ContaminantDB: Licoagroside B

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:44:21 UTC

Update Date

2016-11-09 01:19:02 UTC

Accession Number

CHEM030212

Identification

Common Name

Licoagroside B

Class

Small Molecule

Description

Licoagroside B is found in herbs and spices. Licoagroside B is isolated from hairy root cultures of Glycyrrhiza glabra (licorice).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Hydroxy-3-methyl-5-oxo-5-({3,4,5-trihydroxy-6-[(2-methyl-4-oxo-4H-pyran-3-yl)oxy]oxan-2-yl}methoxy)pentanoate	HMDB

Chemical Formula

C₁₈H₂₄O₁₂

Average Molecular Mass

432.376 g/mol

Monoisotopic Mass

432.127 g/mol

CAS Registry Number

Not Available

IUPAC Name

3-hydroxy-3-methyl-5-oxo-5-({3,4,5-trihydroxy-6-[(2-methyl-4-oxo-4H-pyran-3-yl)oxy]oxan-2-yl}methoxy)pentanoic acid

Traditional Name

3-hydroxy-3-methyl-5-oxo-5-({3,4,5-trihydroxy-6-[(2-methyl-4-oxopyran-3-yl)oxy]oxan-2-yl}methoxy)pentanoic acid

SMILES

CC1=C(OC2OC(COC(=O)CC(C)(O)CC(O)=O)C(O)C(O)C2O)C(=O)C=CO1

InChI Identifier

InChI=1S/C18H24O12/c1-8-16(9(19)3-4-27-8)30-17-15(25)14(24)13(23)10(29-17)7-28-12(22)6-18(2,26)5-11(20)21/h3-4,10,13-15,17,23-26H,5-7H2,1-2H3,(H,20,21)

InChI Key

WCVUIHQUPRXYKT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Saccharolipid
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Pyranone
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Pyran
Fatty acyl
Heteroaromatic compound
Tertiary alcohol
Secondary alcohol
Cyclic ketone
Carboxylic acid ester
Oxacycle
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Carboxylic acid
Acetal
Carbonyl group
Organic oxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	6.7 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-1.8	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	189.28 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	96.78 m³·mol⁻¹	ChemAxon
Polarizability	40.34 Å³	ChemAxon
Number of Rings	2	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	splash10-0ab9-5986400000-e2058ff08e61730111b2	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-001i-5444059000-09837d89d5657af4079c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-004i-0900100000-4726616aa51d22f9c152	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Negative	splash10-004j-4900200000-374ee0569dac74772341	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-004i-0900100000-9b84304bc48d2380af3e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00or-1924400000-69edc95f14e38d6b6915	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-1901000000-b2668ed60e23698c71b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00or-7910000000-4c78c357dbda4f970d33	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-02el-1913200000-74f33ba0c1413854a8fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02vl-6900000000-42da5bcda15721db0348	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01td-7900000000-8cae929dcaca8d6a3399	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1849500000-916f33eb46478f68c159	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ar3-5931000000-524aef752e519dc66664	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-9600000000-d57fa8420df327d45ce6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004j-5922100000-3e38d4aefc5302c273ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056s-9710000000-01af93d9f9e5ace1b32b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-6910000000-01e0c8013fe9abaf410b	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0036523

FooDB ID

FDB015423

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

41132

PubChem Compound ID

73880679

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Licoagroside B (CHEM030212)

Structure for CHEM030212: Licoagroside B