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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:37:54 UTC

Update Date

2022-03-07 02:55:43 UTC

HMDB ID

HMDB0038339

Secondary Accession Numbers

HMDB38339

Metabolite Identification

Common Name

alpha-Methoxy-1H-indole-3-propanoic acid

Description

alpha-Methoxy-1H-indole-3-propanoic acid belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. alpha-Methoxy-1H-indole-3-propanoic acid has been detected, but not quantified in, nuts. This could make alpha-methoxy-1H-indole-3-propanoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on alpha-Methoxy-1H-indole-3-propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0038339
     RDKit          3D
alpha-Methoxy-1H-indole-3-propanoic acid
 29 30  0  0  0  0  0  0  0  0999 V2000
   -3.3595    0.1084    1.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545   -0.4395    1.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609    0.3579   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629    0.8741   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970   -0.1299   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0891   -1.5054   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318   -2.0202   -0.0806 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2372   -1.0078   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187   -0.9814   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3263    0.2060   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    1.4018   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2499    1.3719   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416    0.1783   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708   -0.2678   -1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553   -1.4242   -1.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514    0.3568   -2.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4332   -0.6081    2.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187    1.0867    2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3192    0.2336    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    1.2601    0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6856    1.5343    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925    1.5612   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015   -2.1181   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6144   -3.0214   -0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1412   -1.9417   -0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065    0.2276   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840    2.3205   -0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403    2.3256   -0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1261    0.0607   -3.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  3 14  1  0
 14 15  2  0
 14 16  1  0
 13  5  1  0
 13  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 16 29  1  0
M  END


  Mrv0541 05061310232D          

 16 17  0  0  0  0            999 V2000
   -0.9851   -1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    0.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203    1.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 16  1  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038339

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO3/c1-16-11(12(14)15)6-8-7-13-10-5-3-2-4-9(8)10/h2-5,7,11,13H,6H2,1H3,(H,14,15)

> <INCHI_KEY>
WTRLCCDSRUPILA-UHFFFAOYSA-N

> <FORMULA>
C12H13NO3

> <MOLECULAR_WEIGHT>
219.2365

> <EXACT_MASS>
219.089543287

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.557942493261436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(1H-indol-3-yl)-2-methoxypropanoic acid

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
1.9263853463333338

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.144013755510468

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.201281319458144

> <JCHEM_PKA_STRONGEST_BASIC>
-4.195296842796261

> <JCHEM_POLAR_SURFACE_AREA>
62.32000000000001

> <JCHEM_REFRACTIVITY>
59.2965

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(1H-indol-3-yl)-2-methoxypropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038339
     RDKit          3D
alpha-Methoxy-1H-indole-3-propanoic acid
 29 30  0  0  0  0  0  0  0  0999 V2000
   -3.3595    0.1084    1.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545   -0.4395    1.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609    0.3579   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629    0.8741   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970   -0.1299   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0891   -1.5054   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318   -2.0202   -0.0806 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2372   -1.0078   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187   -0.9814   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3263    0.2060   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    1.4018   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2499    1.3719   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416    0.1783   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708   -0.2678   -1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553   -1.4242   -1.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514    0.3568   -2.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4332   -0.6081    2.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187    1.0867    2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3192    0.2336    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    1.2601    0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6856    1.5343    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925    1.5612   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015   -2.1181   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6144   -3.0214   -0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1412   -1.9417   -0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065    0.2276   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840    2.3205   -0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403    2.3256   -0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1261    0.0607   -3.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  3 14  1  0
 14 15  2  0
 14 16  1  0
 13  5  1  0
 13  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 16 29  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.839  -1.973   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.887   0.956   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      -2.393   0.636   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.411   2.421   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.332  -1.653   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3   10                                                       
CONECT    6    8   11                                                       
CONECT    7    8   13                                                       
CONECT    8    6    7    9                                                  
CONECT    9    4    8   10                                                  
CONECT   10    5    9   13                                                  
CONECT   11    6   12   16                                                  
CONECT   12   11   14   15                                                  
CONECT   13    7   10                                                       
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16    1   11                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0038339
HETATM    1  C1  UNL     1      -3.360   0.108   1.964  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.454  -0.440   1.058  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.261   0.358  -0.058  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.863   0.874  -0.040  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.197  -0.130  -0.057  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.089  -1.505  -0.068  1.00  0.00           C  
HETATM    7  N1  UNL     1       1.332  -2.020  -0.081  1.00  0.00           N  
HETATM    8  C6  UNL     1       2.237  -1.008  -0.077  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.619  -0.981  -0.085  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.326   0.206  -0.078  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.642   1.402  -0.063  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.250   1.372  -0.055  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.542   0.178  -0.062  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.671  -0.268  -1.309  1.00  0.00           C  
HETATM   15  O2  UNL     1      -3.155  -1.424  -1.285  1.00  0.00           O  
HETATM   16  O3  UNL     1      -2.551   0.357  -2.536  1.00  0.00           O  
HETATM   17  H1  UNL     1      -3.433  -0.608   2.805  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.019   1.087   2.357  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.319   0.234   1.423  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.928   1.260   0.103  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.686   1.534   0.846  1.00  0.00           H  
HETATM   22  H6  UNL     1      -0.693   1.561  -0.922  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.801  -2.118  -0.068  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.614  -3.021  -0.091  1.00  0.00           H  
HETATM   25  H9  UNL     1       4.141  -1.942  -0.096  1.00  0.00           H  
HETATM   26  H10 UNL     1       5.407   0.228  -0.084  1.00  0.00           H  
HETATM   27  H11 UNL     1       4.184   2.321  -0.057  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.740   2.326  -0.044  1.00  0.00           H  
HETATM   29  H13 UNL     1      -3.126   0.061  -3.339  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3
CONECT    3    4   14   20
CONECT    4    5   21   22
CONECT    5    6    6   13
CONECT    6    7   23
CONECT    7    8   24
CONECT    8    9    9   13
CONECT    9   10   25
CONECT   10   11   11   26
CONECT   11   12   27
CONECT   12   13   13   28
CONECT   14   15   15   16
CONECT   16   29
END

