precursor

Showing entry for 2-isopropylmalic acid

Identification

PhytoHub ID
PHUB001957
Name
2-isopropylmalic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
176.168
Monoisotopic Mass
176.068473486
Chemical Formula
C7H12O5
IUPAC Name
2-hydroxy-2-(propan-2-yl)butanedioic acid
InChI Key
BITYXLXUCSKTJS-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)
SMILES
CC(C)C(O)(CC(O)=O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.81e+02 g/l
LogS (ALOGPS)
0.01
LogP (ALOGPS)
-0.29
Hydrogen Acceptors
5
Hydrogen Donors
3
Rotatable Bond Count
4
Polar Surface Area
94.83000000000001
Refractivity
38.58409999999999
Polarizability
16.375472786453557
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-4.140578200901909
pKa (strongest acidic)
3.629835264652625
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Not Available
Sub-class
Not Available

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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