ContaminantDB: Camelliagenin A

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:32:12 UTC

Update Date

2016-11-09 01:18:43 UTC

Accession Number

CHEM028556

Identification

Common Name

Camelliagenin A

Class

Small Molecule

Description

Camelliagenin A is found in fats and oils. Sapogenin from the seeds of Camellia japonic

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3beta,16alpha,22alpha)-Olean-12-ene-3,16,22,28-tetrol	HMDB
Barrigenol a2	HMDB
Camelliasapogenol I	HMDB
Dihydropriverogenin a	HMDB
Proschiwalligenin pa2	HMDB
Theasapogenin I	HMDB
Theasapogenol D	HMDB
Chichipegenin	MeSH

Chemical Formula

C₃₀H₅₀O₄

Average Molecular Mass

474.716 g/mol

Monoisotopic Mass

474.371 g/mol

CAS Registry Number

53227-91-1

IUPAC Name

8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-3,8,9-triol

Traditional Name

8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8,9-triol

SMILES

CC1(C)CC(O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1

InChI Identifier

InChI=1S/C30H50O4/c1-25(2)14-19-18-8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-28(21,6)29(18,7)16-24(34)30(19,17-31)23(33)15-25/h8,19-24,31-34H,9-17H2,1-7H3

InChI Key

CTNHZEZBBGIUJB-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
Cyclic alcohol
Secondary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	0.014 g/L	ALOGPS
logP	4.71	ALOGPS
logP	3.66	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	14.14	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	136.71 m³·mol⁻¹	ChemAxon
Polarizability	56.69 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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	splash10-0adl-0002900000-2236bbe597909e464759	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-004i-1000029000-ef6c669427539e8b404f	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Camelliagenin A,3TMS,#1" TMS) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-0000900000-a55eebc73dbb73635601	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-0001900000-95fa71ae4695bfa5beb1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05n0-3288900000-d78c5a02167d55d906a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05fr-0000900000-64ca662493e75733d0a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05dl-0000900000-12af3fa26e903bb9e147	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-1000900000-f2965647751c47ef9904	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-0000900000-271191de7de88cb93252	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a70-1404900000-adaabc4b95ebd74d4fe7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052r-0902000000-e58be4f2a25ebaa0b706	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-e0c475e06206a301721d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0000900000-0de819bfdc3e403c7ac1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00bc-0001900000-a4ede70ab2b3786fbeea	Spectrum