ContaminantDB: Ganoderenic acid A

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:04:08 UTC

Update Date

2016-11-09 01:18:51 UTC

Accession Number

CHEM029289

Identification

Common Name

Ganoderenic acid A

Class

Small Molecule

Description

Ganoderenic acid A is found in mushrooms. Ganoderenic acid A 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
Ganoderenate a	Generator
7b,15a-Dihydroxy-3,11,23-trioxolanosta-8,20(22)e-dien-26-Oic acid	HMDB
(5Z)-6-{9,12-dihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methyl-4-oxohept-5-enoate	Generator
Ganoderenic acid a	MeSH

Chemical Formula

C₃₀H₄₂O₇

Average Molecular Mass

514.650 g/mol

Monoisotopic Mass

514.293 g/mol

CAS Registry Number

100665-40-5

IUPAC Name

(5Z)-6-{9,12-dihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methyl-4-oxohept-5-enoic acid

Traditional Name

(5Z)-6-{9,12-dihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methyl-4-oxohept-5-enoic acid

SMILES

CC(CC(=O)\C=C(\C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O)C(O)=O

InChI Identifier

InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16,18-19,21,23,32,35H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10-

InChI Key

OVUOUFPIPZJGME-GDNBJRDFSA-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
23-oxosteroid
Steroid acid
11-oxosteroid
3-oxosteroid
Oxosteroid
Hydroxysteroid
7-hydroxysteroid
15-hydroxysteroid
Steroid
Medium-chain keto acid
Gamma-keto acid
Branched fatty acid
Cyclohexenone
Methyl-branched fatty acid
Hydroxy fatty acid
Unsaturated fatty acid
Keto acid
Fatty acyl
Acryloyl-group
Cyclic alcohol
Enone
Alpha,beta-unsaturated ketone
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
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	0.013 g/L	ALOGPS
logP	3.58	ALOGPS
logP	3.26	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.32	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	128.97 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	139.76 m³·mol⁻¹	ChemAxon
Polarizability	56.53 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	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-007k-0123900000-0ec6ddd967654be90948	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0006-2210239000-554beee25e11afade298	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00mk-0001910000-bee3f5c95c62ff292aad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fba-1000900000-e93b2b1ce51d67b3222c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxu-6105900000-160b92924d67369ed265	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000790000-839a913a8674c7b756a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0h2b-5102920000-6144d9773f12456221b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kfw-8024900000-fa31f66314eed65cedbe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000590000-3f8a7602aecf3ab7ba3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0i09-0002930000-867c6b56914801bbb350	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fbi-1000900000-4bbcaa8e21f746ece8c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fvj-0203920000-0ec5ff64e92b3ba80682	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001l-7609110000-6a18ee96df22acbc51b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-07cl-9516000000-ef43275079a81e64a727	Spectrum