ContaminantDB: Ganoderic acid Mg

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:27:57 UTC

Update Date

2016-11-09 01:18:57 UTC

Accession Number

CHEM029853

Identification

Common Name

Ganoderic acid Mg

Class

Small Molecule

Description

Metabolite Ganoderma lucidum (reishi). Ganoderic acid Mg is found in mushrooms.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ganoderate MG	Generator
3a,22-Diacetoxy-15a-hydroxy-7a-methoxylanosta-8,24E-dien-26-Oic acid	HMDB
3alpha,22-Diacetoxy-15alpha-hydroxy-7alpha-methoxy-5alpha-lanosta-8,24E-dien-26-Oic acid	HMDB
(2E)-5-(Acetyloxy)-6-[5-(acetyloxy)-12-hydroxy-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₅H₅₄O₈

Average Molecular Mass

602.799 g/mol

Monoisotopic Mass

602.382 g/mol

CAS Registry Number

110042-11-0

IUPAC Name

(2E)-5-(acetyloxy)-6-[5-(acetyloxy)-12-hydroxy-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

Traditional Name

(2E)-5-(acetyloxy)-6-[5-(acetyloxy)-12-hydroxy-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

SMILES

COC1CC2C(C)(C)C(CCC2(C)C2=C1C1(C)C(O)CC(C(C)C(C\C=C(/C)C(O)=O)OC(C)=O)C1(C)CC2)OC(C)=O

InChI Identifier

InChI=1S/C35H54O8/c1-19(31(39)40)11-12-25(42-21(3)36)20(2)24-17-28(38)35(9)30-23(13-16-34(24,35)8)33(7)15-14-29(43-22(4)37)32(5,6)27(33)18-26(30)41-10/h11,20,24-29,38H,12-18H2,1-10H3,(H,39,40)/b19-11+

InChI Key

SSISLAMFCZQHEH-YBFXNURJSA-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

Not Available

Substituents

Not Available

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	0.0013 g/L	ALOGPS
logP	5.55	ALOGPS
logP	4.65	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	4.42	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	163.94 m³·mol⁻¹	ChemAxon
Polarizability	69.23 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	splash10-0f6x-1001390000-6a5e5cd5b08067bfe700	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0cmi-3000339000-f36e629722e1fcca82d1	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Ganoderic acid Mg,1TMS,#1" TMS) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0gw3-0000091000-d652a133c85529c89b26	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01rf-0000190000-1c401d0397d7985c8874	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03xs-0100690000-2cf6a2739435c4b07b1f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zfu-1000094000-f41a9412e9ec6f7d50c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-1000090000-87086edbadcb18013e4d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05mo-4000190000-5112d55a61109d6aa428	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0200930000-7cf771fe22cf0b7f10d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01tj-0500690000-bdafbf16ce0d80700990	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ik9-4901000000-88e8eb32dbea87e62b5a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000101000-59f8d0035a5fa82c2652	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000143000-ed365765759267321676	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-9700010000-a4e63aad65e7ea259c39	Spectrum