ContaminantDB: Lucidone A

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:21:56 UTC

Update Date

2016-11-09 01:18:56 UTC

Accession Number

CHEM029720

Identification

Common Name

Lucidone A

Class

Small Molecule

Description

Lucidone A is found in mushrooms. Lucidone 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
3b,7b-Dihydroxy-22,23,24,25,26,27-hexanorlanost-8-ene-11,15,20-trione	HMDB
3b,7b-Dihydroxy-4,4,14-trimethyl-5a-pregn-8-ene-11,15,20-trione, 9ci	HMDB
Acacia senegal, ext.	HMDB

Chemical Formula

C₂₄H₃₄O₅

Average Molecular Mass

402.524 g/mol

Monoisotopic Mass

402.241 g/mol

CAS Registry Number

97653-92-4

IUPAC Name

14-acetyl-5,9-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-12,17-dione

Traditional Name

14-acetyl-5,9-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-12,17-dione

SMILES

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

InChI Identifier

InChI=1S/C24H34O5/c1-12(25)13-9-18(29)24(6)20-14(26)10-16-21(2,3)17(28)7-8-22(16,4)19(20)15(27)11-23(13,24)5/h13-14,16-17,26,28H,7-11H2,1-6H3

InChI Key

NKQOQQOOZLPVEV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 20-oxosteroids. These are steroid derivatives carrying a C=O group at the 20-position of the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

20-oxosteroids

Alternative Parents

Substituents

20-oxosteroid
3-hydroxysteroid
Hydroxysteroid
7-hydroxysteroid
11-oxosteroid
Cyclohexenone
Cyclic alcohol
Ketone
Secondary alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
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	0.078 g/L	ALOGPS
logP	2.69	ALOGPS
logP	2.02	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	14.51	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	109.74 m³·mol⁻¹	ChemAxon
Polarizability	43.77 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-0a5i-0009000000-e0e93b21b2b7ec7905a0	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-001i-4001390000-01e3211a3ec788b092c7	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-0009100000-939cbaabad7eb2b418ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gbi-0109000000-5b21dfcc3398730cea77	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0673-2019000000-f94ee11801a29b93eae1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0006900000-67384a525c8ab8e4496e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ue9-1009500000-24b998a45005b43937d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0k9i-3309000000-ff9ac59f345b7b898312	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f76-3009400000-cd03dd2f64ecf4457652	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-3019000000-31a5010e1ad03d138370	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ktr-2469000000-6aae30f9250a578ee5e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0002900000-2ad3a183846230e1fce9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0008900000-2e405cca816326adf1f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zfu-2009100000-097eb44ae32b5c78f2e2	Spectrum