ContaminantDB: Acrimarine I

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 04:16:59 UTC

Update Date

2016-11-09 01:20:57 UTC

Accession Number

CHEM033592

Identification

Common Name

Acrimarine I

Class

Small Molecule

Description

Acrimarine I is found in citrus. Acrimarine I is an alkaloid from roots of Yalaha.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(4-oxo-4-Phenylbutyl)-1-indanone	HMDB

Chemical Formula

C₃₄H₃₁NO₇

Average Molecular Mass

565.612 g/mol

Monoisotopic Mass

565.210 g/mol

CAS Registry Number

147395-89-9

IUPAC Name

6,11-dihydroxy-12-[1-(7-methoxy-2-oxo-2H-chromen-6-yl)-3-methylbut-2-en-1-yl]-2,2,5-trimethyl-5,10-dihydro-2H-1-oxa-5-azatetraphen-10-one

Traditional Name

6,11-dihydroxy-12-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-en-1-yl]-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one

SMILES

COC1=C(C=C2C=CC(=O)OC2=C1)C(C=C(C)C)C1=C(O)C2=C(N(C)C3=C(C=CC=C3O)C2=O)C2=C1OC(C)(C)C=C2

InChI Identifier

InChI=1S/C34H31NO7/c1-17(2)14-22(21-15-18-10-11-26(37)41-24(18)16-25(21)40-6)27-32(39)28-30(20-12-13-34(3,4)42-33(20)27)35(5)29-19(31(28)38)8-7-9-23(29)36/h7-16,22,36,39H,1-6H3

InChI Key

GSUYTELQWICLMF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Acridones

Alternative Parents

Substituents

Acridone
Chromenopyridine
2,2-dimethyl-1-benzopyran
Coumarin
Dihydroquinolone
8-hydroxyquinoline
Benzopyran
Dihydroquinoline
1-benzopyran
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Pyridine
Pyran
Benzenoid
Vinylogous amide
Vinylogous acid
Heteroaromatic compound
Lactone
Azacycle
Ether
Oxacycle
Organic oxide
Organic oxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organooxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0016 g/L	ALOGPS
logP	5.52	ALOGPS
logP	6.87	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	9.1	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	105.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	163.15 m³·mol⁻¹	ChemAxon
Polarizability	60.66 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udu-1011090000-68781250e6342d838c68	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-3040249000-0441578e82848c7ba945	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Acrimarine I,1TMS,#1" TMS) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000090000-c109c46f1ec50a9f2b8a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0avj-2000190000-080b074d4e9ca7d721e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0api-6004970000-f1ee0847587942bcd4bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000090000-0a6f54a90087f2d3b957	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0229-0103090000-6966811856c705da496e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00aj-2514890000-603c207997643146a21a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0203090000-c6bfec69f2d1e9fa44e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00xr-0102090000-53b1df7fca22da2932bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-008j-0416090000-cc3c50cc19c471463459	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0001090000-d0c864898870d60a45e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03k9-0105090000-2b86be63c9ef0a647b19	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05ai-0925180000-3e41662dc59e9159cafc	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0040387

FooDB ID

FDB020119

Phenol Explorer ID

Not Available

KNApSAcK ID

C00052075

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

35014941

ChEBI ID

Not Available

PubChem Compound ID

102145465

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Acrimarine I (CHEM033592)

Structure for CHEM033592: Acrimarine I