ContaminantDB: Abscisic alcohol 11-glucoside

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:50:04 UTC

Update Date

2016-11-09 01:20:49 UTC

Accession Number

CHEM032957

Identification

Common Name

Abscisic alcohol 11-glucoside

Class

Small Molecule

Description

Abscisic alcohol 11-glucoside is found in fruits. Abscisic alcohol 11-glucoside is a constituent of quince (Cydonia oblonga) fruit.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₁H₃₂O₈

Average Molecular Mass

412.474 g/mol

Monoisotopic Mass

412.210 g/mol

CAS Registry Number

145153-00-0

IUPAC Name

4-hydroxy-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}penta-1,3-dien-1-yl]cyclohex-2-en-1-one

Traditional Name

4-hydroxy-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}penta-1,3-dien-1-yl]cyclohex-2-en-1-one

SMILES

C\C(=C/COC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C

InChI Identifier

InChI=1S/C21H32O8/c1-12(5-7-21(27)13(2)9-14(23)10-20(21,3)4)6-8-28-19-18(26)17(25)16(24)15(11-22)29-19/h5-7,9,15-19,22,24-27H,8,10-11H2,1-4H3/b7-5+,12-6+

InChI Key

PMGQCIZHFNQTAO-YTEPGLGFSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Cyclofarsesane sesquiterpenoid
Sesquiterpenoid
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Cyclohexenone
Fatty acyl
Monosaccharide
Oxane
Tertiary alcohol
Ketone
Cyclic ketone
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	1.04 g/L	ALOGPS
logP	0.13	ALOGPS
logP	0.0022	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	107.52 m³·mol⁻¹	ChemAxon
Polarizability	44.09 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	splash10-0r7v-6409000000-578b98942b6760f14b84	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-08fr-3343119000-3a1dfbb4e29c52a45877	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	splash10-01ot-1296400000-ccf4087d76c4ecc7bc1b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f89-3391000000-1ee3d6761ce5ffcf21e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0apl-9220000000-ebeaad33ed7c6a229800	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-4753900000-94787d81407d4e713586	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-4932100000-c34849d0e359c576fbf9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4m-9320000000-af8fb2715fca8803d5b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0029000000-26ea0b14d403fb794a14	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001j-3397000000-17d571760482897d820d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-07c6-9061000000-4e9d92b0f4c5f3862be9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0100900000-fe3d10512db7ec7de470	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0w29-6945500000-2b8541c447a6393ed8f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05tf-9174100000-d1f0690fd5891d4e6e35	Spectrum