ContaminantDB: 7-Hydroxycostol

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:50:26 UTC

Update Date

2016-11-09 01:18:47 UTC

Accession Number

CHEM028981

Identification

Common Name

7-Hydroxycostol

Class

Small Molecule

Description

7-Hydroxycostol is found in potato. Phytoalexin from Ipomoea batatas (sweet potato) infected with Ceratocystis fimbriat

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
(+)-7-Hydroxycostol	HMDB
Petrovin b	HMDB
[2S-(2alpha,4Abeta,8aalpha)]-decahydro-2-hydroxy-4a-methyl-b,8-bis(methylene)-2-naphthaleneethanol	HMDB

Chemical Formula

C₁₅H₂₄O₂

Average Molecular Mass

236.350 g/mol

Monoisotopic Mass

236.178 g/mol

CAS Registry Number

86703-05-1

IUPAC Name

2-(3-hydroxyprop-1-en-2-yl)-4a-methyl-8-methylidene-decahydronaphthalen-2-ol

Traditional Name

2-(3-hydroxyprop-1-en-2-yl)-4a-methyl-8-methylidene-hexahydro-1H-naphthalen-2-ol

SMILES

CC12CCCC(=C)C1CC(O)(CC2)C(=C)CO

InChI Identifier

InChI=1S/C15H24O2/c1-11-5-4-6-14(3)7-8-15(17,9-13(11)14)12(2)10-16/h13,16-17H,1-2,4-10H2,3H3

InChI Key

SDWGOFYIBUYAQT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids

Alternative Parents

Substituents

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
Tertiary alcohol
Cyclic alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	0.34 g/L	ALOGPS
logP	2.34	ALOGPS
logP	2.14	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	14.1	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	69.68 m³·mol⁻¹	ChemAxon
Polarizability	27.37 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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	splash10-05fr-0930000000-8219d28e26535652b3b0	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0gk9-5948000000-ba0a3f06f559176c7583	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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	splash10-014r-0190000000-67dc7ffd131f3a2a3567	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gbi-4790000000-9af9f20b9c29496fa806	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014s-5910000000-c2ec0cdd0d4ea81bc3ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-216612f130c607469736	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052r-2490000000-f4d54a1f601763b76d29	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0550-2940000000-1e54f3f56cffab679f04	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-0290000000-53537ed46f7cf1d999a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-1910000000-b2b4989c2e6ea92c0b49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-5900000000-ae3ea06faa4d2be6b37b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-c0031dc201eac6b6350a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0090000000-620f75675ed469a64c0e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05nr-6890000000-57aeade177dc6979c0e6	Spectrum