metabolite

Showing entry for Indole-3-lactic acid

Identification

PhytoHub ID
PHUB002962
Name
Indole-3-lactic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
175.187
Monoisotopic Mass
175.063328534
Chemical Formula
C10H9NO2
IUPAC Name
2-(1H-indol-3-yl)acetic acid
InChI Key
SEOVTRFCIGRIMH-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
SMILES
OC(=O)CC1=CNC2=CC=CC=C12
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
53.09
Refractivity
48.45210000000001
Polarizability
17.787486813871695
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.661850493370194
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
N-containing compound metabolites
Class
Amino acid metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Broccoli and mustard glucosinolatesN-containing compoundsGlucosinolatesNot AvailableShow Food Phytochemical
TryptophanN-containing compoundsAmino acidsNot AvailableShow 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)splash10-004i-0900000000-f6dbb01a35af3042d1262012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-004i-0900000000-2ae231b7d0e2cd50aed82012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-004i-6900000000-9eae14faa16b8f8259da2012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positivesplash10-003r-0900000000-1edcb4977a52155bc1302012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negativesplash10-00e9-0900000000-187b48f2258823cbc6a22012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negativesplash10-001i-0900000000-30b7a73fa446d0e3c8d32012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negativesplash10-004i-0900000000-bbe0fb5a48f89ea6e3832012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negativesplash10-004i-0900000000-97850f400d80de2783342012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negativesplash10-004i-0900000000-600545759ef108827b9e2012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positivesplash10-0kxr-5900000000-ba2eed29832f9ee489212012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positivesplash10-004l-5900000000-a0b30710f83e53b6f3db2012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positivesplash10-001i-9500000000-146ac0a20f9d53e762912012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positivesplash10-053r-9600000000-d9258b3c6b5c6f748f6e2012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positivesplash10-004i-9300000000-b59628beb41b424daf4a2012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (UPLC Waters, Quattro Ultima Pt Micromass) , Positive (Annotated)splash10-004i-0900000000-755373c9248cfb6425fc2012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positivesplash10-004i-0900000000-2b3df7a1dd85faea67052012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V, Positivesplash10-003r-0900000000-9522ab089ab89b64f96a2012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negativesplash10-001i-0900000000-b735e95cb23091491c2e2012-08-31View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-2a3dd24f136523e6ce1e2015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053r-0900000000-77436493836245345cb82015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00lr-1900000000-4e0b6f24d03c0b25800f2015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00e9-0900000000-1d045a56f3669a1c93912015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05ai-0900000000-518778c36bacbf77b9012015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5c-3900000000-323fc64084836756be302015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-2a3dd24f136523e6ce1e2015-05-27View Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
TryptophanAsparagusVegetables, Other vegetables PublicationsShow
TryptophanAvocadoVegetables, Fruit vegetables PublicationsShow
TryptophanBananaFruit, Tropical fruits PublicationsShow
TryptophanBell pepper (Capsicum annuum, mild varieties)Vegetables, Fruit vegetables PublicationsShow
TryptophanBitter melonVegetables, Other vegetables PublicationsShow
TryptophanBroccoliVegetables, Cabbages PublicationsShow
TryptophanCauliflowerVegetables, Cabbages PublicationsShow
TryptophanCherry tomatoVegetables, Fruit vegetables PublicationsShow
TryptophanGingerHerbs and Spices PublicationsShow
TryptophanGrape greenFruit, Berries PublicationsShow
TryptophanLettuceVegetables, Leaf vegetables PublicationsShow
TryptophanMikanFruit, Citrus PublicationsShow
TryptophanOkraCondiments and seasonings PublicationsShow
TryptophanOnionVegetables, Onion-family PublicationsShow
TryptophanPeachFruit, Drupes PublicationsShow
TryptophanPineappleFruit, Tropical fruits PublicationsShow
TryptophanPotatoVegetables, Tubers PublicationsShow
TryptophanSpinachVegetables, Leaf vegetables PublicationsShow
TryptophanSpring onionVegetables, Onion-family PublicationsShow
TryptophanStrawberryFruit, Berries PublicationsShow
TryptophanTomatoVegetables, Fruit vegetables PublicationsShow
TryptophanWatermelonVegetables, Gourds PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Tryptophan Indole-3-lactic acidNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H9NO2175.063328534

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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