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Showing metabocard for Decanoyl-arg-val-lys-arg-chloromethylketone (HMDB0244677)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:49:17 UTC
Update Date2021-09-26 22:52:35 UTC
HMDB IDHMDB0244677
Secondary Accession NumbersNone
Metabolite Identification
Common NameDecanoyl-arg-val-lys-arg-chloromethylketone
DescriptionN-(1-{[1-({5-amino-1-[(6-carbamimidamido-1-chloro-2-oxohexan-3-yl)-C-hydroxycarbonimidoyl]pentyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}-4-carbamimidamidobutyl)decanimidic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on N-(1-{[1-({5-amino-1-[(6-carbamimidamido-1-chloro-2-oxohexan-3-yl)-C-hydroxycarbonimidoyl]pentyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}-4-carbamimidamidobutyl)decanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Decanoyl-arg-val-lys-arg-chloromethylketone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Decanoyl-arg-val-lys-arg-chloromethylketone 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244677 (Decanoyl-arg-val-lys-arg-chloromethylketone)


  Mrv1652309102123492D          

 51 50  0  0  0  0            999 V2000
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
Download

3D MOL for HMDB0244677 (Decanoyl-arg-val-lys-arg-chloromethylketone)

HMDB0244677
     RDKit          3D
Decanoyl-arg-val-lys-arg-chloromethylketone
117116  0  0  0  0  0  0  0  0999 V2000
   13.1222    1.5953   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3072    2.2276    0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7106    3.5429    0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7851    3.4586   -0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6396    2.5213   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7871    2.9112    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6835    1.8420    0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7905    2.0971    1.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7362    1.0390    2.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044    0.9721    0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563    1.7617   -0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0728   -2.6816   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565   -3.1399    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261   -4.6060    0.3286 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0802   -6.5149    1.2883 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656   -4.2842    1.7286 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493    0.0116    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2738    0.2706   -0.1723 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3681    3.9192    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8332   -0.6755    1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2658   -4.4508    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0244677 (Decanoyl-arg-val-lys-arg-chloromethylketone)


  Mrv1652309102123492D          

 51 50  0  0  0  0            999 V2000
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    6.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    6.6217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    5.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    5.3842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    5.3842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    9.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    9.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    9.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    6.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    5.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    5.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    4.5592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7598    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4743    8.2717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7598    7.0342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    9.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    9.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    9.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730   10.3342    0.0000 Cl  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  2  0  0  0  0
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 13 21  1  0  0  0  0
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 24 25  1  0  0  0  0
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 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
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 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 40 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244677

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C34H66ClN11O5/c1-4-5-6-7-8-9-10-18-28(48)43-25(17-14-21-42-34(39)40)31(50)46-29(23(2)3)32(51)45-26(15-11-12-19-36)30(49)44-24(27(47)22-35)16-13-20-41-33(37)38/h23-26,29H,4-22,36H2,1-3H3,(H,43,48)(H,44,49)(H,45,51)(H,46,50)(H4,37,38,41)(H4,39,40,42)

> <INCHI_KEY>
NHBJTTGFHCHQHS-UHFFFAOYSA-N

> <FORMULA>
C34H66ClN11O5

> <MOLECULAR_WEIGHT>
744.42

> <EXACT_MASS>
743.493692

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
83.40506478797477

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{1-[(1-{[5-amino-1-({1-chloro-6-[(diaminomethylidene)amino]-2-oxohexan-3-yl}carbamoyl)pentyl]carbamoyl}-2-methylpropyl)carbamoyl]-4-[(diaminomethylidene)amino]butyl}decanamide

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
0.7717729508310404

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
12.602108329050985

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.049022946753967

> <JCHEM_PKA_STRONGEST_BASIC>
11.301873404802338

> <JCHEM_POLAR_SURFACE_AREA>
288.29

> <JCHEM_REFRACTIVITY>
199.54530000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{1-[(1-{[5-amino-1-({1-chloro-6-[(diaminomethylidene)amino]-2-oxohexan-3-yl}carbamoyl)pentyl]carbamoyl}-2-methylpropyl)carbamoyl]-4-[(diaminomethylidene)amino]butyl}decanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0244677 (Decanoyl-arg-val-lys-arg-chloromethylketone)

