ContaminantDB: Heliocide H1

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:00:45 UTC

Update Date

2016-11-09 01:18:50 UTC

Accession Number

CHEM029210

Identification

Common Name

Heliocide H1

Class

Small Molecule

Description

Heliocide H1 is found in cottonseed. Heliocide H1 is a constituent of Gossypium hirsutum (cotton).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₅H₃₀O₅

Average Molecular Mass

410.503 g/mol

Monoisotopic Mass

410.209 g/mol

CAS Registry Number

65024-84-2

IUPAC Name

2,3-dihydroxy-7,10a-dimethyl-8-(3-methylbut-2-en-1-yl)-9,10-dioxo-4-(propan-2-yl)-5,8,8a,9,10,10a-hexahydroanthracene-1-carbaldehyde

Traditional Name

2,3-dihydroxy-4-isopropyl-7,10a-dimethyl-8-(3-methylbut-2-en-1-yl)-9,10-dioxo-8,8a-dihydro-5H-anthracene-1-carbaldehyde

SMILES

CC(C)C1=C2C(=O)C3(C)CC=C(C)C(CC=C(C)C)C3C(=O)C2=C(C=O)C(O)=C1O

InChI Identifier

InChI=1S/C25H30O5/c1-12(2)7-8-15-14(5)9-10-25(6)20(15)22(28)18-16(11-26)21(27)23(29)17(13(3)4)19(18)24(25)30/h7,9,11,13,15,20,27,29H,8,10H2,1-6H3

InChI Key

FMJIKKXSIVRJGO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Hydroxyanthraquinones

Alternative Parents

Substituents

Hydroxyanthraquinone
Cadinane sesquiterpenoid
Sesquiterpenoid
Tetralin
Quinone
Aryl alkyl ketone
Aryl ketone
Aryl-aldehyde
Vinylogous acid
Ketone
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aldehyde
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	0.015 g/L	ALOGPS
logP	4.22	ALOGPS
logP	5.59	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	6.6	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	120.05 m³·mol⁻¹	ChemAxon
Polarizability	45.54 Å³	ChemAxon
Number of Rings	3	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	splash10-0002-3129000000-59406d8c730ce869282a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-000l-4010290000-cc444f43e68ce441181d	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	splash10-03di-0109700000-f71c274f83aeb917f267	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1397100000-9ca47bd72905a523f569	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ue9-9405000000-d50eff1015ce118f9b70	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0001900000-5e6b98ad30a9308646ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0115900000-c0eecaf14420d8152d9b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-7259000000-6ae49763cbf1eeee55b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-08fr-0009800000-e83a4cb3a00e69140475	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02tc-0129200000-2f84e86246616c62895d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0knc-7659000000-0b98c33674337f233607	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000900000-db39b11405f8785914dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0005900000-c33194a6832bfbd0f81e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-2029200000-e505756f52ff51c0a57c	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

HMDB0035297

FooDB ID

FDB013964

Phenol Explorer ID

Not Available

KNApSAcK ID

C00000499

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

35013896

ChEBI ID

176025

PubChem Compound ID

25201307

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.

Heliocide H1 (CHEM029210)

Structure for CHEM029210: Heliocide H1