ContaminantDB: Curcumin III

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:48:42 UTC

Update Date

2016-11-09 01:20:49 UTC

Accession Number

CHEM032933

Identification

Common Name

Curcumin III

Class

Small Molecule

Description

Curcumin III is found in herbs and spices. Curcumin III is isolated from the rhizomes of Curcuma longa (turmeric).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,9-Bis(4-hydroxyphenyl)-2,7-nonadiene-4,6-dione	HMDB
1,9-Bis(4-hydroxyphenyl)-2,7-nonadiene-4,6-dione, 9ci	HMDB

Chemical Formula

C₂₁H₂₀O₄

Average Molecular Mass

336.381 g/mol

Monoisotopic Mass

336.136 g/mol

CAS Registry Number

91884-88-7

IUPAC Name

(2Z,7E)-1,9-bis(4-hydroxyphenyl)nona-2,7-diene-4,6-dione

Traditional Name

(2Z,7E)-1,9-bis(4-hydroxyphenyl)nona-2,7-diene-4,6-dione

SMILES

OC1=CC=C(C\C=C\C(=O)CC(=O)\C=C/CC2=CC=C(O)C=C2)C=C1

InChI Identifier

InChI=1S/C21H20O4/c22-18-11-7-16(8-12-18)3-1-5-20(24)15-21(25)6-2-4-17-9-13-19(23)14-10-17/h1-2,5-14,22-23H,3-4,15H2/b5-1-,6-2+

InChI Key

YIKBSQXTKGFYHB-SOSXVSKCSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-2-unsubstituted benzenoids

Direct Parent

1-hydroxy-2-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-2-unsubstituted benzenoid
1,3-diketone
1,3-dicarbonyl compound
Monocyclic benzene moiety
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.0045 g/L	ALOGPS
logP	4.25	ALOGPS
logP	5.16	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	9.03	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	100.09 m³·mol⁻¹	ChemAxon
Polarizability	36.9 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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	splash10-03di-0901000000-46afbb229a074ec5480f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0089-3390500000-b9fd817199630f03e159	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0319000000-fa3ff2d8965c2554fd14	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0909-0912000000-97a08a3366fbb5720301	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0api-2900000000-49fe63e61a49398c75e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0109000000-9edc4c9d1f96d4382b0b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0928000000-65713e2ca17a9fde241a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0563-2911000000-0ccc007e0933488fc907	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0129000000-d9e24632593fba2e18d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bt9-1943000000-f4a370b14434f13be2c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0awc-2921000000-c21e850d79e4a616b524	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0009000000-2f5e067d4a65f7719174	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0944000000-e5fe876c428e80b6a120	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0api-2940000000-2b54f400d24a221ead31	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

HMDB0039609

FooDB ID

FDB019236

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Bisdemethoxycurcumin

Chemspider ID

30777356

ChEBI ID

Not Available

PubChem Compound ID

131752689

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.

Curcumin III (CHEM032933)

Structure for CHEM032933: Curcumin III