ContaminantDB: Ganodermic acid P2

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:00:33 UTC

Update Date

2016-11-09 01:18:50 UTC

Accession Number

CHEM029205

Identification

Common Name

Ganodermic acid P2

Class

Small Molecule

Description

Constituent of the cultured mycelium of Ganoderma lucidum (reishi). Ganoderic acid P is found in mushrooms.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ganodermate P2	Generator
15a,22S-Diacetoxy-3b-hydroxylanosta-7,9(11),24E-trien-26-Oic acid	HMDB
(2E)-5-(Acetyloxy)-6-[12-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₄H₅₀O₇

Average Molecular Mass

570.757 g/mol

Monoisotopic Mass

570.356 g/mol

CAS Registry Number

112430-69-0

IUPAC Name

(2E)-5-(acetyloxy)-6-[12-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid

Traditional Name

(2E)-5-(acetyloxy)-6-[12-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid

SMILES

CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C

InChI Identifier

InChI=1S/C34H50O7/c1-19(30(38)39)10-12-26(40-21(3)35)20(2)25-18-29(41-22(4)36)34(9)24-11-13-27-31(5,6)28(37)15-16-32(27,7)23(24)14-17-33(25,34)8/h10-11,14,20,25-29,37H,12-13,15-18H2,1-9H3,(H,38,39)/b19-10+

InChI Key

KQKZINUOFUEGEI-VXLYETTFSA-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	6.3	ALOGPS
logP	4.88	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.45	ChemAxon
pKa (Strongest Basic)	-0.78	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	158.79 m³·mol⁻¹	ChemAxon
Polarizability	65.03 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	splash10-01qc-1031980000-9b65fa578a065a565e8e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0adi-1031093000-47dfde8ae90cb351fcbf	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Ganodermic acid P2,1TMS,#1" TMS) - 70eV, Positive	Not Available	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0wb9-0000190000-f3e8896f83e2ed229221	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03fu-0000970000-b9f5ec06ddcea798cfae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-015a-0321930000-54456687d7e124d60c28	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0690-1000090000-6d6684e4bd07edc12877	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6r-2000390000-0e221c28250cc4efc4e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053u-6001940000-45d736c3626cdd713b3b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03du-0301980000-2365cde713eeef98ccba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0100910000-480ab4a63b25603ce45d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0q2c-5609200000-23c77a6d35cff1818570	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000260000-afd61a067fd9d02e6fe5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000110000-ea0a542b139e05116155	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0adl-9700100000-d3b9543275c9618b1198	Spectrum