HMDB0038339
     RDKit          3D
alpha-Methoxy-1H-indole-3-propanoic acid
 29 30  0  0  0  0  0  0  0  0999 V2000
   -3.3595    0.1084    1.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545   -0.4395    1.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609    0.3579   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629    0.8741   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970   -0.1299   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0891   -1.5054   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318   -2.0202   -0.0806 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2372   -1.0078   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187   -0.9814   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3263    0.2060   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    1.4018   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2499    1.3719   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416    0.1783   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708   -0.2678   -1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553   -1.4242   -1.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514    0.3568   -2.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4332   -0.6081    2.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187    1.0867    2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3192    0.2336    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    1.2601    0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6856    1.5343    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925    1.5612   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015   -2.1181   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6144   -3.0214   -0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1412   -1.9417   -0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065    0.2276   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840    2.3205   -0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403    2.3256   -0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1261    0.0607   -3.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  3 14  1  0
 14 15  2  0
 14 16  1  0
 13  5  1  0
 13  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 16 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-Methoxy-1H-indole-3-propanoate	Generator
a-Methoxy-1H-indole-3-propanoic acid	Generator
alpha-Methoxy-1H-indole-3-propanoate	Generator
Α-methoxy-1H-indole-3-propanoate	Generator
Α-methoxy-1H-indole-3-propanoic acid	Generator
2-Methoxy-3-(3-indolyl)propanoic acid	HMDB
3-(1H-indol-3-yl)-2-Methoxypropanoate	Generator

Chemical Formula

C₁₂H₁₃NO₃

Average Molecular Weight

219.2365

Monoisotopic Molecular Weight

219.089543287

IUPAC Name

3-(1H-indol-3-yl)-2-methoxypropanoic acid

Traditional Name

3-(1H-indol-3-yl)-2-methoxypropanoic acid

CAS Registry Number

Not Available

SMILES

COC(CC1=CNC2=CC=CC=C12)C(O)=O

InChI Identifier

InChI=1S/C12H13NO3/c1-16-11(12(14)15)6-8-7-13-10-5-3-2-4-9(8)10/h2-5,7,11,13H,6H2,1H3,(H,14,15)

InChI Key

WTRLCCDSRUPILA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Azacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038339)
Cytoplasm (HMDB: HMDB0038339)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038339)

Source

Exogenous

Food

Food (HMDB: HMDB0038339)

Nut

Nuts (FooDB: FOOD00869)

Endogenous

Plant

Plant (HMDB: HMDB0038339)

Not Available

Nutrient (HMDB: HMDB0038339)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	252 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.76 g/L	ALOGPS
logP	2.01	ALOGPS
logP	1.93	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	4.2	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.32 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	59.3 m³·mol⁻¹	ChemAxon
Polarizability	22.56 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	151.651	31661259
DarkChem	[M-H]-	150.905	31661259
DeepCCS	[M-2H]-	176.861	30932474
DeepCCS	[M+Na]+	152.416	30932474
AllCCS	[M+H]+	149.6	32859911
AllCCS	[M+H-H2O]+	145.5	32859911
AllCCS	[M+NH4]+	153.3	32859911
AllCCS	[M+Na]+	154.4	32859911
AllCCS	[M-H]-	150.6	32859911
AllCCS	[M+Na-2H]-	150.7	32859911
AllCCS	[M+HCOO]-	150.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha-Methoxy-1H-indole-3-propanoic acid	COC(CC1=CNC2=CC=CC=C12)C(O)=O	3580.8	Standard polar	33892256
alpha-Methoxy-1H-indole-3-propanoic acid	COC(CC1=CNC2=CC=CC=C12)C(O)=O	1849.4	Standard non polar	33892256
alpha-Methoxy-1H-indole-3-propanoic acid	COC(CC1=CNC2=CC=CC=C12)C(O)=O	2093.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
alpha-Methoxy-1H-indole-3-propanoic acid,1TMS,isomer #1	COC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2059.8	Semi standard non polar	33892256
alpha-Methoxy-1H-indole-3-propanoic acid,1TMS,isomer #2	COC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	2103.1	Semi standard non polar	33892256
alpha-Methoxy-1H-indole-3-propanoic acid,2TMS,isomer #1	COC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2116.6	Semi standard non polar	33892256
alpha-Methoxy-1H-indole-3-propanoic acid,2TMS,isomer #1	COC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2014.8	Standard non polar	33892256
alpha-Methoxy-1H-indole-3-propanoic acid,1TBDMS,isomer #1	COC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	2327.8	Semi standard non polar	33892256
alpha-Methoxy-1H-indole-3-propanoic acid,1TBDMS,isomer #2	COC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	2347.1	Semi standard non polar	33892256
alpha-Methoxy-1H-indole-3-propanoic acid,2TBDMS,isomer #1	COC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	2540.5	Semi standard non polar	33892256
alpha-Methoxy-1H-indole-3-propanoic acid,2TBDMS,isomer #1	COC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	2451.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Methoxy-1H-indole-3-propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-3920000000-9979b26f1d5b4b605854	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Methoxy-1H-indole-3-propanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00g3-9540000000-ae12b5b22401bf313cc9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Methoxy-1H-indole-3-propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Methoxy-1H-indole-3-propanoic acid 10V, Positive-QTOF	splash10-00di-0390000000-d97f943737519b37cecf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Methoxy-1H-indole-3-propanoic acid 20V, Positive-QTOF	splash10-0g4i-0940000000-778561e922f9e2b2c91a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Methoxy-1H-indole-3-propanoic acid 40V, Positive-QTOF	splash10-00lu-1900000000-b01d4d4557cf4920a147	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Methoxy-1H-indole-3-propanoic acid 10V, Negative-QTOF	splash10-014i-0390000000-fbb2e8690478538292f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Methoxy-1H-indole-3-propanoic acid 20V, Negative-QTOF	splash10-01b9-1940000000-c1ad700b80835ca90dbf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Methoxy-1H-indole-3-propanoic acid 40V, Negative-QTOF	splash10-06dl-2900000000-540096f5b093a7bd0fce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Methoxy-1H-indole-3-propanoic acid 10V, Negative-QTOF	splash10-014i-2290000000-34f4dfd565bfe5d78178	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Methoxy-1H-indole-3-propanoic acid 20V, Negative-QTOF	splash10-0159-0900000000-37f39d626cee4ddaa40a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Methoxy-1H-indole-3-propanoic acid 40V, Negative-QTOF	splash10-014i-0900000000-f6a69e091d431907ecde	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Methoxy-1H-indole-3-propanoic acid 10V, Positive-QTOF	splash10-001i-0930000000-abc14abdae16ddfd77f2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Methoxy-1H-indole-3-propanoic acid 20V, Positive-QTOF	splash10-001i-0900000000-b673f6df34ed23b50e29	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Methoxy-1H-indole-3-propanoic acid 40V, Positive-QTOF	splash10-0frx-3900000000-7cfe4f0c7b32306943e0	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017674

KNApSAcK ID

Not Available

Chemspider ID

35014550

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

84128275

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for alpha-Methoxy-1H-indole-3-propanoic acid (HMDB0038339)

MOL for HMDB0038339 (alpha-Methoxy-1H-indole-3-propanoic acid)

3D MOL for HMDB0038339 (alpha-Methoxy-1H-indole-3-propanoic acid)

3D SDF for HMDB0038339 (alpha-Methoxy-1H-indole-3-propanoic acid)

3D-SDF for HMDB0038339 (alpha-Methoxy-1H-indole-3-propanoic acid)

PDB for HMDB0038339 (alpha-Methoxy-1H-indole-3-propanoic acid)

3D PDB for HMDB0038339 (alpha-Methoxy-1H-indole-3-propanoic acid)

SMILES for HMDB0038339 (alpha-Methoxy-1H-indole-3-propanoic acid)

INCHI for HMDB0038339 (alpha-Methoxy-1H-indole-3-propanoic acid)

Structure for HMDB0038339 (alpha-Methoxy-1H-indole-3-propanoic acid)

3D Structure for HMDB0038339 (alpha-Methoxy-1H-indole-3-propanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra