ContaminantDB: Methyl 3b-hydroxy-13(18)-oleanen-28-oate

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:59:29 UTC

Update Date

2016-11-09 01:18:50 UTC

Accession Number

CHEM029184

Identification

Common Name

Methyl 3b-hydroxy-13(18)-oleanen-28-oate

Class

Small Molecule

Description

Methyl 3b-hydroxy-13(18)-oleanen-28-oate is found in fruits. Methyl 3b-hydroxy-13(18)-oleanen-28-oate is isolated from leaves of Olea europaea (olive).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methyl 3b-hydroxy-13(18)-oleanen-28-Oic acid	Generator
Methyl 10-(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14-icosahydropicene-4a-carboxylic acid	HMDB

Chemical Formula

C₃₃H₅₂O₄

Average Molecular Mass

512.764 g/mol

Monoisotopic Mass

512.387 g/mol

CAS Registry Number

Not Available

IUPAC Name

methyl 10-(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14-icosahydropicene-4a-carboxylate

Traditional Name

methyl 10-(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14-tetradecahydropicene-4a-carboxylate

SMILES

COC(=O)C12CCC(C)(C)CC1=C1CCC3C4(C)CCC(OC(C)=O)C(C)(C)C4CCC3(C)C1(C)CC2

InChI Identifier

InChI=1S/C33H52O4/c1-21(34)37-26-13-14-30(6)24(29(26,4)5)12-15-32(8)25(30)11-10-22-23-20-28(2,3)16-18-33(23,27(35)36-9)19-17-31(22,32)7/h24-26H,10-20H2,1-9H3

InChI Key

VNBZCSKDIGCTNO-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
Dicarboxylic acid or derivatives
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	0.00026 g/L	ALOGPS
logP	6.65	ALOGPS
logP	7.14	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	147.28 m³·mol⁻¹	ChemAxon
Polarizability	61.66 Å³	ChemAxon
Number of Rings	5	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	splash10-0uea-1023900000-13e98b55457002f4df4a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03k9-0000950000-d8ca87b229ecba3480c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0002900000-d8892f6b9a2542361933	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pc3-1027900000-00141b102f4020df5414	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1000890000-7211dcf08c32938dfd9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-07vi-2000920000-f8ce0eef864b46d7c2b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pbi-4000900000-ec194eca2ba0921dab07	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bt9-9000080000-d29e0de5f0a0f352fc35	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000010000-0623f43303b8d8e18342	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-1000290000-a5582572b616a82b2708	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ikc-0009870000-5cfa9aa59a584c55a796	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0hft-0529210000-522a340417b199385782	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uka-0955200000-4139652eb1b3b7557693	Spectrum