Jump To Section:

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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:58:33 UTC

Update Date

2021-09-26 23:01:11 UTC

HMDB ID

HMDB0250005

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone

Description

Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112108582D          

 35 37  0  0  0  0            999 V2000
    1.5126   -4.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -3.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034   -3.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0979   -3.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997   -4.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -4.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8905   -3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4850   -4.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942   -5.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8813   -5.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6831   -6.3229    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4850   -7.1237    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.2776   -3.9203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8721   -4.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6739   -5.2932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6647   -4.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8629   -3.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684   -2.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758   -3.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8813   -2.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0795   -1.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8721   -1.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   -2.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592   -4.8356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0518   -4.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6463   -5.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4389   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0334   -5.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8261   -5.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4205   -5.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2224   -6.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4297   -6.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8353   -6.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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  2  0  0  0  0
 19 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
M  CHG  2  12   1  13  -1
M  END

HMDB0250005
     RDKit          3D
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone
 61 63  0  0  0  0  0  0  0  0999 V2000
    6.4904    2.8347    1.1504 N   0  0  0  0  0  2  0  0  0  0  0  0
    5.8285    2.1885    0.3232 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.9487    1.4946   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5293    1.5841    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291    2.7277    0.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643    0.5024   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258   -0.6256    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1302   -1.2519    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2032   -0.8088    1.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4684   -1.3813    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6557   -2.4260    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5727   -2.8745   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -2.2953   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    0.9936    0.2520 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097    0.6349   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534   -0.1150   -1.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363    1.1358   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483    2.3474   -1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056    3.4394   -0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5259    3.5701   -1.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765    4.6277   -1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426    5.5569   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377    5.4266    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325    4.3820    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581    0.0578   -0.6149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001   -0.3918    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1514    0.1148    1.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9778   -1.4228   -0.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312   -1.8656    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7538   -2.9501    0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8102   -3.4677    1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5737   -4.4874    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2861   -5.0134   -0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2241   -4.4818   -1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4634   -3.4593   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2794    0.7875   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148    0.0496   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959   -0.2857    1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507   -1.4091    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0736    0.0079    2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721   -0.9723    2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6346   -2.8618    0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7740   -3.7003   -0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454   -2.7127   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051    1.6167    1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    1.4163    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403    2.0389   -2.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5718    2.7280   -0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422    2.8612   -2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578    4.7152   -2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275    6.3916   -0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509    6.1414    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130    4.2544    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246   -0.3681   -1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301   -2.2218    1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5094   -0.9768    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0910   -3.1093    2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4094   -4.8888    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8670   -5.8108   -1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0046   -4.8936   -2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6395   -3.0981   -1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  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
 17 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 13  8  1  0
 24 19  1  0
 35 30  1  0
  3 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 29 55  1  0
 29 56  1  0
 31 57  1  0
 32 58  1  0
 33 59  1  0
 34 60  1  0
 35 61  1  0
M  CHG  2   1  -1   2   1
M  END

  Mrv1652309112108582D          

 35 37  0  0  0  0            999 V2000
    1.5126   -4.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -3.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034   -3.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0979   -3.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997   -4.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -4.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8905   -3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4850   -4.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942   -5.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8813   -5.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6831   -6.3229    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4850   -7.1237    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.2776   -3.9203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8721   -4.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6739   -5.2932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6647   -4.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8629   -3.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684   -2.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758   -3.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8813   -2.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0795   -1.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8721   -1.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   -2.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592   -4.8356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0518   -4.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6463   -5.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4389   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0334   -5.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8261   -5.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4205   -5.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2224   -6.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4297   -6.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8353   -6.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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  2  0  0  0  0
 19 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
M  CHG  2  12   1  13  -1
M  END
> <DATABASE_ID>
HMDB0250005

> <DATABASE_NAME>
hmdb

> <SMILES>
[N-]=[N+]=CC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H26N4O4/c28-29-18-25(32)23(16-20-10-4-1-5-11-20)30-26(33)24(17-21-12-6-2-7-13-21)31-27(34)35-19-22-14-8-3-9-15-22/h1-15,18,23-24H,16-17,19H2,(H,30,33)(H,31,34)

