ContaminantDB: 3-Benzoyloxy-6-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 23:32:18 UTC

Update Date

2016-11-09 01:18:24 UTC

Accession Number

CHEM027157

Identification

Common Name

3-Benzoyloxy-6-oxo-12-ursen-28-oic acid

Class

Small Molecule

Description

3-Benzoyloxy-6-oxo-12-ursen-28-oic acid is found in fruits. 3-Benzoyloxy-6-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-6-oxo-12-ursen-28-Oate	Generator
10-(Benzoyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-8-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

205699-24-7

IUPAC Name

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

SMILES

CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC(=O)C6=CC=CC=C6)C(C)(C)C5C(=O)CC34C)C2C1C)C(O)=O

InChI Identifier

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

InChI Key

WTRSURIFLHBSLZ-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
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Benzenoid
Ketone
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxide
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	0.00034 g/L	ALOGPS
logP	7	ALOGPS
logP	8.15	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	4.58	ChemAxon
pKa (Strongest Basic)	-6.8	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	164.19 m³·mol⁻¹	ChemAxon
Polarizability	65.66 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-3332490000-f818e3bdee0f346e1def	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-053r-3311139000-fd15186dee49d113569d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("3-Benzoyloxy-6-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 (TMS_1_3) - 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_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-0200290000-7b7f379cf4a5a6859f76	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0700890000-19123781290785308435	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-4904420000-b7910b42eceddccc5174	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000190000-a689cec1b2034d583aeb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00b9-2300390000-638ad7c5e588f812550e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fi0-6600910000-c3dbb891efd9c4032fd8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0pdi-0100960000-2b127473e7d274384f7c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0222940000-29691def6c7f505b313e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fki-3953100000-afe508597e46c461d43c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000090000-09460550243255eea2c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-2200190000-299b45995bc2c7fb5474	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00b9-8300090000-f964da7e2aa5ae484cbf	Spectrum