ContaminantDB: Lansic acid

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:53:51 UTC

Update Date

2016-11-09 01:19:04 UTC

Accession Number

CHEM030446

Identification

Common Name

Lansic acid

Class

Small Molecule

Description

Lansic acid is found in fruits. Lansic acid is a constituent of Lansium domesticum (langsat).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Lansate	Generator
3,4;21,22-bisseco-4(23),7,14(27),22(29)-onoceratetraene-3,21-dioic acid	HMDB
3-(2-{2-[6-(2-carboxyethyl)-2,6-dimethyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl]ethyl}-1-methyl-3-methylidene-6-(prop-1-en-2-yl)cyclohexyl)propanoate	Generator

Chemical Formula

C₃₀H₄₆O₄

Average Molecular Mass

470.684 g/mol

Monoisotopic Mass

470.340 g/mol

CAS Registry Number

19954-99-5

IUPAC Name

3-(2-{2-[6-(2-carboxyethyl)-2,6-dimethyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl]ethyl}-1-methyl-3-methylidene-6-(prop-1-en-2-yl)cyclohexyl)propanoic acid

Traditional Name

3-(2-{2-[6-(2-carboxyethyl)-2,6-dimethyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl]ethyl}-1-methyl-3-methylidene-6-(prop-1-en-2-yl)cyclohexyl)propanoic acid

SMILES

CC(=C)C1CCC(=C)C(CCC2C(C)=CCC(C(C)=C)C2(C)CCC(O)=O)C1(C)CCC(O)=O

InChI Identifier

InChI=1S/C30H46O4/c1-19(2)23-11-9-21(5)25(29(23,7)17-15-27(31)32)13-14-26-22(6)10-12-24(20(3)4)30(26,8)18-16-28(33)34/h10,23-26H,1,3,5,9,11-18H2,2,4,6-8H3,(H,31,32)(H,33,34)

InChI Key

SYTWWAZKYVYTTQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Menthane monoterpenoids

Alternative Parents

Substituents

P-menthane monoterpenoid
Monocyclic monoterpenoid
Carbocyclic fatty acid
Fatty acyl
Dicarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	0.0009 g/L	ALOGPS
logP	6.35	ALOGPS
logP	6.92	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	4.32	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	138.97 m³·mol⁻¹	ChemAxon
Polarizability	55.19 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	0	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	splash10-05te-9176700000-afb3c05ba578e976c18f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-006y-9172352000-aaab91b4dfdd3ea3f5a4	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	splash10-0fk9-0000900000-f34dfc4160739a8d469b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00n0-0141900000-09834130d74797bef1e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ar9-2629400000-7058275ea5d04c4ca6b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000900000-0981b14748bd04711174	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-1000900000-f16eef66adfaaab8712f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000300000-29a0038f58bcd0761424	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000900000-a2dc1aeef0605b2f3eea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-016r-0004900000-73423d15ba6dbca32b53	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-07vi-1355900000-7c84b041b70797162887	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0105900000-bf347ac3ab31e479a10b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0309100000-397484f9c6902caf4fd3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-5923000000-981f017e993376547658	Spectrum