ContaminantDB: Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:59:06 UTC

Update Date

2016-11-09 01:18:50 UTC

Accession Number

CHEM029174

Identification

Common Name

Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate

Class

Small Molecule

Description

Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate is found in herbs and spices. Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate is isolated from Glycyrrhiza uralensis (Chinese licorice) and Glycyrrhiza glabra (licorice).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-Oic acid	Generator
Methyl 10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b-octadecahydropicene-2-carboxylic acid	HMDB

Chemical Formula

C₃₁H₄₈O₄

Average Molecular Mass

484.710 g/mol

Monoisotopic Mass

484.355 g/mol

CAS Registry Number

98063-17-3

IUPAC Name

methyl 10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b-octadecahydropicene-2-carboxylate

Traditional Name

methyl 10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b-dodecahydropicene-2-carboxylate

SMILES

COC(=O)C1(C)CCC2(C)CCC3(C)C(C=CC4C5(C)CCC(O)C(C)(CO)C5CCC34C)=C2C1

InChI Identifier

InChI=1S/C31H48O4/c1-26-14-15-27(2,25(34)35-7)18-21(26)20-8-9-23-28(3)12-11-24(33)29(4,19-32)22(28)10-13-31(23,6)30(20,5)17-16-26/h8-9,22-24,32-33H,10-19H2,1-7H3

InChI Key

YAXQAGGRDUKRGH-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
Steroid
Cyclic alcohol
Methyl ester
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
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	0.0018 g/L	ALOGPS
logP	5.59	ALOGPS
logP	5.05	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	14.49	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	141.02 m³·mol⁻¹	ChemAxon
Polarizability	57.3 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	1	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	splash10-066r-0005900000-1b6311b01f4400f20110	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-03di-1001049000-191b2e3c0a005fcc0939	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	splash10-014r-0000900000-ffe62f32abf3ec80c87a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014s-0001900000-3ea29a66a47b117e845b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ap0-1136900000-60b34f0096eb2d99418d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000900000-5f2b965687b0b88bc3fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uyr-0000900000-bd452fcb99e6a7f1c5a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-007c-1001900000-92f9d85cdee2cdba20bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-0000900000-271286a14c8d12250e6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0114900000-b20abd8195cc8d2940e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-2923100000-38ed9588eb9b1a2cdabe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000900000-00e3c5ea66f1dd5bb8ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0000900000-cb328836abd3578ea0d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0000900000-e6e5c2e1185c05bacad5	Spectrum