ContaminantDB: 7-O-Acetylaustroinulin

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:54:31 UTC

Update Date

2016-11-09 01:19:04 UTC

Accession Number

CHEM030462

Identification

Common Name

7-O-Acetylaustroinulin

Class

Small Molecule

Description

7-O-Acetylaustroinulin is from Stevia rebaudiana (stevia).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7b-Acetoxy-12,14-labdadiene-6a,8b-diol	HMDB
1,3-Dihydroxy-3,4a,8,8-tetramethyl-4-[(2Z)-3-methylpenta-2,4-dien-1-yl]-decahydronaphthalen-2-yl acetic acid	Generator

Chemical Formula

C₂₂H₃₆O₄

Average Molecular Mass

364.519 g/mol

Monoisotopic Mass

364.261 g/mol

CAS Registry Number

Not Available

IUPAC Name

1,3-dihydroxy-3,4a,8,8-tetramethyl-4-[(2Z)-3-methylpenta-2,4-dien-1-yl]-decahydronaphthalen-2-yl acetate

Traditional Name

1,3-dihydroxy-3,4a,8,8-tetramethyl-4-[(2Z)-3-methylpenta-2,4-dien-1-yl]-hexahydro-1H-naphthalen-2-yl acetate

SMILES

CC(=O)OC1C(O)C2C(C)(C)CCCC2(C)C(C\C=C(\C)C=C)C1(C)O

InChI Identifier

InChI=1S/C22H36O4/c1-8-14(2)10-11-16-21(6)13-9-12-20(4,5)18(21)17(24)19(22(16,7)25)26-15(3)23/h8,10,16-19,24-25H,1,9,11-13H2,2-7H3/b14-10-

InChI Key

IEAUFJOLHRNYMW-UVTDQMKNSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Labdane diterpenoid
Diterpenoid
Cyclitol or derivatives
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
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	0.015 g/L	ALOGPS
logP	4.11	ALOGPS
logP	3.54	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	13.45	ChemAxon
pKa (Strongest Basic)	-3.3	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	5	ChemAxon
Refractivity	104.03 m³·mol⁻¹	ChemAxon
Polarizability	41.59 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-03k9-3590000000-99f6e2003eb34f6bf777	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00nf-8146900000-2a5af4254e9d3571d993	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	splash10-014i-2009000000-53428a6cc1c4cda9671c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014j-9046000000-38909ea36a8b28783166	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udl-9110000000-018dc68ad2e9ff447d69	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1009000000-5e76fe8546dc7e18e876	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0r6r-4019000000-b9e88e5d6cd687c11cc1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9012000000-00974668e6615a77093f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-066s-0179000000-651bfb36c927c1dc0d87	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0080-8596000000-c17d99b1e63e4b51f1a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-005c-9210000000-1044e283da98365bdb14	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0229-0009000000-44b27c154c2670a48485	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9038000000-a58ad0999ac9e30cd106	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0673-2091000000-a779b8633f7b36c00374	Spectrum