> <INCHI_KEY>
JIFSOVRQDDYNAH-UHFFFAOYSA-N

> <FORMULA>
C27H26N4O4

> <MOLECULAR_WEIGHT>
470.529

> <EXACT_MASS>
470.195405333

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
49.346458211276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl N-{1-[(4-diazo-3-oxo-1-phenylbutan-2-yl)carbamoyl]-2-phenylethyl}carbamate

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.2709888461240544

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.468202927023437

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.97115110008121

> <JCHEM_PKA_STRONGEST_BASIC>
-4.514587683396

> <JCHEM_POLAR_SURFACE_AREA>
101.57000000000001

> <JCHEM_REFRACTIVITY>
129.82010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl N-{1-[(4-diazo-3-oxo-1-phenylbutan-2-yl)carbamoyl]-2-phenylethyl}carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250005
     RDKit          3D
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone
 61 63  0  0  0  0  0  0  0  0999 V2000
    6.4904    2.8347    1.1504 N   0  0  0  0  0  2  0  0  0  0  0  0
    5.8285    2.1885    0.3232 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.9487    1.4946   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5293    1.5841    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291    2.7277    0.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643    0.5024   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258   -0.6256    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1302   -1.2519    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2032   -0.8088    1.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4684   -1.3813    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6557   -2.4260    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5727   -2.8745   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -2.2953   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    0.9936    0.2520 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097    0.6349   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534   -0.1150   -1.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363    1.1358   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483    2.3474   -1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056    3.4394   -0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5259    3.5701   -1.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765    4.6277   -1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426    5.5569   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377    5.4266    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325    4.3820    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581    0.0578   -0.6149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001   -0.3918    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1514    0.1148    1.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9778   -1.4228   -0.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312   -1.8656    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7538   -2.9501    0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8102   -3.4677    1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5737   -4.4874    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2861   -5.0134   -0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2241   -4.4818   -1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4634   -3.4593   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2794    0.7875   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148    0.0496   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959   -0.2857    1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507   -1.4091    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0736    0.0079    2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721   -0.9723    2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6346   -2.8618    0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7740   -3.7003   -0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454   -2.7127   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051    1.6167    1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    1.4163    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403    2.0389   -2.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5718    2.7280   -0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422    2.8612   -2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578    4.7152   -2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275    6.3916   -0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509    6.1414    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130    4.2544    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246   -0.3681   -1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301   -2.2218    1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5094   -0.9768    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0910   -3.1093    2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4094   -4.8888    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8670   -5.8108   -1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0046   -4.8936   -2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6395   -3.0981   -1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  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
 17 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 13  8  1  0
 24 19  1  0
 35 30  1  0
  3 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 29 55  1  0
 29 56  1  0
 31 57  1  0
 32 58  1  0
 33 59  1  0
 34 60  1  0
 35 61  1  0
M  CHG  2   1  -1   2   1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.824  -7.959   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.193  -6.464   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.673  -6.037   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.783  -7.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.413  -8.599   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.933  -9.026   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.262  -6.677   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.372  -7.745   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.522  -9.667   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.112 -10.308   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       8.742 -11.803   0.000  0.00  0.00           N+1
HETATM   13  N   UNK     0       8.372 -13.298   0.000  0.00  0.00           N-1
HETATM   14  N   UNK     0       9.852  -7.318   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      10.961  -8.386   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.591  -9.881   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.441  -7.959   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.811  -6.464   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.701  -5.396   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.221  -5.823   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.112  -4.755   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.482  -3.260   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.961  -2.833   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.071  -3.901   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      13.551  -9.026   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      15.030  -8.599   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      15.400  -7.104   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      16.140  -9.667   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      17.619  -9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.729 -10.308   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.209  -9.881   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.318 -10.948   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.948 -12.443   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.469 -12.871   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.359 -11.803   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    8   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   17   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

