ContaminantDB: Licoricesaponin K2

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:31:05 UTC

Update Date

2016-11-09 01:20:45 UTC

Accession Number

CHEM032580

Identification

Common Name

Licoricesaponin K2

Class

Small Molecule

Description

Licoricesaponin K2 is found in herbs and spices. Licoricesaponin K2 is a constituent of Glycyrrhiza uralensis (Chinese licorice).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-[(6-Carboxy-2-{[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,14a,14b-octadecahydropicen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₄₂H₆₂O₁₆

Average Molecular Mass

822.932 g/mol

Monoisotopic Mass

822.404 g/mol

CAS Registry Number

Not Available

IUPAC Name

5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-{[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,14a,14b-octadecahydropicen-3-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

Traditional Name

5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-{[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

SMILES

CC1(CCC2(C)CCC3(C)C(C=CC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(C(O)C(O)C6O)C(O)=O)C(O)=O)C(C)(CO)C5CCC34C)=C2C1)C(O)=O

InChI Identifier

InChI=1S/C42H62O16/c1-37-13-14-38(2,36(53)54)17-20(37)19-7-8-22-39(3)11-10-23(40(4,18-43)21(39)9-12-42(22,6)41(19,5)16-15-37)55-35-31(27(47)26(46)30(57-35)33(51)52)58-34-28(48)24(44)25(45)29(56-34)32(49)50/h7-8,21-31,34-35,43-48H,9-18H2,1-6H3,(H,49,50)(H,51,52)(H,53,54)

InChI Key

IPBGQSWRSQPGCF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Steroid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Pyran
Oxane
Hydroxy acid
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Alcohol
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	0.094 g/L	ALOGPS
logP	2.3	ALOGPS
logP	2.01	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	2.95	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	270.2 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	200.81 m³·mol⁻¹	ChemAxon
Polarizability	86.95 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_8) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_9) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0kor-0100906340-e8f509919d10265dcdb9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0umi-0100904000-25635cb9228e05fe098f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00fr-0301911000-1151b282cce0bf5c1e58	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0v6r-1500617960-08dab973a32b9346d10d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-016v-1600915500-5c4961a4a944e2eec730	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kb-3700911100-e0bb18a67818910ee824	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000000190-44094abe7e4f3357c4f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0kmj-6300102950-0506bdf430ad4956e5f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0k9f-9300004400-88050e2c87aad3e35a18	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000300290-0a695d56344dde5cfd88	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fl0-0796852270-e4a8ff971b1eb392fb5e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f80-1941322500-8d942803f135e040476a	Spectrum