Hmdb loader

Showing metabocard for Indolelactic acid (HMDB0000671)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-05-30 20:55:50 UTC
HMDB IDHMDB0000671
Secondary Accession Numbers
  • HMDB00671
Metabolite Identification
Common NameIndolelactic acid
DescriptionIndolelactic acid (CAS: 1821-52-9) is a tryptophan metabolite found in human plasma, serum, and urine. Tryptophan is metabolized by two major pathways in humans, either through kynurenine or via a series of indoles, and some of its metabolites are known to be biologically active. Indolelactic acid is present in various amounts, significantly higher in umbilical fetal plasma than in maternal plasma in the protein-bound form (PMID 2361979 , 1400722 , 3597614 , 11060358 , 1400722 ). Indolelactic acid is also a microbial metabolite; urinary indole-3-lactate is produced by Clostridium sporogenes (PMID: 29168502 ).
Structure
Data?1676999703
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000671 (Indolelactic acid)

  Mrv1652309042000052D          

 15 16  0  0  0  0            999 V2000
 9997.0764 9999.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8215 9998.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3735 9998.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1805 9998.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.295810000.3109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8834 9999.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4354 9998.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1891 9999.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.102810000.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9036 9998.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6180 9999.3189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.3324 9998.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3323 9998.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.0468 9999.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.618010000.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4  7  1  0  0  0  0
  6  1  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  6  0  0  0
M  END
Download

3D MOL for HMDB0000671 (Indolelactic acid)

HMDB0000671
     RDKit          3D
Indolelactic acid
 26 27  0  0  0  0  0  0  0  0999 V2000
    3.6213    0.9879   -0.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296    0.4782   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306    1.3942   -0.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447   -0.9548   -0.3507 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5743   -1.5172    0.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437   -1.4943    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979   -1.0457    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020   -1.7458   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279   -1.0702   -1.0482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9950    0.0428   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389    1.0553   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486    2.0872    0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679    2.1395    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539    1.1257    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    0.0803    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886    2.3298   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286   -1.3495   -1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323   -2.4401   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615   -2.6224    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -1.3726    1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6443   -2.6901   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975   -1.3814   -1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8639    1.0014   -0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500    2.8743    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2297    2.9514    2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809    1.1361    1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 15 10  1  0
  3 16  1  0
  4 17  1  6
  5 18  1  0
  6 19  1  0
  6 20  1  0
  8 21  1  0
  9 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
M  END
Download

3D SDF for HMDB0000671 (Indolelactic acid)

  Mrv1652309042000052D          

 15 16  0  0  0  0            999 V2000
 9997.0764 9999.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8215 9998.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3735 9998.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1805 9998.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.295810000.3109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8834 9999.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4354 9998.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1891 9999.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.102810000.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9036 9998.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6180 9999.3189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.3324 9998.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3323 9998.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.0468 9999.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.618010000.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4  7  1  0  0  0  0
  6  1  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0000671

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m0/s1

> <INCHI_KEY>
XGILAAMKEQUXLS-JTQLQIEISA-N

> <FORMULA>
C11H11NO3

> <MOLECULAR_WEIGHT>
205.2099

> <EXACT_MASS>
205.073893223

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.696394845517236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.2832588426666667

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.152490662605057

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.14137302327962

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8533048960573746

> <JCHEM_POLAR_SURFACE_AREA>
73.32

> <JCHEM_REFRACTIVITY>
54.545300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(indol-3-yl) lactate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0000671 (Indolelactic acid)

HMDB0000671
     RDKit          3D
Indolelactic acid
 26 27  0  0  0  0  0  0  0  0999 V2000
    3.6213    0.9879   -0.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296    0.4782   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306    1.3942   -0.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447   -0.9548   -0.3507 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5743   -1.5172    0.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437   -1.4943    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979   -1.0457    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020   -1.7458   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279   -1.0702   -1.0482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9950    0.0428   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389    1.0553   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486    2.0872    0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679    2.1395    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539    1.1257    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    0.0803    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886    2.3298   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286   -1.3495   -1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323   -2.4401   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615   -2.6224    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -1.3726    1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6443   -2.6901   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975   -1.3814   -1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8639    1.0014   -0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500    2.8743    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2297    2.9514    2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809    1.1361    1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 15 10  1  0
  3 16  1  0
  4 17  1  6
  5 18  1  0
  6 19  1  0
  6 20  1  0
  8 21  1  0
  9 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
M  END
Download

PDB for HMDB0000671 (Indolelactic acid)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0    8661.2098665.593   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8660.7338664.128   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8661.7648662.984   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8663.2708663.304   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0    8663.4858667.247   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0    8662.7168665.913   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8663.7468664.769   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8665.1538665.395   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8664.9928666.927   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8666.4878664.625   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8667.8208665.395   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8669.1548664.625   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    8669.1548663.085   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8670.4878665.395   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    8667.8208666.935   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    7                                                       
CONECT    5    6    9                                                       
CONECT    6    7    5    1                                                  
CONECT    7    6    8    4                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    5                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
Download

3D PDB for HMDB0000671 (Indolelactic acid)

COMPND    HMDB0000671
HETATM    1  O1  UNL     1       3.621   0.988  -0.037  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.530   0.478  -0.452  1.00  0.00           C  
HETATM    3  O2  UNL     1       1.631   1.394  -0.968  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.345  -0.955  -0.351  1.00  0.00           C  
HETATM    5  O3  UNL     1       3.574  -1.517   0.065  1.00  0.00           O  
HETATM    6  C3  UNL     1       1.244  -1.494   0.475  1.00  0.00           C  
HETATM    7  C4  UNL     1      -0.098  -1.046   0.065  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.902  -1.746  -0.843  1.00  0.00           C  
HETATM    9  N1  UNL     1      -2.028  -1.070  -1.048  1.00  0.00           N  
HETATM   10  C6  UNL     1      -1.995   0.043  -0.312  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.939   1.055  -0.178  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.649   2.087   0.673  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.468   2.139   1.381  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.554   1.126   1.227  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.823   0.080   0.379  1.00  0.00           C  
HETATM   16  H1  UNL     1       1.489   2.330  -0.613  1.00  0.00           H  
HETATM   17  H2  UNL     1       2.229  -1.349  -1.405  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.632  -2.440  -0.227  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.261  -2.622   0.345  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.404  -1.373   1.573  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.644  -2.690  -1.305  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.798  -1.381  -1.688  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.864   1.001  -0.740  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.350   2.874   0.795  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.230   2.951   2.058  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.381   1.136   1.766  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   16
CONECT    4    5    6   17
CONECT    5   18
CONECT    6    7   19   20
CONECT    7    8    8   15
CONECT    8    9   21
CONECT    9   10   22
CONECT   10   11   11   15
CONECT   11   12   23
CONECT   12   13   13   24
CONECT   13   14   25
CONECT   14   15   15   26
END
Download

SMILES for HMDB0000671 (Indolelactic acid)

O[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O
Download

INCHI for HMDB0000671 (Indolelactic acid)

InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m0/s1
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC11H11NO3
Average Molecular Weight205.2099
Monoisotopic Molecular Weight205.073893223
IUPAC Name(2S)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid
Traditional Name3-(indol-3-yl) lactate
CAS Registry Number7417-65-4
SMILES
O[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O
InChI Identifier
InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m0/s1
InChI KeyXGILAAMKEQUXLS-JTQLQIEISA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndolyl carboxylic acids and derivatives
Direct ParentIndolyl carboxylic acids and derivatives
Alternative Parents
Substituents
  • Indolyl carboxylic acid derivative
  • 3-alkylindole
  • Indole
  • Alpha-hydroxy acid
  • Hydroxy acid
  • Substituted pyrrole
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Azacycle
  • Hydrocarbon derivative
  • Alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility17 mg/mLNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-MetCCS_train_neg146.51230932474
[M+H]+MetCCS_train_pos143.78430932474
[M-H]-Not Available146.512http://allccs.zhulab.cn/database/detail?ID=AllCCS00000327
[M+H]+Not Available143.926http://allccs.zhulab.cn/database/detail?ID=AllCCS00000327
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue Locations
  • Placenta
  • Prostate
Pathways
Normal Concentrations
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)FemaleEpithelial ovarian cancer details
UrineDetected and Quantified322.045 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Gastroesophageal reflux disease
    • Analysis of 30 no...
 details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
  2. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Associated OMIM IDs
DrugBank IDDB07060
Phenol Explorer Compound IDNot Available
FooDB IDFDB022174
KNApSAcK IDC00052322
Chemspider ID588900
KEGG Compound IDC02043
BioCyc IDINDOLE_LACTATE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound676157
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNarayanan, T. K.; Rao, G. Ramananda. Beta-indoleethanol and beta-indolelactic acid production by Candida species: Their antibacterial and autoantibiotic action. Antimicrobial Agents and Chemotherapy (1976), 9(3), 375-80.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]
  2. Morita I, Kawamoto M, Hattori M, Eguchi K, Sekiba K, Yoshida H: Determination of tryptophan and its metabolites in human plasma and serum by high-performance liquid chromatography with automated sample clean-up system. J Chromatogr. 1990 Apr 6;526(2):367-74. [PubMed:2361979 ]
  3. Salen G, Xu G, Tint GS, Batta AK, Shefer S: Hyperabsorption and retention of campestanol in a sitosterolemic homozygote: comparison with her mother and three control subjects. J Lipid Res. 2000 Nov;41(11):1883-9. [PubMed:11060358 ]
  4. Morita I, Kawamoto M, Yoshida H: Difference in the concentration of tryptophan metabolites between maternal and umbilical foetal blood. J Chromatogr. 1992 May 8;576(2):334-9. [PubMed:1400722 ]
  5. Artigas F, Gelpi E: Evaluation of the potential of thermospray liquid chromatography-mass spectrometry in neurochemistry. J Chromatogr. 1987 May 8;394(1):123-34. [PubMed:3597614 ]
  6. Dodd D, Spitzer MH, Van Treuren W, Merrill BD, Hryckowian AJ, Higginbottom SK, Le A, Cowan TM, Nolan GP, Fischbach MA, Sonnenburg JL: A gut bacterial pathway metabolizes aromatic amino acids into nine circulating metabolites. Nature. 2017 Nov 30;551(7682):648-652. doi: 10.1038/nature24661. Epub 2017 Nov 22. [PubMed:29168502 ]
  7. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]