ContaminantDB: 3-Benzoyloxy-11-oxo-12-ursen-28-oic acid

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

Record Information

Version

1.0

Creation Date

2016-05-25 23:34:09 UTC

Update Date

2016-11-09 01:18:25 UTC

Accession Number

CHEM027201

Identification

Common Name

3-Benzoyloxy-11-oxo-12-ursen-28-oic acid

Class

Small Molecule

Description

3-Benzoyloxy-11-oxo-12-ursen-28-oic acid is found in fruits. 3-Benzoyloxy-11-oxo-12-ursen-28-oic acid is a constituent of the famine food Momordica dioica.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Benzoyloxy-11-oxo-12-ursen-28-Oate	Generator
10-(Benzoyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	HMDB

Chemical Formula

C₃₇H₅₀O₅

Average Molecular Mass

574.790 g/mol

Monoisotopic Mass

574.366 g/mol

CAS Registry Number

205699-23-6

IUPAC Name

10-(benzoyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

10-(benzoyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,5,6,7,8,8a,10,11,12,12b,14b-tetradecahydropicene-4a-carboxylic acid

SMILES

CC1CCC2(CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(=O)C6=CC=CC=C6)C(C)(C)C5CCC34C)C2C1C)C(O)=O

InChI Identifier

InChI=1S/C37H50O5/c1-22-13-18-37(32(40)41)20-19-35(6)25(29(37)23(22)2)21-26(38)30-34(5)16-15-28(42-31(39)24-11-9-8-10-12-24)33(3,4)27(34)14-17-36(30,35)7/h8-12,21-23,27-30H,13-20H2,1-7H3,(H,40,41)

InChI Key

RGCBYGZECVEZKC-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
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Cyclohexenone
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Carboxylic acid ester
Ketone
Carboxylic acid
Carboxylic acid derivative
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	0.00029 g/L	ALOGPS
logP	6.58	ALOGPS
logP	8.51	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	4.58	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	164.16 m³·mol⁻¹	ChemAxon
Polarizability	66.64 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	0	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	splash10-0a4i-3445590000-6bb411538237032aef59	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-053r-4321239000-b87430e55b47cb92d7f1	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("3-Benzoyloxy-11-oxo-12-ursen-28-oic acid,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 (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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-0200290000-e2a2600445d3adddb041	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0710890000-3e34d2525764ba096457	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-2901320000-0695da4a1f78e3e3fe21	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000190000-4763c8bf068d432cf3c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00b9-2300390000-ce99d78af097565c8a5f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fi0-6700920000-72c52c948746bb9d8a99	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000920000-b41473122153e548d5ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0201940000-cd93e8dd8b519f0be617	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zfs-6922800000-4698e37ac7db26390feb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000090000-11dcc61852ea063a9fb1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-4300390000-01e0c70e40d59b599940	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00b9-9100070000-3f5e011338a3fdef9c32	Spectrum