ContaminantDB: Scutigeral

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:11:38 UTC

Update Date

2016-11-09 01:17:45 UTC

Accession Number

CHEM023630

Identification

Common Name

Scutigeral

Class

Small Molecule

Description

Scutigeral is found in mushrooms. Scutigeral is a constituent of Albatrellus ovinus

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Formyl-3-hydroxyneogrifolin	HMDB
2,3,4-Trihydroxy-6-methyl-5-(3,7,11-trimethyl-2,6,10-dodecatrienyl)benzaldehyde	HMDB
Scutigeral	MeSH

Chemical Formula

C₂₃H₃₂O₄

Average Molecular Mass

372.498 g/mol

Monoisotopic Mass

372.230 g/mol

CAS Registry Number

65195-50-8

IUPAC Name

2,3,4-trihydroxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzaldehyde

Traditional Name

2,3,4-trihydroxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzaldehyde

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(C)C(C=O)=C(O)C(O)=C1O

InChI Identifier

InChI=1S/C23H32O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-18(5)20(14-24)22(26)23(27)21(19)25/h8,10,12,14,25-27H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+

InChI Key

XQTQSUUULVXJPG-JTCWOHKRSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Farsesane sesquiterpenoid
Benzenetriol
Pyrogallol derivative
Hydroxybenzaldehyde
Benzaldehyde
Benzoyl
M-cresol
P-cresol
Phenol
Toluene
Aryl-aldehyde
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Polyol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aldehyde
Organic oxygen compound
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	0.0067 g/L	ALOGPS
logP	5.43	ALOGPS
logP	6.99	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	7.54	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	115.47 m³·mol⁻¹	ChemAxon
Polarizability	43.2 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	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	splash10-052r-5987000000-d1b25cf27cc62499f7ba	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-00di-2200190000-ba3614291279f8d2b38a	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	splash10-00di-0319000000-5e902eb480e350b03512	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0awc-1912000000-0ceefa66c20cf6741338	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9851000000-8baf52c3b528c311c4ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0009000000-f284b2c736278f0ad47e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0009000000-3e283b88b207b83210dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-7977000000-2d8771ab118a64a61224	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-2529000000-74422bbdd85cec4ebcbf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001r-4946000000-d8cea8d4d06254cc129e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05ur-5900000000-7a4871bcd46bc13f9f85	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0009000000-7821d317d0c3d377d735	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0419000000-1348a7a81a0316cd324d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00bi-0493000000-1dd1238d4a90951d06bb	Spectrum