ContaminantDB: 21-Hydroxyisoglabrolide

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:51:50 UTC

Update Date

2016-11-09 01:20:49 UTC

Accession Number

CHEM033009

Identification

Common Name

21-Hydroxyisoglabrolide

Class

Small Molecule

Description

21-Hydroxyisoglabrolide is found in herbs and spices. 21-Hydroxyisoglabrolide is a constituent of Glycyrrhiza glabra (licorice).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,21-Dihydroxy-11-oxo-12-oleanen-29,18-olide	HMDB
6alpha-Methyl-11-oxo-progesterone	HMDB
6alpha-Methyl-11-oxoprogesterone	HMDB
6alpha-Methylpregn-4-ene-3,11,20-trione	HMDB
Pregn-4-ene-3,11,20-trione, 6-methyl-, (6alpha)- (9ci)	HMDB
Pregn-4-ene-3,11,20-trione, 6alpha-methyl- (8ci)	HMDB

Chemical Formula

C₃₀H₄₄O₅

Average Molecular Mass

484.667 g/mol

Monoisotopic Mass

484.319 g/mol

CAS Registry Number

18184-25-3

IUPAC Name

9,20-dihydroxy-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-2-ene-4,22-dione

Traditional Name

9,20-dihydroxy-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-2-ene-4,22-dione

SMILES

CC12CC3(OC1=O)C1=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC4(C)C1(C)CCC3(C)CC2O

InChI Identifier

InChI=1S/C30H44O5/c1-24(2)18-8-11-29(7)22(26(18,4)10-9-20(24)32)17(31)14-19-28(29,6)13-12-25(3)15-21(33)27(5)16-30(19,25)35-23(27)34/h14,18,20-22,32-33H,8-13,15-16H2,1-7H3

InChI Key

PTBIPWZVPOYGSK-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
Caprolactone
Cyclohexenone
Oxepane
Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Carboxylic acid ester
Ketone
Secondary alcohol
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	4.11	ALOGPS
logP	4.46	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	14.44	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	133.67 m³·mol⁻¹	ChemAxon
Polarizability	55.34 Å³	ChemAxon
Number of Rings	6	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	splash10-066r-0212900000-4c200fb8bcd773f7bd3e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-03di-1032029000-6014ca8021ee25505fc8	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014j-0000900000-9a92a39640ada3fa714d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-0021900000-a5ad065f669d4d4944c1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kv-3293800000-59c3a3dac4e56e6778ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000900000-774b68f49721797f99c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00m0-0000900000-583a9c95ade0051d55d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dr-0211900000-0449d3769e4e080d279a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-0000900000-5969d38d0a878b2e0849	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000900000-72f90da1fc7f022d7625	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014r-2924100000-d5fc1e7714c6003bb114	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000900000-424bba629934fef50ccd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0000900000-9fb05dc23ac518c4d1c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0001900000-16124d232aaeaa8f89c7	Spectrum