NP-MRD: Showing NP-Card for Trp-C16 (NP0005977)

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Record Information

Version

2.0

Created at

2020-12-09 03:04:28 UTC

Updated at

2021-07-15 16:53:30 UTC

NP-MRD ID

NP0005977

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trp-C16

Provided By

NPAtlas

Description

N-palmitoyl tryptophan belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom. Thus, N-palmitoyl tryptophan is considered to be a fatty amide. Trp-C16 is found in eDNA sp. Based on a literature review very few articles have been published on N-palmitoyl tryptophan.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118243D          

 74 75  0  0  0  0            999 V2000
  -10.2456    0.9309    1.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8840    1.4332    1.2586 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.1483    1.1173   -0.5332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0688    0.8871    0.4788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9669   -0.5535    0.8345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9112   -0.8077    1.8428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5574   -0.3932    1.3492 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 74 75  0  0  0  0  0  0  0  0999 V2000
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  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 18 64  1  0
 19 65  1  6
 20 66  1  0
 20 67  1  0
 22 68  1  0
 23 69  1  0
 25 70  1  0
 26 71  1  0
 27 72  1  0
 28 73  1  0
 32 74  1  0
M  END


  Mrv1652306242118243D          

 74 75  0  0  0  0            999 V2000
  -10.2456    0.9309    1.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8840    1.4332    1.2586 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4837    0.6811   -0.0116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1483    1.1173   -0.5332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0688    0.8871    0.4788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9669   -0.5535    0.8345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9112   -0.8077    1.8428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5574   -0.3932    1.3492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1718   -1.1104    0.0925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7891   -0.6796   -0.3681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7030    0.7668   -0.6609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3967    1.2759   -1.1122 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1523    0.8347   -2.3915 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4453   -0.5762   -2.6820 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3602   -1.3003   -1.7579 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7016   -0.6806   -1.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9067    0.3131   -2.4772 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916   -1.2198   -0.8860 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0189   -0.6312   -0.8415 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1498   -0.0292    0.5181 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4666    0.5736    0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8278    1.8915    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1323    2.0455    0.7843 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6584    0.8713    1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9156    0.4942    1.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1522   -0.8144    2.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1508   -1.7531    1.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9000   -1.3654    1.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116   -0.0569    1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574   -1.5498   -1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7732   -2.7551   -1.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3692   -1.1525   -1.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7349    0.4330    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8512    1.7800    2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1636    0.1873    2.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1315    1.2866    2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9617    2.5128    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2763    0.8907   -0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5060   -0.4015    0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9678    0.5386   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2304    2.1934   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0786    1.2916    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2589    1.4790    1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7611   -1.1988   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9454   -0.9252    1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9118   -1.8659    2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1574   -0.1761    2.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5760    0.6847    1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124   -0.6123    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463   -2.1979    0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8604   -0.8741   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341   -1.3107   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -0.9452    0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963    1.3968    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4955    1.0698   -1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283    1.1283   -0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160    2.4285   -1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057    1.5126   -2.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    1.1277   -3.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360   -1.1353   -3.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -0.5020   -3.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451   -2.3545   -2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069   -1.3237   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913   -2.0319   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689    0.2693   -1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094   -0.8403    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410    0.7033    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1584    2.6804    0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6661    2.9424    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7384    1.2096    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1463   -1.1240    2.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3352   -2.7672    2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0457   -2.0462    1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0971   -1.8008   -1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 19 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 29 21  1  0  0  0  0
 29 24  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  2 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
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 13 58  1  0  0  0  0
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 14 60  1  0  0  0  0
 14 61  1  0  0  0  0
 15 62  1  0  0  0  0
 15 63  1  0  0  0  0
 18 64  1  0  0  0  0
 19 65  1  6  0  0  0
 20 66  1  0  0  0  0
 20 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 73  1  0  0  0  0
 32 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005977

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C27H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(30)29-25(27(31)32)20-22-21-28-24-18-16-15-17-23(22)24/h15-18,21,25,28H,2-14,19-20H2,1H3,(H,29,30)(H,31,32)/t25-/m0/s1

> <INCHI_KEY>
YFPVRCYDDXYINM-VWLOTQADSA-N

> <FORMULA>
C27H42N2O3

> <MOLECULAR_WEIGHT>
442.644

> <EXACT_MASS>
442.31954322

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
53.37716629652295

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.41

> <JCHEM_LOGP>
7.475152141000001

> <ALOGPS_LOGS>
-6.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.386954224369333

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.182209156764842

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5479417108750066

> <JCHEM_POLAR_SURFACE_AREA>
82.19

> <JCHEM_REFRACTIVITY>
130.0865

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hexadecanamido-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 75  0  0  0  0  0  0  0  0999 V2000
  -10.2456    0.9309    1.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8840    1.4332    1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4837    0.6811   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1483    1.1173   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0688    0.8871    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9669   -0.5535    0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9112   -0.8077    1.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5574   -0.3932    1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1718   -1.1104    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891   -0.6796   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030    0.7668   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967    1.2759   -1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1523    0.8347   -2.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453   -0.5762   -2.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602   -1.3003   -1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016   -0.6806   -1.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9067    0.3131   -2.4772 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916   -1.2198   -0.8860 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0189   -0.6312   -0.8415 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1498   -0.0292    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666    0.5736    0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8278    1.8915    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1323    2.0455    0.7843 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6584    0.8713    1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9156    0.4942    1.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1522   -0.8144    2.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1508   -1.7531    1.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9000   -1.3654    1.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116   -0.0569    1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574   -1.5498   -1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7732   -2.7551   -1.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3692   -1.1525   -1.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9678    0.5386   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2304    2.1934   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0786    1.2916    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7611   -1.1988   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8124   -0.6123    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463   -2.1979    0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5341   -1.3107   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -0.9452    0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963    1.3968    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4955    1.0698   -1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283    1.1283   -0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160    2.4285   -1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057    1.5126   -2.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    1.1277   -3.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360   -1.1353   -3.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -0.5020   -3.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451   -2.3545   -2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069   -1.3237   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913   -2.0319   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689    0.2693   -1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094   -0.8403    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410    0.7033    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1584    2.6804    0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6661    2.9424    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7384    1.2096    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1463   -1.1240    2.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3352   -2.7672    2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0457   -2.0462    1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0971   -1.8008   -1.2849 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  1  0
  6  7  1  0
  7  8  1  0
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  9 10  1  0
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 22 23  1  0
 23 24  1  0
 24 25  2  0
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 19 30  1  0
 30 31  2  0
 30 32  1  0
 29 21  1  0
 29 24  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
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 27 72  1  0
 28 73  1  0
 32 74  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0     -10.246   0.931   1.703  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.884   1.433   1.259  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.484   0.681  -0.012  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.148   1.117  -0.533  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.069   0.887   0.479  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.967  -0.554   0.835  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.911  -0.808   1.843  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.557  -0.393   1.349  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.172  -1.110   0.093  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.789  -0.680  -0.368  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.703   0.767  -0.661  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.397   1.276  -1.112  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.152   0.835  -2.392  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.445  -0.576  -2.682  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.360  -1.300  -1.758  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.702  -0.681  -1.733  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.907   0.313  -2.477  0.00  0.00           O+0
HETATM   18  N   UNK     0       3.692  -1.220  -0.886  0.00  0.00           N+0
HETATM   19  C   UNK     0       5.019  -0.631  -0.842  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.150  -0.029   0.518  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.467   0.574   0.731  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.828   1.892   0.502  0.00  0.00           C+0
HETATM   23  N   UNK     0       8.132   2.046   0.784  0.00  0.00           N+0
HETATM   24  C   UNK     0       8.658   0.871   1.197  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.916   0.494   1.613  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.152  -0.814   2.006  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.151  -1.753   1.990  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.900  -1.365   1.572  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.612  -0.057   1.165  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.057  -1.550  -1.275  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.773  -2.755  -1.495  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.369  -1.153  -1.466  0.00  0.00           O+0
HETATM   33  H   UNK     0     -10.735   0.433   0.847  0.00  0.00           H+0
HETATM   34  H   UNK     0     -10.851   1.780   2.082  0.00  0.00           H+0
HETATM   35  H   UNK     0     -10.164   0.187   2.520  0.00  0.00           H+0
HETATM   36  H   UNK     0      -8.132   1.287   2.049  0.00  0.00           H+0
HETATM   37  H   UNK     0      -8.962   2.513   1.030  0.00  0.00           H+0
HETATM   38  H   UNK     0      -9.276   0.891  -0.805  0.00  0.00           H+0
HETATM   39  H   UNK     0      -8.506  -0.402   0.154  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.968   0.539  -1.471  0.00  0.00           H+0
HETATM   41  H   UNK     0      -7.230   2.193  -0.815  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.079   1.292   0.086  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.259   1.479   1.377  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.761  -1.199  -0.060  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.945  -0.925   1.259  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.912  -1.866   2.203  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.157  -0.176   2.747  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.576   0.685   1.169  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.812  -0.612   2.159  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.146  -2.198   0.320  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.860  -0.874  -0.743  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.534  -1.311  -1.206  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.070  -0.945   0.465  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.996   1.397   0.244  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.495   1.070  -1.417  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.328   1.128  -0.248  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.416   2.429  -1.160  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.006   1.513  -2.747  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.650   1.128  -3.180  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.436  -1.135  -3.040  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.031  -0.502  -3.715  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.445  -2.354  -2.156  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.007  -1.324  -0.709  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.491  -2.032  -0.291  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.969   0.269  -1.552  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.009  -0.840   1.291  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.341   0.703   0.740  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.158   2.680   0.148  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.666   2.942   0.698  0.00  0.00           H+0
HETATM   70  H   UNK     0      10.738   1.210   1.640  0.00  0.00           H+0
HETATM   71  H   UNK     0      11.146  -1.124   2.337  0.00  0.00           H+0
HETATM   72  H   UNK     0       9.335  -2.767   2.295  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.046  -2.046   1.528  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.097  -1.801  -1.285  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3   36   37                                             
CONECT    3    2    4   38   39                                             
CONECT    4    3    5   40   41                                             
CONECT    5    4    6   42   43                                             
CONECT    6    5    7   44   45                                             
CONECT    7    6    8   46   47                                             
CONECT    8    7    9   48   49                                             
CONECT    9    8   10   50   51                                             
CONECT   10    9   11   52   53                                             
CONECT   11   10   12   54   55                                             
CONECT   12   11   13   56   57                                             
CONECT   13   12   14   58   59                                             
CONECT   14   13   15   60   61                                             
CONECT   15   14   16   62   63                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   64                                                  
CONECT   19   18   20   30   65                                             
CONECT   20   19   21   66   67                                             
CONECT   21   20   22   29                                                  
CONECT   22   21   23   68                                                  
CONECT   23   22   24   69                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   70                                                  
CONECT   26   25   27   71                                                  
CONECT   27   26   28   72                                                  
CONECT   28   27   29   73                                                  
CONECT   29   28   21   24                                                  
CONECT   30   19   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   74                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    2                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   15                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   32                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  150    0
END

RDKit          3D

74 75  0  0  0  0  0  0  0  0999 V2000
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   -4.9112   -0.8077    1.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1718   -1.1104    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891   -0.6796   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030    0.7668   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6502    1.1277   -3.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360   -1.1353   -3.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -0.5020   -3.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451   -2.3545   -2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069   -1.3237   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913   -2.0319   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689    0.2693   -1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094   -0.8403    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410    0.7033    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1584    2.6804    0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6661    2.9424    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7384    1.2096    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1463   -1.1240    2.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3352   -2.7672    2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0457   -2.0462    1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0971   -1.8008   -1.2849 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  1  0
  6  7  1  0
  7  8  1  0
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 19 30  1  0
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  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
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  5 42  1  0
  5 43  1  0
  6 44  1  0
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  7 46  1  0
  7 47  1  0
  8 48  1  0
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  9 51  1  0
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 32 74  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₇H₄₂N₂O₃

Average Mass

442.6440 Da

Monoisotopic Mass

442.31954 Da

IUPAC Name

(2S)-2-hexadecanamido-3-(1H-indol-3-yl)propanoic acid

Traditional Name

(2S)-2-hexadecanamido-3-(1H-indol-3-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C27H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(30)29-25(27(31)32)20-22-21-28-24-18-16-15-17-23(22)24/h15-18,21,25,28H,2-14,19-20H2,1H3,(H,29,30)(H,31,32)/t25-/m0/s1

InChI Key

YFPVRCYDDXYINM-VWLOTQADSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
eDNA sp.	NPAtlas	16092832

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon 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-L-alpha-amino acids

Alternative Parents

Substituents

N-acyl-l-alpha-amino acid
Indolyl carboxylic acid derivative
3-alkylindole
Indole
Indole or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Carboxamide group
Secondary carboxylic acid amide
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

N-acyl amines (LMFA08020095 )

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	7.41	ALOGPS
logP	7.48	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	4.18	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	82.19 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	130.09 m³·mol⁻¹	ChemAxon
Polarizability	53.38 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA000773

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8496617

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10321153

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Trp-C16 (NP0005977)

MOL for NP0005977 (Trp-C16)

3D MOL for NP0005977 (Trp-C16)

3D SDF for NP0005977 (Trp-C16)

3D-SDF for NP0005977 (Trp-C16)

PDB for NP0005977 (Trp-C16)

3D PDB for NP0005977 (Trp-C16)

SMILES for NP0005977 (Trp-C16)

INCHI for NP0005977 (Trp-C16)

Structure for NP0005977 (Trp-C16)

3D Structure for NP0005977 (Trp-C16)