ContaminantDB: Ganolucidic acid B

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:18:06 UTC

Update Date

2016-11-09 01:18:55 UTC

Accession Number

CHEM029637

Identification

Common Name

Ganolucidic acid B

Class

Small Molecule

Description

Ganolucidic acid B is found in mushrooms. Ganolucidic acid B is a constituent of Ganoderma lucidum (reishi)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ganolucidate b	Generator
3,15-Dihydroxy-11,23-dioxolanost-8-en-26-Oic acid	HMDB
6-{5,12-dihydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methyl-4-oxoheptanoate	Generator

Chemical Formula

C₃₀H₄₆O₆

Average Molecular Mass

502.683 g/mol

Monoisotopic Mass

502.329 g/mol

CAS Registry Number

98683-75-1

IUPAC Name

6-{5,12-dihydroxy-2,6,6,11,15-pentamethyl-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-2,6,6,11,15-pentamethyl-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)(C)C1CC3

InChI Identifier

InChI=1S/C30H46O6/c1-16(12-18(31)13-17(2)26(35)36)20-14-24(34)30(7)19-8-9-22-27(3,4)23(33)10-11-28(22,5)25(19)21(32)15-29(20,30)6/h16-17,20,22-24,33-34H,8-15H2,1-7H3,(H,35,36)

InChI Key

YPYHGMCHNBTMDB-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
Oxosteroid
11-oxosteroid
3-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
Steroid
Medium-chain keto acid
Gamma-keto acid
Cyclohexenone
Keto acid
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
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	0.0056 g/L	ALOGPS
logP	4.14	ALOGPS
logP	3.97	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.35	ChemAxon
pKa (Strongest Basic)	-0.28	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	138.24 m³·mol⁻¹	ChemAxon
Polarizability	57.13 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	splash10-059i-2013900000-425f64b602f5602dcc7a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-001i-6120539000-32ba9c12e6224c1c7842	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-0001910000-e6d54ea50911007c3636	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-2002900000-abd111e92e7941ba4e28	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ku-9207700000-65a2cf8374f586c414cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000790000-8bd3e991a754a3a62185	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0kh0-6101920000-1a955b384c3c4ae67e0b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a5c-9002600000-b501e90493554300795a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000190000-201824a7cc674c84385a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05g0-2008920000-e57972a3ad2a78bb7c81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0600-6009500000-ef8f4dcc809e5197dc62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0l4r-0209310000-497443bf05927dfc635d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06ui-4609300000-d192fdbfa06da416ed67	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00xu-9626000000-85acf639cb45552481fb	Spectrum