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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:56 UTC

Update Date

2022-03-07 02:52:18 UTC

HMDB ID

HMDB0029830

Secondary Accession Numbers

HMDB29830

Metabolite Identification

Common Name

N-Caffeoyltryptophan

Description

N-Caffeoyltryptophan 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. Based on a literature review very few articles have been published on N-Caffeoyltryptophan.

Structure

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


  Mrv0541 02241208322D          

 27 29  0  0  0  0            999 V2000
   -1.1722    1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486    1.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936    0.1815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853    0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1829    0.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658    1.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527    1.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552    2.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011    2.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247    2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372    2.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247    3.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372    1.4053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    2.8339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    0.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658    1.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372   -0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372   -1.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249   -2.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372   -2.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522   -2.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372   -3.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900   -2.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
M  END

HMDB0029830
     RDKit          3D
N-Caffeoyltryptophan
 45 47  0  0  0  0  0  0  0  0999 V2000
    0.8951   -3.2112   -1.7663 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -2.0003   -1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575   -1.2754   -1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020   -0.0286   -0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426    0.7095   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966    2.0277   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5538    2.7605   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.2218   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9586    2.9829   -0.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8008    0.9128   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0212    0.3108   -1.2529 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523    0.1357   -1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235   -1.3958   -1.0786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108   -2.0717   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875   -2.2543    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344   -1.0018    1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   -0.4472    1.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8863    0.6939    2.3195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1114    0.9408    1.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0240    1.9588    1.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2380    1.9155    1.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5249    0.8467    0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6232   -0.1745    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880   -0.1351    1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146   -1.5157   -2.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519   -0.4433   -2.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397   -2.0753   -2.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862   -1.7978   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702    0.4964   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    2.4929   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4845    3.8060    0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8442    2.5584   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0963   -0.6413   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7285   -0.8981   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4988   -0.4068   -0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382   -3.1211   -1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702   -2.8119    0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4691   -2.9503    0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191   -0.9174    2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3992    1.3547    2.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8046    2.8131    2.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9953    2.6916    1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4605    0.7602   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8373   -1.0249   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821   -2.7910   -1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 14 25  1  0
 25 26  2  0
 25 27  1  0
 12  5  1  0
 24 16  1  0
 24 19  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 27 45  1  0
M  END


  Mrv0541 02241208322D          

 27 29  0  0  0  0            999 V2000
   -1.1722    1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486    1.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936    0.1815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853    0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1829    0.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658    1.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527    1.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552    2.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011    2.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247    2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372    2.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247    3.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372    1.4053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    2.8339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    0.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658    1.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372   -0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372   -1.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249   -2.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372   -2.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522   -2.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372   -3.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900   -2.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029830

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(CC1=CNC2=C1C=CC=C2)NC(=O)\C=C\C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18N2O5/c23-17-7-5-12(9-18(17)24)6-8-19(25)22-16(20(26)27)10-13-11-21-15-4-2-1-3-14(13)15/h1-9,11,16,21,23-24H,10H2,(H,22,25)(H,26,27)/b8-6+

> <INCHI_KEY>
XITPERBRJNUFSB-SOFGYWHQSA-N

> <FORMULA>
C20H18N2O5

> <MOLECULAR_WEIGHT>
366.3673

> <EXACT_MASS>
366.121571696

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.65692114082602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.7475249799999997

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.22068128630543

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7124481240456704

> <JCHEM_PKA_STRONGEST_BASIC>
0.701451947049966

> <JCHEM_POLAR_SURFACE_AREA>
122.65

> <JCHEM_REFRACTIVITY>
100.02459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029830
     RDKit          3D
N-Caffeoyltryptophan
 45 47  0  0  0  0  0  0  0  0999 V2000
    0.8951   -3.2112   -1.7663 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -2.0003   -1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575   -1.2754   -1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020   -0.0286   -0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426    0.7095   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966    2.0277   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5538    2.7605   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.2218   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9586    2.9829   -0.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8008    0.9128   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0212    0.3108   -1.2529 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523    0.1357   -1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235   -1.3958   -1.0786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108   -2.0717   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875   -2.2543    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344   -1.0018    1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   -0.4472    1.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8863    0.6939    2.3195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1114    0.9408    1.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0240    1.9588    1.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2380    1.9155    1.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5249    0.8467    0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6232   -0.1745    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880   -0.1351    1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146   -1.5157   -2.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519   -0.4433   -2.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397   -2.0753   -2.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862   -1.7978   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702    0.4964   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    2.4929   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4845    3.8060    0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8442    2.5584   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0963   -0.6413   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7285   -0.8981   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4988   -0.4068   -0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382   -3.1211   -1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702   -2.8119    0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4691   -2.9503    0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191   -0.9174    2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3992    1.3547    2.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8046    2.8131    2.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9953    2.6916    1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4605    0.7602   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8373   -1.0249   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821   -2.7910   -1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 14 25  1  0
 25 26  2  0
 25 27  1  0
 12  5  1  0
 24 16  1  0
 24 19  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 27 45  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      -2.188   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.651   2.746   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.099   1.309   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -1.295   0.339   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.586   1.178   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.075   0.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.163   1.869   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.765   3.355   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.276   3.755   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.189   4.038   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.726   3.958   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.496   5.290   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.726   6.625   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       2.496   2.623   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       4.036   5.290   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.831   1.853   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.831   0.313   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.163   2.623   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.496  -0.459   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.496  -1.999   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.166  -2.772   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.166  -4.315   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.496  -5.085   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.831  -4.315   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.831  -2.772   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.496  -6.625   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.168  -5.085   0.000  0.00  0.00           O+0
CONECT    1    2    5    9                                                  
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    1    8                                                       
CONECT   10    2   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12                                                            
CONECT   14   11   16                                                       
CONECT   15   12                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16   19                                                       
CONECT   18   16                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   20   24                                                       
CONECT   26   23                                                            
CONECT   27   22                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0029830
HETATM    1  O1  UNL     1       0.895  -3.211  -1.766  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.806  -2.000  -1.383  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.058  -1.275  -1.279  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.202  -0.029  -0.905  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.443   0.710  -0.795  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.397   2.028  -0.383  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.554   2.761  -0.264  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.792   2.222  -0.546  1.00  0.00           C  
HETATM    9  O2  UNL     1       6.959   2.983  -0.419  1.00  0.00           O  
HETATM   10  C8  UNL     1       5.801   0.913  -0.952  1.00  0.00           C  
HETATM   11  O3  UNL     1       7.021   0.311  -1.253  1.00  0.00           O  
HETATM   12  C9  UNL     1       4.652   0.136  -1.086  1.00  0.00           C  
HETATM   13  N1  UNL     1      -0.423  -1.396  -1.079  1.00  0.00           N  
HETATM   14  C10 UNL     1      -1.711  -2.072  -1.163  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.187  -2.254   0.245  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.334  -1.002   1.013  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.378  -0.447   1.870  1.00  0.00           C  
HETATM   18  N2  UNL     1      -1.886   0.694   2.320  1.00  0.00           N  
HETATM   19  C14 UNL     1      -3.111   0.941   1.826  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.024   1.959   1.995  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.238   1.916   1.339  1.00  0.00           C  
HETATM   22  C17 UNL     1      -5.525   0.847   0.516  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.623  -0.174   0.339  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.388  -0.135   1.002  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.615  -1.516  -2.134  1.00  0.00           C  
HETATM   26  O4  UNL     1      -2.352  -0.443  -2.787  1.00  0.00           O  
HETATM   27  O5  UNL     1      -3.840  -2.075  -2.465  1.00  0.00           O  
HETATM   28  H1  UNL     1       2.986  -1.798  -1.531  1.00  0.00           H  
HETATM   29  H2  UNL     1       1.270   0.496  -0.651  1.00  0.00           H  
HETATM   30  H3  UNL     1       2.423   2.493  -0.148  1.00  0.00           H  
HETATM   31  H4  UNL     1       4.485   3.806   0.067  1.00  0.00           H  
HETATM   32  H5  UNL     1       7.844   2.558  -0.633  1.00  0.00           H  
HETATM   33  H6  UNL     1       7.096  -0.641  -1.555  1.00  0.00           H  
HETATM   34  H7  UNL     1       4.729  -0.898  -1.413  1.00  0.00           H  
HETATM   35  H8  UNL     1      -0.499  -0.407  -0.768  1.00  0.00           H  
HETATM   36  H9  UNL     1      -1.438  -3.121  -1.512  1.00  0.00           H  
HETATM   37  H10 UNL     1      -3.170  -2.812   0.218  1.00  0.00           H  
HETATM   38  H11 UNL     1      -1.469  -2.950   0.757  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.419  -0.917   2.084  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.399   1.355   2.994  1.00  0.00           H  
HETATM   41  H14 UNL     1      -3.805   2.813   2.648  1.00  0.00           H  
HETATM   42  H15 UNL     1      -5.995   2.692   1.436  1.00  0.00           H  
HETATM   43  H16 UNL     1      -6.460   0.760  -0.022  1.00  0.00           H  
HETATM   44  H17 UNL     1      -4.837  -1.025  -0.287  1.00  0.00           H  
HETATM   45  H18 UNL     1      -4.282  -2.791  -1.903  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   28
CONECT    4    5   29
CONECT    5    6    6   12
CONECT    6    7   30
CONECT    7    8    8   31
CONECT    8    9   10
CONECT    9   32
CONECT   10   11   12   12
CONECT   11   33
CONECT   12   34
CONECT   13   14   35
CONECT   14   15   25   36
CONECT   15   16   37   38
CONECT   16   17   17   24
CONECT   17   18   39
CONECT   18   19   40
CONECT   19   20   20   24
CONECT   20   21   41
CONECT   21   22   22   42
CONECT   22   23   43
CONECT   23   24   24   44
CONECT   25   26   26   27
CONECT   27   45
END

HMDB0029830
     RDKit          3D
N-Caffeoyltryptophan
 45 47  0  0  0  0  0  0  0  0999 V2000
    0.8951   -3.2112   -1.7663 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -2.0003   -1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575   -1.2754   -1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020   -0.0286   -0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426    0.7095   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966    2.0277   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5538    2.7605   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.2218   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9586    2.9829   -0.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8008    0.9128   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0212    0.3108   -1.2529 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523    0.1357   -1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235   -1.3958   -1.0786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108   -2.0717   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875   -2.2543    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344   -1.0018    1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   -0.4472    1.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8863    0.6939    2.3195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1114    0.9408    1.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0240    1.9588    1.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2380    1.9155    1.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5249    0.8467    0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6232   -0.1745    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880   -0.1351    1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146   -1.5157   -2.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519   -0.4433   -2.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397   -2.0753   -2.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862   -1.7978   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702    0.4964   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    2.4929   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4845    3.8060    0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8442    2.5584   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0963   -0.6413   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7285   -0.8981   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4988   -0.4068   -0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382   -3.1211   -1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702   -2.8119    0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4691   -2.9503    0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191   -0.9174    2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3992    1.3547    2.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8046    2.8131    2.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9953    2.6916    1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4605    0.7602   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8373   -1.0249   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821   -2.7910   -1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 14 25  1  0
 25 26  2  0
 25 27  1  0
 12  5  1  0
 24 16  1  0
 24 19  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 27 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{[(2E)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-3-(1H-indol-3-yl)propanoate	HMDB

Chemical Formula

C₂₀H₁₈N₂O₅

Average Molecular Weight

366.3673

Monoisotopic Molecular Weight

366.121571696

IUPAC Name

2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]-3-(1H-indol-3-yl)propanoic acid

Traditional Name

2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]-3-(1H-indol-3-yl)propanoic acid

CAS Registry Number

109163-69-1

SMILES

OC(=O)C(CC1=CNC2=C1C=CC=C2)NC(=O)\C=C\C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C20H18N2O5/c23-17-7-5-12(9-18(17)24)6-8-19(25)22-16(20(26)27)10-13-11-21-15-4-2-1-3-14(13)15/h1-9,11,16,21,23-24H,10H2,(H,22,25)(H,26,27)/b8-6+

InChI Key

XITPERBRJNUFSB-SOFGYWHQSA-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
Cinnamic acid amide
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Indolyl carboxylic acid derivative
3-alkylindole
Indole
Indole or derivatives
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Substituted pyrrole
Monocyclic benzene moiety
Pyrrole
Heteroaromatic compound
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029830)

Cellular substructure

Membrane (HMDB: HMDB0029830)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029830)

Source

Endogenous

Endogenous (HMDB: HMDB0029830)

Plant

Coffea (HMDB: HMDB0029830)

Exogenous

Food

Food (HMDB: HMDB0029830)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

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
Water Solubility	0.014 g/L	ALOGPS
logP	2.94	ALOGPS
logP	2.75	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.71	ChemAxon
pKa (Strongest Basic)	0.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	122.65 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	100.02 m³·mol⁻¹	ChemAxon
Polarizability	37.66 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	184.904	30932474
DeepCCS	[M-H]-	182.546	30932474
DeepCCS	[M-2H]-	216.581	30932474
DeepCCS	[M+Na]+	191.799	30932474
AllCCS	[M+H]+	187.4	32859911
AllCCS	[M+H-H2O]+	184.5	32859911
AllCCS	[M+NH4]+	190.0	32859911
AllCCS	[M+Na]+	190.8	32859911
AllCCS	[M-H]-	186.3	32859911
AllCCS	[M+Na-2H]-	186.0	32859911
AllCCS	[M+HCOO]-	185.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Caffeoyltryptophan	OC(=O)C(CC1=CNC2=C1C=CC=C2)NC(=O)\C=C\C1=CC(O)=C(O)C=C1	5476.2	Standard polar	33892256
N-Caffeoyltryptophan	OC(=O)C(CC1=CNC2=C1C=CC=C2)NC(=O)\C=C\C1=CC(O)=C(O)C=C1	3137.9	Standard non polar	33892256
N-Caffeoyltryptophan	OC(=O)C(CC1=CNC2=C1C=CC=C2)NC(=O)\C=C\C1=CC(O)=C(O)C=C1	4158.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Caffeoyltryptophan,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)/C=C/C1=CC=C(O)C(O)=C1	3924.7	Semi standard non polar	33892256
N-Caffeoyltryptophan,1TMS,isomer #2	C[Si](C)(C)OC1=CC(/C=C/C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)O)=CC=C1O	3902.1	Semi standard non polar	33892256
N-Caffeoyltryptophan,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)O)C=C1O	3909.7	Semi standard non polar	33892256
N-Caffeoyltryptophan,1TMS,isomer #4	C[Si](C)(C)N1C=C(CC(NC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(=O)O)C2=CC=CC=C21	4049.4	Semi standard non polar	33892256
N-Caffeoyltryptophan,1TMS,isomer #5	C[Si](C)(C)N(C(=O)/C=C/C1=CC=C(O)C(O)=C1)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3944.8	Semi standard non polar	33892256
N-Caffeoyltryptophan,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1	3778.8	Semi standard non polar	33892256
N-Caffeoyltryptophan,2TMS,isomer #10	C[Si](C)(C)N(C(=O)/C=C/C1=CC=C(O)C(O)=C1)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3960.0	Semi standard non polar	33892256
N-Caffeoyltryptophan,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1	3787.4	Semi standard non polar	33892256
N-Caffeoyltryptophan,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)/C=C/C1=CC=C(O)C(O)=C1	3937.2	Semi standard non polar	33892256
N-Caffeoyltryptophan,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)/C=C/C1=CC=C(O)C(O)=C1)[Si](C)(C)C	3832.5	Semi standard non polar	33892256
N-Caffeoyltryptophan,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)O)C=C1O[Si](C)(C)C	3890.8	Semi standard non polar	33892256
N-Caffeoyltryptophan,2TMS,isomer #6	C[Si](C)(C)OC1=CC(/C=C/C(=O)N(C(CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)=CC=C1O	3834.2	Semi standard non polar	33892256
N-Caffeoyltryptophan,2TMS,isomer #7	C[Si](C)(C)OC1=CC(/C=C/C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)=CC=C1O	3951.9	Semi standard non polar	33892256
N-Caffeoyltryptophan,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(C(CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)C=C1O	3835.4	Semi standard non polar	33892256
N-Caffeoyltryptophan,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)C=C1O	3957.7	Semi standard non polar	33892256
N-Caffeoyltryptophan,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3828.5	Semi standard non polar	33892256
N-Caffeoyltryptophan,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)C=C1O	3854.4	Semi standard non polar	33892256
N-Caffeoyltryptophan,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1	3832.9	Semi standard non polar	33892256
N-Caffeoyltryptophan,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	3744.8	Semi standard non polar	33892256
N-Caffeoyltryptophan,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1	3834.8	Semi standard non polar	33892256
N-Caffeoyltryptophan,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	3756.5	Semi standard non polar	33892256
N-Caffeoyltryptophan,3TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)/C=C/C1=CC=C(O)C(O)=C1)[Si](C)(C)C	3807.8	Semi standard non polar	33892256
N-Caffeoyltryptophan,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(C(CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)C=C1O[Si](C)(C)C	3836.0	Semi standard non polar	33892256
N-Caffeoyltryptophan,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)C=C1O[Si](C)(C)C	3948.0	Semi standard non polar	33892256
N-Caffeoyltryptophan,3TMS,isomer #9	C[Si](C)(C)OC1=CC(/C=C/C(=O)N(C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)=CC=C1O	3853.6	Semi standard non polar	33892256
N-Caffeoyltryptophan,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3882.7	Semi standard non polar	33892256
N-Caffeoyltryptophan,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3549.6	Standard non polar	33892256
N-Caffeoyltryptophan,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	3810.2	Semi standard non polar	33892256
N-Caffeoyltryptophan,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	3546.8	Standard non polar	33892256
N-Caffeoyltryptophan,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	3775.1	Semi standard non polar	33892256
N-Caffeoyltryptophan,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	3546.6	Standard non polar	33892256
N-Caffeoyltryptophan,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	3778.7	Semi standard non polar	33892256
N-Caffeoyltryptophan,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	3564.6	Standard non polar	33892256
N-Caffeoyltryptophan,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)C=C1O[Si](C)(C)C	3877.9	Semi standard non polar	33892256
N-Caffeoyltryptophan,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)C=C1O[Si](C)(C)C	3559.3	Standard non polar	33892256
N-Caffeoyltryptophan,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	3825.7	Semi standard non polar	33892256
N-Caffeoyltryptophan,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	3487.0	Standard non polar	33892256
N-Caffeoyltryptophan,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)/C=C/C1=CC=C(O)C(O)=C1	4234.5	Semi standard non polar	33892256
N-Caffeoyltryptophan,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)O)=CC=C1O	4196.0	Semi standard non polar	33892256
N-Caffeoyltryptophan,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)O)C=C1O	4194.8	Semi standard non polar	33892256
N-Caffeoyltryptophan,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C=C(CC(NC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(=O)O)C2=CC=CC=C21	4271.4	Semi standard non polar	33892256
N-Caffeoyltryptophan,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)/C=C/C1=CC=C(O)C(O)=C1)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O	4214.8	Semi standard non polar	33892256
N-Caffeoyltryptophan,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	4395.5	Semi standard non polar	33892256
N-Caffeoyltryptophan,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(=O)/C=C/C1=CC=C(O)C(O)=C1)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	4460.5	Semi standard non polar	33892256
N-Caffeoyltryptophan,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4396.4	Semi standard non polar	33892256
N-Caffeoyltryptophan,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)/C=C/C1=CC=C(O)C(O)=C1	4477.1	Semi standard non polar	33892256
N-Caffeoyltryptophan,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)/C=C/C1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C	4417.7	Semi standard non polar	33892256
N-Caffeoyltryptophan,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	4455.8	Semi standard non polar	33892256
N-Caffeoyltryptophan,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)N(C(CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C(C)(C)C)=CC=C1O	4395.1	Semi standard non polar	33892256
N-Caffeoyltryptophan,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)NC(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)O)=CC=C1O	4445.2	Semi standard non polar	33892256
N-Caffeoyltryptophan,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(C(CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1O	4394.9	Semi standard non polar	33892256
N-Caffeoyltryptophan,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NC(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)O)C=C1O	4448.1	Semi standard non polar	33892256
N-Caffeoyltryptophan,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4624.3	Semi standard non polar	33892256
N-Caffeoyltryptophan,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1O	4590.3	Semi standard non polar	33892256
N-Caffeoyltryptophan,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	4553.0	Semi standard non polar	33892256
N-Caffeoyltryptophan,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C	4524.4	Semi standard non polar	33892256
N-Caffeoyltryptophan,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4546.9	Semi standard non polar	33892256
N-Caffeoyltryptophan,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	4519.2	Semi standard non polar	33892256
N-Caffeoyltryptophan,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)/C=C/C1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C	4573.1	Semi standard non polar	33892256
N-Caffeoyltryptophan,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(C(CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4602.5	Semi standard non polar	33892256
N-Caffeoyltryptophan,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NC(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	4622.6	Semi standard non polar	33892256
N-Caffeoyltryptophan,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)N(C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C(C)(C)C)=CC=C1O	4582.5	Semi standard non polar	33892256
N-Caffeoyltryptophan,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4688.4	Semi standard non polar	33892256
N-Caffeoyltryptophan,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4287.0	Standard non polar	33892256
N-Caffeoyltryptophan,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	4699.6	Semi standard non polar	33892256
N-Caffeoyltryptophan,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	4303.9	Standard non polar	33892256
N-Caffeoyltryptophan,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C	4634.5	Semi standard non polar	33892256
N-Caffeoyltryptophan,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C	4274.2	Standard non polar	33892256
N-Caffeoyltryptophan,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	4626.3	Semi standard non polar	33892256
N-Caffeoyltryptophan,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	4289.7	Standard non polar	33892256
N-Caffeoyltryptophan,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4722.8	Semi standard non polar	33892256
N-Caffeoyltryptophan,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4213.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Caffeoyltryptophan GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-0901000000-b0304ea99bf1400bf610	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Caffeoyltryptophan GC-MS (3 TMS) - 70eV, Positive	splash10-014i-4101890000-cd0b9ff7a59bfc83b7f4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Caffeoyltryptophan 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 - N-Caffeoyltryptophan 10V, Positive-QTOF	splash10-0gb9-0659000000-1330b0dba7e115b3a200	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Caffeoyltryptophan 20V, Positive-QTOF	splash10-0a4i-0921000000-76dae2a27a423fe1e1fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Caffeoyltryptophan 40V, Positive-QTOF	splash10-001i-0900000000-80f8e3c5045d079160be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Caffeoyltryptophan 10V, Negative-QTOF	splash10-014i-0219000000-71bb929d9587814879e3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Caffeoyltryptophan 20V, Negative-QTOF	splash10-0i99-1946000000-af124d71126824aed774	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Caffeoyltryptophan 40V, Negative-QTOF	splash10-00kf-6900000000-6d33fcd6f9816ffd6006	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Caffeoyltryptophan 10V, Negative-QTOF	splash10-00xr-0219000000-44dde8ed4cfa6e0ccb38	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Caffeoyltryptophan 20V, Negative-QTOF	splash10-01bl-0924000000-88de6bdca53f6b6ac8c7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Caffeoyltryptophan 40V, Negative-QTOF	splash10-000i-0900000000-399303410db4ee033e50	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Caffeoyltryptophan 10V, Positive-QTOF	splash10-03xs-0908000000-695299bb4f62ad02350e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Caffeoyltryptophan 20V, Positive-QTOF	splash10-00dl-0905000000-6ea0d9047486b0276e2d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Caffeoyltryptophan 40V, Positive-QTOF	splash10-02a9-0900000000-00d8e62cd8d3618dde6e	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB001045

KNApSAcK ID

C00054102

Chemspider ID

8604387

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10428959

PDB ID

Not Available

ChEBI ID

175694

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 N-Caffeoyltryptophan (HMDB0029830)

MOL for HMDB0029830 (N-Caffeoyltryptophan)

3D MOL for HMDB0029830 (N-Caffeoyltryptophan)

3D SDF for HMDB0029830 (N-Caffeoyltryptophan)

3D-SDF for HMDB0029830 (N-Caffeoyltryptophan)

PDB for HMDB0029830 (N-Caffeoyltryptophan)

3D PDB for HMDB0029830 (N-Caffeoyltryptophan)

SMILES for HMDB0029830 (N-Caffeoyltryptophan)

INCHI for HMDB0029830 (N-Caffeoyltryptophan)

Structure for HMDB0029830 (N-Caffeoyltryptophan)

3D Structure for HMDB0029830 (N-Caffeoyltryptophan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra