Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 21:04:50 UTC

Update Date

2021-09-22 21:04:50 UTC

HMDB ID

HMDB0301784

Secondary Accession Numbers

None

Metabolite Identification

Common Name

alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan

Description

Alpha-n-carboethoxyacetyl-4-chloro-d-tryptophan is a member of the class of compounds known as N-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Alpha-n-carboethoxyacetyl-4-chloro-d-tryptophan is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Alpha-n-carboethoxyacetyl-4-chloro-d-tryptophan can be found in common pea, which makes alpha-n-carboethoxyacetyl-4-chloro-d-tryptophan a potential biomarker for the consumption of this food product.

Structure

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

HMDB0301784
     RDKit          3D
alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan
 41 42  0  0  0  0  0  0  0  0999 V2000
    7.3677    1.1854   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0908    1.5317    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2560    0.3939    0.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0294    0.6041    0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6664    1.7471    1.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0839   -0.5101    1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839   -0.3141    0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339    0.7082   -0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709   -1.2926    0.6850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392   -1.1378    0.0570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6433   -1.1250    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9903   -0.9581    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   -2.0038    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9434   -1.4845   -0.4290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8337   -0.1359   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6560    0.8452   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2959    2.1735   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881    2.5422   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476    1.5415    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215    1.9956    0.8668 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118    0.1945    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372   -2.2130   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945   -3.0335   -1.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734   -2.3233   -1.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7145    2.0518   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1600    1.0348    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2942    0.2539   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3372    1.9053    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5697    2.3539   -0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128   -0.6563    2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442   -1.4373    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664   -2.1396    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220   -0.2033   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318   -2.1204    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -0.3015    1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509   -3.0420    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8023   -1.9706   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6218    0.5744   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9683    2.9428   -1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7627    3.5649   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116   -1.7419   -2.5736 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 10 22  1  0
 22 23  2  0
 22 24  1  0
 21 12  1  0
 21 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  6 30  1  0
  6 31  1  0
  9 32  1  0
 10 33  1  6
 11 34  1  0
 11 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 24 41  1  0
M  END


  Mrv0541 02241212172D          

 24 25  0  0  0  0            999 V2000
   -4.4491   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1636   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1636   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4491   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7346   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7346   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500   -0.2165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500   -1.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4651   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951   -2.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4491   -2.5339    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881   -2.5075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3361   -1.8944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332   -3.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262   -3.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1852   -3.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291   -2.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -1.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299   -1.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742   -2.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848   -2.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889   -1.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7409   -0.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  8  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301784

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)CC(=O)N[C@H](CC1=CNC2=CC=CC(Cl)=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H17ClN2O5/c1-2-24-14(21)7-13(20)19-12(16(22)23)6-9-8-18-11-5-3-4-10(17)15(9)11/h3-5,8,12,18H,2,6-7H2,1H3,(H,19,20)(H,22,23)/t12-/m1/s1

> <INCHI_KEY>
DWVLUSJVGYOTDB-GFCCVEGCSA-N

> <FORMULA>
C16H17ClN2O5

> <MOLECULAR_WEIGHT>
352.77

> <EXACT_MASS>
352.082599371

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.063989804121135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-3-(4-chloro-1H-indol-3-yl)-2-(3-ethoxy-3-oxopropanamido)propanoic acid

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
1.9941987819999991

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.713574994725555

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8360186041163207

> <JCHEM_PKA_STRONGEST_BASIC>
-5.744527260778346

> <JCHEM_POLAR_SURFACE_AREA>
108.49000000000001

> <JCHEM_REFRACTIVITY>
86.3132

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(4-chloro-1H-indol-3-yl)-2-(3-ethoxy-3-oxopropanamido)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301784
     RDKit          3D
alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan
 41 42  0  0  0  0  0  0  0  0999 V2000
    7.3677    1.1854   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0908    1.5317    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2560    0.3939    0.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0294    0.6041    0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6664    1.7471    1.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0839   -0.5101    1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839   -0.3141    0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339    0.7082   -0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709   -1.2926    0.6850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392   -1.1378    0.0570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6433   -1.1250    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9903   -0.9581    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   -2.0038    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9434   -1.4845   -0.4290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8337   -0.1359   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6560    0.8452   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2959    2.1735   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881    2.5422   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476    1.5415    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215    1.9956    0.8668 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118    0.1945    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372   -2.2130   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945   -3.0335   -1.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734   -2.3233   -1.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7145    2.0518   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1600    1.0348    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2942    0.2539   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3372    1.9053    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5697    2.3539   -0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128   -0.6563    2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442   -1.4373    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664   -2.1396    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220   -0.2033   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318   -2.1204    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -0.3015    1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509   -3.0420    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8023   -1.9706   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6218    0.5744   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9683    2.9428   -1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7627    3.5649   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116   -1.7419   -2.5736 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 10 22  1  0
 22 23  2  0
 22 24  1  0
 21 12  1  0
 21 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  6 30  1  0
  6 31  1  0
  9 32  1  0
 10 33  1  6
 11 34  1  0
 11 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 24 41  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -8.305  -0.110   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.639  -0.880   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.639  -2.420   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.305  -3.190   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.971  -2.420   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.971  -0.880   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -5.507  -0.404   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -5.507  -2.896   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.602  -1.650   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.031  -4.361   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0      -8.305  -4.730   0.000  0.00  0.00          Cl+0
HETATM   12  C   UNK     0      -3.524  -4.681   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -2.494  -3.536   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -3.049  -6.145   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.542  -6.466   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.079  -7.290   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.988  -3.857   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.043  -2.712   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.549  -3.032   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.580  -1.888   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.512  -5.321   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.025  -4.497   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.086  -2.208   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.116  -1.063   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    8    6                                                  
CONECT    6    1    5    7                                                  
CONECT    7    6    9                                                       
CONECT    8    5    9   10                                                  
CONECT    9    7    8                                                       
CONECT   10    8   12                                                       
CONECT   11    4                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12   17                                                       
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   23                                                       
CONECT   21   17                                                            
CONECT   22   19                                                            
CONECT   23   20   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0301784
HETATM    1  C1  UNL     1       7.368   1.185  -0.570  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.091   1.532   0.134  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.256   0.394   0.316  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.029   0.604   0.934  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.666   1.747   1.314  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.084  -0.510   1.175  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.784  -0.314   0.541  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.534   0.708  -0.139  1.00  0.00           O  
HETATM    9  N1  UNL     1       0.771  -1.293   0.685  1.00  0.00           N  
HETATM   10  C6  UNL     1      -0.539  -1.138   0.057  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.643  -1.125   1.064  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.990  -0.958   0.463  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.863  -2.004   0.141  1.00  0.00           C  
HETATM   14  N2  UNL     1      -4.943  -1.485  -0.429  1.00  0.00           N  
HETATM   15  C10 UNL     1      -4.834  -0.136  -0.503  1.00  0.00           C  
HETATM   16  C11 UNL     1      -5.656   0.845  -0.984  1.00  0.00           C  
HETATM   17  C12 UNL     1      -5.296   2.174  -0.925  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.088   2.542  -0.373  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.248   1.542   0.119  1.00  0.00           C  
HETATM   20 CL1  UNL     1      -1.721   1.996   0.867  1.00  0.00          CL  
HETATM   21  C15 UNL     1      -3.612   0.195   0.056  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.737  -2.213  -0.971  1.00  0.00           C  
HETATM   23  O4  UNL     1       0.194  -3.033  -1.132  1.00  0.00           O  
HETATM   24  O5  UNL     1      -1.873  -2.323  -1.719  1.00  0.00           O  
HETATM   25  H1  UNL     1       7.715   2.052  -1.207  1.00  0.00           H  
HETATM   26  H2  UNL     1       8.160   1.035   0.189  1.00  0.00           H  
HETATM   27  H3  UNL     1       7.294   0.254  -1.166  1.00  0.00           H  
HETATM   28  H4  UNL     1       6.337   1.905   1.169  1.00  0.00           H  
HETATM   29  H5  UNL     1       5.570   2.354  -0.362  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.013  -0.656   2.280  1.00  0.00           H  
HETATM   31  H7  UNL     1       3.544  -1.437   0.782  1.00  0.00           H  
HETATM   32  H8  UNL     1       0.966  -2.140   1.253  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.522  -0.203  -0.512  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.632  -2.120   1.595  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.460  -0.302   1.774  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.651  -3.042   0.344  1.00  0.00           H  
HETATM   37  H13 UNL     1      -5.802  -1.971  -0.797  1.00  0.00           H  
HETATM   38  H14 UNL     1      -6.622   0.574  -1.426  1.00  0.00           H  
HETATM   39  H15 UNL     1      -5.968   2.943  -1.317  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.763   3.565  -0.302  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.912  -1.742  -2.574  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   30   31
CONECT    7    8    8    9
CONECT    9   10   32
CONECT   10   11   22   33
CONECT   11   12   34   35
CONECT   12   13   13   21
CONECT   13   14   36
CONECT   14   15   37
CONECT   15   16   16   21
CONECT   16   17   38
CONECT   17   18   18   39
CONECT   18   19   40
CONECT   19   20   21   21
CONECT   22   23   23   24
CONECT   24   41
END

HMDB0301784
     RDKit          3D
alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan
 41 42  0  0  0  0  0  0  0  0999 V2000
    7.3677    1.1854   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0908    1.5317    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2560    0.3939    0.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0294    0.6041    0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6664    1.7471    1.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0839   -0.5101    1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839   -0.3141    0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339    0.7082   -0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709   -1.2926    0.6850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392   -1.1378    0.0570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6433   -1.1250    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9903   -0.9581    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   -2.0038    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9434   -1.4845   -0.4290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8337   -0.1359   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6560    0.8452   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2959    2.1735   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881    2.5422   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476    1.5415    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215    1.9956    0.8668 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118    0.1945    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372   -2.2130   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945   -3.0335   -1.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734   -2.3233   -1.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7145    2.0518   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1600    1.0348    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2942    0.2539   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3372    1.9053    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5697    2.3539   -0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128   -0.6563    2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442   -1.4373    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664   -2.1396    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220   -0.2033   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318   -2.1204    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -0.3015    1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509   -3.0420    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8023   -1.9706   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6218    0.5744   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9683    2.9428   -1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7627    3.5649   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116   -1.7419   -2.5736 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 10 22  1  0
 22 23  2  0
 22 24  1  0
 21 12  1  0
 21 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  6 30  1  0
  6 31  1  0
  9 32  1  0
 10 33  1  6
 11 34  1  0
 11 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 24 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2R)-3-(4-Chloro-1H-indol-3-yl)-2-[(3-ethoxy-1-hydroxy-3-oxopropylidene)amino]propanoate	Generator
a-N-Carboethoxyacetyl-4-chloro-D-tryptophan	Generator
Α-N-carboethoxyacetyl-4-chloro-D-tryptophan	Generator

Chemical Formula

C₁₆H₁₇ClN₂O₅

Average Molecular Weight

352.77

Monoisotopic Molecular Weight

352.082599371

IUPAC Name

(2R)-3-(4-chloro-1H-indol-3-yl)-2-(3-ethoxy-3-oxopropanamido)propanoic acid

Traditional Name

(2R)-3-(4-chloro-1H-indol-3-yl)-2-(3-ethoxy-3-oxopropanamido)propanoic acid

CAS Registry Number

27564-24-5

SMILES

CCOC(=O)CC(=O)N[C@H](CC1=CNC2=CC=CC(Cl)=C12)C(O)=O

InChI Identifier

InChI=1S/C16H17ClN2O5/c1-2-24-14(21)7-13(20)19-12(16(22)23)6-9-8-18-11-5-3-4-10(17)15(9)11/h3-5,8,12,18H,2,6-7H2,1H3,(H,19,20)(H,22,23)/t12-/m1/s1

InChI Key

DWVLUSJVGYOTDB-GFCCVEGCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
3-alkylindole
Indole
Indole or derivatives
Aryl chloride
Aryl halide
Dicarboxylic acid or derivatives
Benzenoid
1,3-dicarbonyl compound
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Carboxylic acid
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organohalogen compound
Organochloride
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Common pea (FooDB: FOOD00141)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	2.29	ALOGPS
logP	1.99	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.84	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	108.49 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	86.31 m³·mol⁻¹	ChemAxon
Polarizability	33.06 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
AllCCS	[M+H]+	178.123	32859911
AllCCS	[M+H-H2O]+	175.306	32859911
AllCCS	[M+Na]+	181.47	32859911
AllCCS	[M+NH4]+	180.724	32859911
AllCCS	[M-H]-	179.721	32859911
AllCCS	[M+Na-2H]-	179.784	32859911
AllCCS	[M+HCOO]-	179.988	32859911
DeepCCS	[M-2H]-	211.802	30932474
DeepCCS	[M+Na]+	187.029	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan,2TMS,isomer #1	CCOC(=O)CC(=O)N([C@H](CC1=C[NH]C2=CC=CC(Cl)=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2937.0	Semi standard non polar	33892256
alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan,2TMS,isomer #1	CCOC(=O)CC(=O)N([C@H](CC1=C[NH]C2=CC=CC(Cl)=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2803.1	Standard non polar	33892256
alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan,2TMS,isomer #1	CCOC(=O)CC(=O)N([C@H](CC1=C[NH]C2=CC=CC(Cl)=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3652.8	Standard polar	33892256
alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan,2TMS,isomer #2	CCOC(=O)CC(=O)N[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC(Cl)=C12)C(=O)O[Si](C)(C)C	2947.7	Semi standard non polar	33892256
alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan,2TMS,isomer #2	CCOC(=O)CC(=O)N[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC(Cl)=C12)C(=O)O[Si](C)(C)C	2756.4	Standard non polar	33892256
alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan,2TMS,isomer #2	CCOC(=O)CC(=O)N[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC(Cl)=C12)C(=O)O[Si](C)(C)C	3666.9	Standard polar	33892256
alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan,2TMS,isomer #3	CCOC(=O)CC(=O)N([C@H](CC1=CN([Si](C)(C)C)C2=CC=CC(Cl)=C12)C(=O)O)[Si](C)(C)C	2926.7	Semi standard non polar	33892256
alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan,2TMS,isomer #3	CCOC(=O)CC(=O)N([C@H](CC1=CN([Si](C)(C)C)C2=CC=CC(Cl)=C12)C(=O)O)[Si](C)(C)C	2811.2	Standard non polar	33892256
alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan,2TMS,isomer #3	CCOC(=O)CC(=O)N([C@H](CC1=CN([Si](C)(C)C)C2=CC=CC(Cl)=C12)C(=O)O)[Si](C)(C)C	3791.1	Standard polar	33892256
alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan,3TMS,isomer #1	CCOC(=O)CC(=O)N([C@H](CC1=CN([Si](C)(C)C)C2=CC=CC(Cl)=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2943.3	Semi standard non polar	33892256
alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan,3TMS,isomer #1	CCOC(=O)CC(=O)N([C@H](CC1=CN([Si](C)(C)C)C2=CC=CC(Cl)=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2831.5	Standard non polar	33892256
alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan,3TMS,isomer #1	CCOC(=O)CC(=O)N([C@H](CC1=CN([Si](C)(C)C)C2=CC=CC(Cl)=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3377.8	Standard polar	33892256
alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan,2TBDMS,isomer #1	CCOC(=O)CC(=O)N([C@H](CC1=C[NH]C2=CC=CC(Cl)=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3411.1	Semi standard non polar	33892256
alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan,2TBDMS,isomer #1	CCOC(=O)CC(=O)N([C@H](CC1=C[NH]C2=CC=CC(Cl)=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3226.4	Standard non polar	33892256
alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan,2TBDMS,isomer #1	CCOC(=O)CC(=O)N([C@H](CC1=C[NH]C2=CC=CC(Cl)=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3726.5	Standard polar	33892256
alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan,2TBDMS,isomer #2	CCOC(=O)CC(=O)N[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC(Cl)=C12)C(=O)O[Si](C)(C)C(C)(C)C	3365.2	Semi standard non polar	33892256
alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan,2TBDMS,isomer #2	CCOC(=O)CC(=O)N[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC(Cl)=C12)C(=O)O[Si](C)(C)C(C)(C)C	3136.0	Standard non polar	33892256
alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan,2TBDMS,isomer #2	CCOC(=O)CC(=O)N[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC(Cl)=C12)C(=O)O[Si](C)(C)C(C)(C)C	3729.4	Standard polar	33892256
alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan,2TBDMS,isomer #3	CCOC(=O)CC(=O)N([C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC(Cl)=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3362.6	Semi standard non polar	33892256
alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan,2TBDMS,isomer #3	CCOC(=O)CC(=O)N([C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC(Cl)=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3166.3	Standard non polar	33892256
alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan,2TBDMS,isomer #3	CCOC(=O)CC(=O)N([C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC(Cl)=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3807.9	Standard polar	33892256
alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan,3TBDMS,isomer #1	CCOC(=O)CC(=O)N([C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC(Cl)=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3536.7	Semi standard non polar	33892256
alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan,3TBDMS,isomer #1	CCOC(=O)CC(=O)N([C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC(Cl)=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3334.2	Standard non polar	33892256
alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan,3TBDMS,isomer #1	CCOC(=O)CC(=O)N([C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC(Cl)=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3583.9	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan 10V, Positive-QTOF	splash10-000i-2469000000-d13770acb99ea0a79edf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan 20V, Positive-QTOF	splash10-000f-4972000000-55f16906d59c88b8df9e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan 40V, Positive-QTOF	splash10-03di-2910000000-c70f96472d3bf355d986	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan 10V, Negative-QTOF	splash10-0zfr-2229000000-ed0e289e9d22b79bbdc2	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan 20V, Negative-QTOF	splash10-052s-7595000000-66e6c46d80fd0c0c0d36	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan 40V, Negative-QTOF	splash10-052v-9240000000-72448a6114ba2f86ef6c	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan 10V, Positive-QTOF	splash10-0079-0093000000-f3d96fb1fe2353c0104f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan 20V, Positive-QTOF	splash10-00dr-1391000000-d7224c8fb575bb874196	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan 40V, Positive-QTOF	splash10-0f6y-4920000000-ec6438dfb1bf30d2a68e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan 10V, Negative-QTOF	splash10-0udi-2249000000-829f7931523f827e42e7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan 20V, Negative-QTOF	splash10-0f89-9721000000-69cd61140764b4fd50c5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan 40V, Negative-QTOF	splash10-03di-7940000000-716933ac643a10171832	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB001406

KNApSAcK ID

Not Available

Chemspider ID

59696182

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

154350626

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

Not Available

Showing metabocard for alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan (HMDB0301784)

MOL for HMDB0301784 (alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan)

3D MOL for HMDB0301784 (alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan)

3D SDF for HMDB0301784 (alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan)

3D-SDF for HMDB0301784 (alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan)

PDB for HMDB0301784 (alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan)

3D PDB for HMDB0301784 (alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan)

SMILES for HMDB0301784 (alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan)

INCHI for HMDB0301784 (alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan)

Structure for HMDB0301784 (alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan)

3D Structure for HMDB0301784 (alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra