metabolite

Showing entry for Indole-3-carboxylic acid

Identification

PhytoHub ID
PHUB002950
Name
Indole-3-carboxylic acid
Systematic Name
Not Available
Synonyms
  • 1H-indole-3-carboxylic acid
CAS Number
Not Available
Average Mass
161.16
Monoisotopic Mass
161.047678469
Chemical Formula
C9H7NO2
IUPAC Name
Not Available
InChI Key
KMAKOBLIOCQGJP-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
SMILES
OC(=O)C1=CNC2=C1C=CC=C2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
Not Available
Hydrogen Donors
Not Available
Rotatable Bond Count
Not Available
Polar Surface Area
Not Available
Refractivity
Not Available
Polarizability
Not Available
Formal Charge
Not Available
Physiological Charge
Not Available
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
Not Available
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
N-containing compound metabolites
Class
Miscellaneous N-containing compound metabolites
Sub-class
Unspecified

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Kale and daikon radish glucosinolatesN-containing compoundsGlucosinolatesNot AvailableShow Food Phytochemical
Broccoli glucosinolatesN-containing compoundsGlucosinolatesNot AvailableShow Food Phytochemical
Indole-3-carbinolN-containing compoundsMiscellaneous N-containing compoundsMiscellaneous N-containing compoundsShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-03di-0900000000-104208fcdd8732ebadf02012-07-25View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-014l-4900000000-6b0c749e944b64d5385c2012-07-25View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-014u-9300000000-0af5d90221e77a5721812012-07-25View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negativesplash10-014i-0900000000-8c45f845ef01c19b445c2012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positivesplash10-014l-1900000000-1c77378b7977712753202012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qToF , Positivesplash10-0udi-0900000000-946741c676c658f5309f2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-014i-0900000000-8c45f845ef01c19b445c2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-02t9-0900000000-6053c6788a142676471b2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-014l-1900000000-1995f9dbe32f987d490a2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-014l-9800000000-670cc23cba665a2c274c2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-00ko-9100000000-933c5733f214b898f8982017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-03xu-0900000000-3f9d7c7294f2ea5a6c2c2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-014l-0900000000-a2251627ca78c6acb1312017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-014l-0900000000-391c26d59d3501f7004c2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-014i-0900000000-9af372afcef18a3b9f322017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-014i-0900000000-265f90afc22f3879b03e2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-014i-0900000000-3e251a670db5df960fd62017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-014i-0900000000-ff43090393a4f119b73a2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-014l-1900000000-1c77378b7977712753202017-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-0900000000-bac7fe6d41164b57962a2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-75aeec0d90802e4f4ce62017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0900000000-4057c3f38ac935f3f96b2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-02t9-0900000000-92711ed9a44b0be75d6b2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-4f69556e7cb4da6b44d32017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0900000000-c48621befefcf6da4d502017-09-01View Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
Indole-3-carbinolBroccoliVegetables, Cabbages PublicationsShow
Indole-3-carbinolCauliflowerVegetables, Cabbages PublicationsShow
Indole-3-carbinolCommon cabbageVegetables, Cabbages PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Kale and daikon radish glucosinolates Indole-3-carboxylic acidhumanurineNot AvailableNot AvailableNot AvailableNot AvailableC9H7NO2161.047678469 Detailed Intervention Studies
Broccoli glucosinolates Indole-3-carboxylic acidhumanplasma, urineNot AvailableNot AvailableNot AvailableNot AvailableC9H7NO2161.047678469 Detailed Intervention Studies
Indole-3-carbinol Indole-3-carboxylic acidhumanurineNot AvailableNot AvailableNot AvailableNot AvailableC9H7NO2161.047678469 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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