in, herbs and spices. This could make mahanimbinol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Mahanimbinol.

CAS Number

77156-13-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.00034 g/L	ALOGPS
logP	6.89	ALOGPS
logP	6.69	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	8.85	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	36.02 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	108.54 m³·mol⁻¹	ChemAxon
Polarizability	39.48 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C23H27NO

IUPAC name

1-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-3-methyl-9H-carbazol-2-ol

InChI Identifier

InChI=1S/C23H27NO/c1-15(2)8-7-9-16(3)12-13-19-22-20(14-17(4)23(19)25)18-10-5-6-11-21(18)24-22/h5-6,8,10-12,14,24-25H,7,9,13H2,1-4H3/b16-12-

InChI Key

JSSIAXXILAGJKE-VBKFSLOCSA-N

Isomeric SMILES

CC(C)=CCC\C(C)=C/CC1=C2NC3=CC=CC=C3C2=CC(C)=C1O

Average Molecular Weight

333.4666

Monoisotopic Molecular Weight

333.209264491

Classification

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Aromatic monoterpenoid
Monoterpenoid
Hydroxyindole
Indole
Benzenoid
Heteroaromatic compound
Pyrrole
Azacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxygen 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 82.84%; H 8.16%; N 4.20%; O 4.80%	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	Mahanimbinol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014i-8293000000-ee618ef47bd9ff99ba23	Spectrum
Predicted GC-MS	Mahanimbinol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-006x-5119000000-1c7ffd085f656a9bad21	Spectrum
Predicted GC-MS	Mahanimbinol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Mahanimbinol, 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	splash10-001i-0149000000-a3ed30ac0c0e8fa7554e	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-097i-6692000000-e3c0d5d95223595f1af1	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ldi-9210000000-0952f6724627eeaa09ed	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0009000000-a47541674a6905434eb0	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0009000000-937d86e38d37d6130b7e	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ktb-0923000000-987e79ae49097901d275	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0009000000-31218f01f8f5afd00f20	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001l-3093000000-52b73ed0d522c66aea39	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bt9-6390000000-04c7f92e42f66e3d34e5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0009000000-0747f0d99ffa085d09ea	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0109000000-0edc34bc945fd19baee8	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0cdj-2390000000-dafdbf2455b54ac658d6	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

30777527

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5353739

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40992

CRC / DFC (Dictionary of Food Compounds) ID

NDF93-I:NDF93-I

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 Mahanimbinol (FDB020852)

Structure for FDB020852 (Mahanimbinol)