COMPND    HMDB0250005
HETATM    1  N1  UNL     1       6.490   2.835   1.150  1.00  0.00           N1-
HETATM    2  N2  UNL     1       5.828   2.189   0.323  1.00  0.00           N1+
HETATM    3  C1  UNL     1       4.949   1.495  -0.232  1.00  0.00           C  
HETATM    4  C2  UNL     1       3.529   1.584   0.064  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.129   2.728   0.456  1.00  0.00           O  
HETATM    6  C3  UNL     1       2.564   0.502  -0.052  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.826  -0.626   0.937  1.00  0.00           C  
HETATM    8  C5  UNL     1       4.130  -1.252   0.796  1.00  0.00           C  
HETATM    9  C6  UNL     1       5.203  -0.809   1.528  1.00  0.00           C  
HETATM   10  C7  UNL     1       6.468  -1.381   1.415  1.00  0.00           C  
HETATM   11  C8  UNL     1       6.656  -2.426   0.543  1.00  0.00           C  
HETATM   12  C9  UNL     1       5.573  -2.874  -0.197  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.314  -2.295  -0.076  1.00  0.00           C  
HETATM   14  N3  UNL     1       1.222   0.994   0.252  1.00  0.00           N  
HETATM   15  C11 UNL     1       0.110   0.635  -0.547  1.00  0.00           C  
HETATM   16  O2  UNL     1       0.253  -0.115  -1.536  1.00  0.00           O  
HETATM   17  C12 UNL     1      -1.236   1.136  -0.222  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.548   2.347  -1.068  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.606   3.439  -0.859  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.526   3.570  -1.663  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.377   4.628  -1.435  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.143   5.557  -0.439  1.00  0.00           C  
HETATM   23  C18 UNL     1       0.038   5.427   0.344  1.00  0.00           C  
HETATM   24  C19 UNL     1      -0.832   4.382   0.143  1.00  0.00           C  
HETATM   25  N4  UNL     1      -2.158   0.058  -0.615  1.00  0.00           N  
HETATM   26  C20 UNL     1      -3.100  -0.392   0.327  1.00  0.00           C  
HETATM   27  O3  UNL     1      -3.151   0.115   1.466  1.00  0.00           O  
HETATM   28  O4  UNL     1      -3.978  -1.423  -0.049  1.00  0.00           O  
HETATM   29  C21 UNL     1      -4.931  -1.866   0.922  1.00  0.00           C  
HETATM   30  C22 UNL     1      -5.754  -2.950   0.358  1.00  0.00           C  
HETATM   31  C23 UNL     1      -6.810  -3.468   1.063  1.00  0.00           C  
HETATM   32  C24 UNL     1      -7.574  -4.487   0.538  1.00  0.00           C  
HETATM   33  C25 UNL     1      -7.286  -5.013  -0.724  1.00  0.00           C  
HETATM   34  C26 UNL     1      -6.224  -4.482  -1.415  1.00  0.00           C  
HETATM   35  C27 UNL     1      -5.463  -3.459  -0.880  1.00  0.00           C  
HETATM   36  H1  UNL     1       5.279   0.788  -0.979  1.00  0.00           H  
HETATM   37  H2  UNL     1       2.515   0.050  -1.060  1.00  0.00           H  
HETATM   38  H3  UNL     1       2.596  -0.286   1.968  1.00  0.00           H  
HETATM   39  H4  UNL     1       2.051  -1.409   0.685  1.00  0.00           H  
HETATM   40  H5  UNL     1       5.074   0.008   2.223  1.00  0.00           H  
HETATM   41  H6  UNL     1       7.272  -0.972   2.032  1.00  0.00           H  
HETATM   42  H7  UNL     1       7.635  -2.862   0.464  1.00  0.00           H  
HETATM   43  H8  UNL     1       5.774  -3.700  -0.868  1.00  0.00           H  
HETATM   44  H9  UNL     1       3.545  -2.713  -0.689  1.00  0.00           H  
HETATM   45  H10 UNL     1       1.105   1.617   1.076  1.00  0.00           H  
HETATM   46  H11 UNL     1      -1.397   1.416   0.825  1.00  0.00           H  
HETATM   47  H12 UNL     1      -1.540   2.039  -2.141  1.00  0.00           H  
HETATM   48  H13 UNL     1      -2.572   2.728  -0.791  1.00  0.00           H  
HETATM   49  H14 UNL     1       0.742   2.861  -2.453  1.00  0.00           H  
HETATM   50  H15 UNL     1       2.258   4.715  -2.074  1.00  0.00           H  
HETATM   51  H16 UNL     1       1.827   6.392  -0.270  1.00  0.00           H  
HETATM   52  H17 UNL     1      -0.151   6.141   1.118  1.00  0.00           H  
HETATM   53  H18 UNL     1      -1.713   4.254   0.746  1.00  0.00           H  
HETATM   54  H19 UNL     1      -2.125  -0.368  -1.559  1.00  0.00           H  
HETATM   55  H20 UNL     1      -4.330  -2.222   1.805  1.00  0.00           H  
HETATM   56  H21 UNL     1      -5.509  -0.977   1.223  1.00  0.00           H  
HETATM   57  H22 UNL     1      -7.091  -3.109   2.044  1.00  0.00           H  
HETATM   58  H23 UNL     1      -8.409  -4.889   1.109  1.00  0.00           H  
HETATM   59  H24 UNL     1      -7.867  -5.811  -1.157  1.00  0.00           H  
HETATM   60  H25 UNL     1      -6.005  -4.894  -2.394  1.00  0.00           H  
HETATM   61  H26 UNL     1      -4.640  -3.098  -1.498  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3
CONECT    3    4   36
CONECT    4    5    5    6
CONECT    6    7   14   37
CONECT    7    8   38   39
CONECT    8    9    9   13
CONECT    9   10   40
CONECT   10   11   11   41
CONECT   11   12   42
CONECT   12   13   13   43
CONECT   13   44
CONECT   14   15   45
CONECT   15   16   16   17
CONECT   17   18   25   46
CONECT   18   19   47   48
CONECT   19   20   20   24
CONECT   20   21   49
CONECT   21   22   22   50
CONECT   22   23   51
CONECT   23   24   24   52
CONECT   24   53
CONECT   25   26   54
CONECT   26   27   27   28
CONECT   28   29
CONECT   29   30   55   56
CONECT   30   31   31   35
CONECT   31   32   57
CONECT   32   33   33   58
CONECT   33   34   59
CONECT   34   35   35   60
CONECT   35   61
END

HMDB0250005
     RDKit          3D
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone
 61 63  0  0  0  0  0  0  0  0999 V2000
    6.4904    2.8347    1.1504 N   0  0  0  0  0  2  0  0  0  0  0  0
    5.8285    2.1885    0.3232 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.9487    1.4946   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5293    1.5841    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291    2.7277    0.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643    0.5024   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258   -0.6256    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1302   -1.2519    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2032   -0.8088    1.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4684   -1.3813    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6557   -2.4260    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5727   -2.8745   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -2.2953   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    0.9936    0.2520 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097    0.6349   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534   -0.1150   -1.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363    1.1358   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483    2.3474   -1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056    3.4394   -0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5259    3.5701   -1.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765    4.6277   -1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426    5.5569   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377    5.4266    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325    4.3820    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581    0.0578   -0.6149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001   -0.3918    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1514    0.1148    1.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9778   -1.4228   -0.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312   -1.8656    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7538   -2.9501    0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8102   -3.4677    1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5737   -4.4874    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2861   -5.0134   -0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2241   -4.4818   -1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4634   -3.4593   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2794    0.7875   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148    0.0496   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959   -0.2857    1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507   -1.4091    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0736    0.0079    2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721   -0.9723    2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6346   -2.8618    0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7740   -3.7003   -0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454   -2.7127   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051    1.6167    1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    1.4163    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403    2.0389   -2.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5718    2.7280   -0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422    2.8612   -2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578    4.7152   -2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275    6.3916   -0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509    6.1414    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130    4.2544    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246   -0.3681   -1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301   -2.2218    1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5094   -0.9768    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0910   -3.1093    2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4094   -4.8888    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8670   -5.8108   -1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0046   -4.8936   -2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6395   -3.0981   -1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  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
 17 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 13  8  1  0
 24 19  1  0
 35 30  1  0
  3 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 29 55  1  0
 29 56  1  0
 31 57  1  0
 32 58  1  0
 33 59  1  0
 34 60  1  0
 35 61  1  0
M  CHG  2   1  -1   2   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{[(benzyloxy)(hydroxy)methylidene]amino}-N-(4-diazo-3-oxo-1-phenylbutan-2-yl)-3-phenylpropanimidate	HMDB

Chemical Formula

C₂₇H₂₆N₄O₄

Average Molecular Weight

470.529

Monoisotopic Molecular Weight

470.195405333

IUPAC Name

benzyl N-{1-[(4-diazo-3-oxo-1-phenylbutan-2-yl)carbamoyl]-2-phenylethyl}carbamate

Traditional Name

benzyl N-{1-[(4-diazo-3-oxo-1-phenylbutan-2-yl)carbamoyl]-2-phenylethyl}carbamate

CAS Registry Number

Not Available

SMILES

[N-]=[N+]=CC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1

InChI Identifier

InChI=1S/C27H26N4O4/c28-29-18-25(32)23(16-20-10-4-1-5-11-20)30-26(33)24(17-21-12-6-2-7-13-21)31-27(34)35-19-22-14-8-3-9-15-22/h1-15,18,23-24H,16-17,19H2,(H,30,33)(H,31,34)

InChI Key

JIFSOVRQDDYNAH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
Alpha-amino acid amide
Benzyloxycarbonyl
Amphetamine or derivatives
Fatty acyl
Benzenoid
Alpha-diazo ketone
Fatty amide
Monocyclic benzene moiety
Carbamic acid ester
Diazo compound
Secondary carboxylic acid amide
Carbonic acid derivative
Ketone
Carboxamide group
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic zwitterion
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	3.06	ALOGPS
logP	3.27	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	8.97	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	101.57 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	129.82 m³·mol⁻¹	ChemAxon
Polarizability	49.35 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]+	198.961	30932474
DeepCCS	[M-H]-	196.566	30932474
DeepCCS	[M-2H]-	229.45	30932474
DeepCCS	[M+Na]+	204.874	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone	[N-]=[N+]=CC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1	5272.7	Standard polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone	[N-]=[N+]=CC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1	2763.5	Standard non polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone	[N-]=[N+]=CC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1	3692.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,1TMS,isomer #1	C[Si](C)(C)OC(C=[N+]=[N-])=C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1	4112.7	Semi standard non polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,1TMS,isomer #1	C[Si](C)(C)OC(C=[N+]=[N-])=C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1	3748.0	Standard non polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,1TMS,isomer #1	C[Si](C)(C)OC(C=[N+]=[N-])=C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1	5291.2	Standard polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,1TMS,isomer #2	C[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)C=[N+]=[N-]	3857.9	Semi standard non polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,1TMS,isomer #2	C[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)C=[N+]=[N-]	3685.5	Standard non polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,1TMS,isomer #2	C[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)C=[N+]=[N-]	5166.6	Standard polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,1TMS,isomer #3	C[Si](C)(C)N(C(=O)OCC1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)C=[N+]=[N-]	3811.3	Semi standard non polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,1TMS,isomer #3	C[Si](C)(C)N(C(=O)OCC1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)C=[N+]=[N-]	3710.8	Standard non polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,1TMS,isomer #3	C[Si](C)(C)N(C(=O)OCC1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)C=[N+]=[N-]	5193.0	Standard polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,2TMS,isomer #1	C[Si](C)(C)OC(C=[N+]=[N-])=C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	3942.4	Semi standard non polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,2TMS,isomer #1	C[Si](C)(C)OC(C=[N+]=[N-])=C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	3371.0	Standard non polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,2TMS,isomer #1	C[Si](C)(C)OC(C=[N+]=[N-])=C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	4886.4	Standard polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,2TMS,isomer #2	C[Si](C)(C)OC(C=[N+]=[N-])=C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C	3983.4	Semi standard non polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,2TMS,isomer #2	C[Si](C)(C)OC(C=[N+]=[N-])=C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C	3630.8	Standard non polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,2TMS,isomer #2	C[Si](C)(C)OC(C=[N+]=[N-])=C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C	4982.0	Standard polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,2TMS,isomer #3	C[Si](C)(C)N(C(=O)OCC1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)N(C(CC1=CC=CC=C1)C(=O)C=[N+]=[N-])[Si](C)(C)C	3705.2	Semi standard non polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,2TMS,isomer #3	C[Si](C)(C)N(C(=O)OCC1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)N(C(CC1=CC=CC=C1)C(=O)C=[N+]=[N-])[Si](C)(C)C	3638.2	Standard non polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,2TMS,isomer #3	C[Si](C)(C)N(C(=O)OCC1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)N(C(CC1=CC=CC=C1)C(=O)C=[N+]=[N-])[Si](C)(C)C	4836.7	Standard polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,3TMS,isomer #1	C[Si](C)(C)OC(C=[N+]=[N-])=C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3824.9	Semi standard non polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,3TMS,isomer #1	C[Si](C)(C)OC(C=[N+]=[N-])=C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3361.8	Standard non polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,3TMS,isomer #1	C[Si](C)(C)OC(C=[N+]=[N-])=C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	4616.0	Standard polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C=[N+]=[N-])=C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1	4335.8	Semi standard non polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C=[N+]=[N-])=C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1	3938.2	Standard non polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C=[N+]=[N-])=C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1	5279.6	Standard polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)C=[N+]=[N-]	4083.7	Semi standard non polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)C=[N+]=[N-]	3868.6	Standard non polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)C=[N+]=[N-]	5114.0	Standard polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)OCC1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)C=[N+]=[N-]	4048.4	Semi standard non polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)OCC1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)C=[N+]=[N-]	3892.4	Standard non polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)OCC1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)C=[N+]=[N-]	5129.5	Standard polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C=[N+]=[N-])=C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4336.8	Semi standard non polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C=[N+]=[N-])=C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3702.1	Standard non polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C=[N+]=[N-])=C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4853.0	Standard polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(C=[N+]=[N-])=C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4403.6	Semi standard non polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(C=[N+]=[N-])=C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3970.9	Standard non polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(C=[N+]=[N-])=C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4959.3	Standard polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)OCC1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)N(C(CC1=CC=CC=C1)C(=O)C=[N+]=[N-])[Si](C)(C)C(C)(C)C	4180.9	Semi standard non polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)OCC1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)N(C(CC1=CC=CC=C1)C(=O)C=[N+]=[N-])[Si](C)(C)C(C)(C)C	3987.9	Standard non polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)OCC1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)N(C(CC1=CC=CC=C1)C(=O)C=[N+]=[N-])[Si](C)(C)C(C)(C)C	4793.9	Standard polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C=[N+]=[N-])=C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4445.0	Semi standard non polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C=[N+]=[N-])=C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3836.5	Standard non polar	33892256
Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C=[N+]=[N-])=C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4647.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udl-9084400000-34663e0b927fcad0048d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

35788426

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44135202

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone (HMDB0250005)

MOL for HMDB0250005 (Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone)

3D MOL for HMDB0250005 (Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone)

3D SDF for HMDB0250005 (Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone)

3D-SDF for HMDB0250005 (Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone)

PDB for HMDB0250005 (Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone)

3D PDB for HMDB0250005 (Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone)

SMILES for HMDB0250005 (Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone)

INCHI for HMDB0250005 (Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone)

Structure for HMDB0250005 (Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone)

3D Structure for HMDB0250005 (Benzyloxycarbonylphenylalanylphenylalanine diazomethyl ketone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra