ContaminantDB: Ganolucidic acid C

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:51:54 UTC

Update Date

2016-11-09 01:20:49 UTC

Accession Number

CHEM033011

Identification

Common Name

Ganolucidic acid C

Class

Small Molecule

Description

Ganolucidic acid C is found in mushrooms. Ganolucidic acid C is a metabolite of Ganoderma lucidum (reishi).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ganolucidate C	Generator
3beta,15alpha,29-Trihydroxy-11,23-dioxo-5alpha-lanost-8-en-26-Oic acid	HMDB
6-[5,12-Dihydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoate	Generator

Chemical Formula

C₃₀H₄₆O₇

Average Molecular Mass

518.682 g/mol

Monoisotopic Mass

518.324 g/mol

CAS Registry Number

100440-27-5

IUPAC Name

6-[5,12-dihydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

Traditional Name

6-[5,12-dihydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

SMILES

CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(CO)C1CC3

InChI Identifier

InChI=1S/C30H46O7/c1-16(11-18(32)12-17(2)26(36)37)20-13-24(35)30(6)19-7-8-22-27(3,10-9-23(34)28(22,4)15-31)25(19)21(33)14-29(20,30)5/h16-17,20,22-24,31,34-35H,7-15H2,1-6H3,(H,36,37)

InChI Key

FMQZBQQCIZBLHW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
23-oxosteroid
Bile acid, alcohol, or derivatives
Steroid acid
3-hydroxysteroid
Oxosteroid
11-oxosteroid
15-hydroxysteroid
Hydroxysteroid
Steroid
Medium-chain keto acid
Gamma-keto acid
Cyclohexenone
Keto acid
Cyclic alcohol
Secondary alcohol
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
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	0.01 g/L	ALOGPS
logP	3.17	ALOGPS
logP	2.69	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.35	ChemAxon
pKa (Strongest Basic)	-0.44	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.13 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	140.01 m³·mol⁻¹	ChemAxon
Polarizability	57.96 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f79-2014920000-474e0358c73c05d48670	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0002-3100249000-2e6d40a011a61008dc0f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ue9-1000970000-72e002f8f7e7513e26aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-1001910000-6ad36dd3c568ca1a4d91	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4u-6204900000-52d66f47331b85867d1c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014j-0000970000-e965796db6abfac96bfa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0601-4100910000-5949e47c481c88a8715c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-7001900000-3aa7011d31ecb410dd12	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00sc-1209430000-e652ada588b7807ef34e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01x9-4609500000-40bb8e074bc0e672e04f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-059f-9426200000-447bc796f0ba70922d5e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000290000-17dce83f6f5543d6967f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0079-2006910000-60443c4c739be711fe0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-07ra-4008900000-b284abb624448413234a	Spectrum