HMDB0244677
     RDKit          3D
Decanoyl-arg-val-lys-arg-chloromethylketone
117116  0  0  0  0  0  0  0  0999 V2000
   13.1222    1.5953   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3072    2.2276    0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7106    3.5429    0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7851    3.4586   -0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6396    2.5213   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7871    2.9112    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6835    1.8420    0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7905    2.0971    1.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7362    1.0390    2.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044    0.9721    0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563    1.7617   -0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0685    0.9139 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173   -0.1696   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0336   -1.2583   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0728   -2.6816   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565   -3.1399    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261   -4.6060    0.3286 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192   -5.1187    1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802   -6.5149    1.2883 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656   -4.2842    1.7286 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493    0.0116    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403   -0.1016    1.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738    0.2706   -0.1723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219    0.5339   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160   -0.7097   -0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869   -1.7646   -1.2371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686   -0.6076   -0.5489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1869   -1.6322   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1884   -2.5129    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1641   -3.6500    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2672   -4.5256    1.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2873   -5.6156    1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4600   -6.5011    2.5693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4829   -0.8649   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4659   -0.0627   -1.7037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6078   -0.9511    0.0768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7970   -0.1159   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3637    1.2783    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3877    2.3681   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6254    3.6737    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4204    4.8233    0.1338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6560    5.0285    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5965    3.9993    0.4089 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1508    6.3775    0.0532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4660   -0.4708   -1.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9068   -1.3590   -2.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7141    0.0454   -1.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5106    0.9732   -3.4724 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    1.0496   -2.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    2.3243   -2.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776   -0.0460   -3.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7179    0.7702    0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4670    1.1179   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8437    2.3127   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0010    2.4436    1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5615    1.5234    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5479    4.2181    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1688    4.0135    1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3325    3.0957   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3728    4.4550   -0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9667    2.6127   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9238    1.4676   -0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3816    2.8307    1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3681    3.9192    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2215    0.8906    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1283    1.9169   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2491    3.0781    1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3274    2.1037    2.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2638    0.0388    2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412    1.1224    2.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332   -0.6755    1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9539    0.8284   -0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0063   -1.0727   -1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2832   -1.1613   -1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334   -3.3084   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840   -3.0919   -0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297   -2.7854   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944   -2.7186    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672   -6.9375    2.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6912   -7.1188    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914   -3.5745    2.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658   -4.4508    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923    0.2543    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229    1.2650   -0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846    0.3595   -0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0854   -2.3202   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3424   -1.9065    1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472   -2.9470    0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1151   -3.3497    0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7034   -4.3005   -0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2956   -5.0376    1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4913   -3.9654    2.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2746   -5.1338    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9856   -6.1707    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1884   -7.2223    2.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5995   -7.0602    2.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6905   -1.5589    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5285   -0.3547    0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9383    1.4258    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5145    1.5922   -0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1530    2.2155    0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7637    2.4861   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7735    3.7797   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1108    3.5547    1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9227    3.4424   -0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9212    3.8419    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1444    6.5310   -0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5046    7.1846    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4597   -0.8028   -2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2321    0.6821   -1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309    1.3222   -2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900    2.1355   -3.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183    2.6804   -1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035    3.1796   -2.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    0.3526   -4.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348   -0.8477   -2.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3890   -0.5642   -3.6157 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
  8  9  1  0
  9 10  1  0
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 50112  1  0
 50113  1  0
 50114  1  0
 51115  1  0
 51116  1  0
 51117  1  0
M  END
Download

PDB for HMDB0244677 (Decanoyl-arg-val-lys-arg-chloromethylketone)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      24.076  15.440   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.744  15.440   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.077  14.670   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.411  15.440   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.745  14.670   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      32.078  15.440   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      33.412  14.670   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.746  15.440   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      36.079  14.670   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      36.079  13.130   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      37.413  15.440   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      38.747  14.670   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      38.747  13.130   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.080  12.360   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.414  13.130   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      42.748  12.360   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      42.748  10.820   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      41.414  10.050   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      44.082  10.050   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      40.080  15.440   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      40.080  16.980   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      41.414  14.670   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      42.748  15.440   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      42.748  16.980   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      44.082  17.750   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      41.414  17.750   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      44.082  14.670   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      44.082  13.130   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      45.415  15.440   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      46.749  14.670   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      46.749  13.130   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      48.083  12.360   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      48.083  10.820   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      49.416  10.050   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      49.416   8.510   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      48.083  15.440   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      48.083  16.980   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      49.416  14.670   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      50.750  15.440   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      52.084  14.670   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      53.417  15.440   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      54.751  14.670   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      56.085  15.440   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      57.418  14.670   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      58.752  15.440   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      57.418  13.130   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      50.750  16.980   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      52.084  17.750   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      49.416  17.750   0.000  0.00  0.00           C+0
HETATM   51 Cl   UNK     0      49.416  19.290   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   13   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   24   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   31   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   48                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   40   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  100    0
END
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3D PDB for HMDB0244677 (Decanoyl-arg-val-lys-arg-chloromethylketone)

COMPND    HMDB0244677
HETATM    1  C1  UNL     1      13.122   1.595  -0.261  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.307   2.228   0.837  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.711   3.543   0.431  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.785   3.459  -0.760  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.640   2.521  -0.519  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.787   2.911   0.659  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.683   1.842   0.756  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.791   2.097   1.922  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.736   1.039   2.016  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.804   0.972   0.888  1.00  0.00           C  
HETATM   11  O1  UNL     1       4.856   1.762  -0.053  1.00  0.00           O  
HETATM   12  N1  UNL     1       3.793  -0.069   0.914  1.00  0.00           N  
HETATM   13  C11 UNL     1       2.817  -0.170  -0.148  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.034  -1.258  -1.068  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.073  -2.682  -0.745  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.157  -3.140   0.190  1.00  0.00           C  
HETATM   17  N2  UNL     1       4.126  -4.606   0.329  1.00  0.00           N  
HETATM   18  C15 UNL     1       3.219  -5.119   1.069  1.00  0.00           C  
HETATM   19  N3  UNL     1       3.080  -6.515   1.288  1.00  0.00           N  
HETATM   20  N4  UNL     1       2.266  -4.284   1.729  1.00  0.00           N  
HETATM   21  C16 UNL     1       1.449   0.012   0.453  1.00  0.00           C  
HETATM   22  O2  UNL     1       1.540  -0.102   1.762  1.00  0.00           O  
HETATM   23  N5  UNL     1       0.274   0.271  -0.172  1.00  0.00           N  
HETATM   24  C17 UNL     1      -0.922   0.534  -0.805  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.816  -0.710  -0.882  1.00  0.00           C  
HETATM   26  O3  UNL     1      -1.287  -1.765  -1.237  1.00  0.00           O  
HETATM   27  N6  UNL     1      -3.169  -0.608  -0.549  1.00  0.00           N  
HETATM   28  C19 UNL     1      -4.187  -1.632  -0.568  1.00  0.00           C  
HETATM   29  C20 UNL     1      -4.188  -2.513   0.648  1.00  0.00           C  
HETATM   30  C21 UNL     1      -5.164  -3.650   0.500  1.00  0.00           C  
HETATM   31  C22 UNL     1      -5.267  -4.526   1.731  1.00  0.00           C  
HETATM   32  C23 UNL     1      -6.287  -5.616   1.445  1.00  0.00           C  
HETATM   33  N7  UNL     1      -6.460  -6.501   2.569  1.00  0.00           N  
HETATM   34  C24 UNL     1      -5.483  -0.865  -0.725  1.00  0.00           C  
HETATM   35  O4  UNL     1      -5.466  -0.063  -1.704  1.00  0.00           O  
HETATM   36  N8  UNL     1      -6.608  -0.951   0.077  1.00  0.00           N  
HETATM   37  C25 UNL     1      -7.797  -0.116  -0.173  1.00  0.00           C  
HETATM   38  C26 UNL     1      -7.364   1.278   0.049  1.00  0.00           C  
HETATM   39  C27 UNL     1      -8.388   2.368  -0.104  1.00  0.00           C  
HETATM   40  C28 UNL     1      -7.625   3.674   0.232  1.00  0.00           C  
HETATM   41  N9  UNL     1      -8.420   4.823   0.134  1.00  0.00           N  
HETATM   42  C29 UNL     1      -9.656   5.028   0.199  1.00  0.00           C  
HETATM   43  N10 UNL     1     -10.596   3.999   0.409  1.00  0.00           N  
HETATM   44  N11 UNL     1     -10.151   6.378   0.053  1.00  0.00           N  
HETATM   45  C30 UNL     1      -8.466  -0.471  -1.405  1.00  0.00           C  
HETATM   46  O5  UNL     1      -7.907  -1.359  -2.095  1.00  0.00           O  
HETATM   47  C31 UNL     1      -9.714   0.045  -1.977  1.00  0.00           C  
HETATM   48 CL1  UNL     1      -9.511   0.973  -3.472  1.00  0.00          CL  
HETATM   49  C32 UNL     1      -0.860   1.050  -2.238  1.00  0.00           C  
HETATM   50  C33 UNL     1      -0.097   2.324  -2.384  1.00  0.00           C  
HETATM   51  C34 UNL     1      -0.478  -0.046  -3.184  1.00  0.00           C  
HETATM   52  H1  UNL     1      13.718   0.770   0.258  1.00  0.00           H  
HETATM   53  H2  UNL     1      12.467   1.118  -1.036  1.00  0.00           H  
HETATM   54  H3  UNL     1      13.844   2.313  -0.660  1.00  0.00           H  
HETATM   55  H4  UNL     1      13.001   2.444   1.671  1.00  0.00           H  
HETATM   56  H5  UNL     1      11.562   1.523   1.265  1.00  0.00           H  
HETATM   57  H6  UNL     1      12.548   4.218   0.135  1.00  0.00           H  
HETATM   58  H7  UNL     1      11.169   4.013   1.278  1.00  0.00           H  
HETATM   59  H8  UNL     1      11.332   3.096  -1.627  1.00  0.00           H  
HETATM   60  H9  UNL     1      10.373   4.455  -0.935  1.00  0.00           H  
HETATM   61  H10 UNL     1       8.967   2.613  -1.421  1.00  0.00           H  
HETATM   62  H11 UNL     1       9.924   1.468  -0.457  1.00  0.00           H  
HETATM   63  H12 UNL     1       9.382   2.831   1.582  1.00  0.00           H  
HETATM   64  H13 UNL     1       8.368   3.919   0.579  1.00  0.00           H  
HETATM   65  H14 UNL     1       8.222   0.891   0.898  1.00  0.00           H  
HETATM   66  H15 UNL     1       7.128   1.917  -0.174  1.00  0.00           H  
HETATM   67  H16 UNL     1       6.249   3.078   1.797  1.00  0.00           H  
HETATM   68  H17 UNL     1       7.327   2.104   2.900  1.00  0.00           H  
HETATM   69  H18 UNL     1       6.264   0.039   2.082  1.00  0.00           H  
HETATM   70  H19 UNL     1       5.141   1.122   2.962  1.00  0.00           H  
HETATM   71  H20 UNL     1       3.833  -0.675   1.759  1.00  0.00           H  
HETATM   72  H21 UNL     1       2.954   0.828  -0.717  1.00  0.00           H  
HETATM   73  H22 UNL     1       4.006  -1.073  -1.694  1.00  0.00           H  
HETATM   74  H23 UNL     1       2.283  -1.161  -1.952  1.00  0.00           H  
HETATM   75  H24 UNL     1       3.233  -3.308  -1.688  1.00  0.00           H  
HETATM   76  H25 UNL     1       2.084  -3.092  -0.382  1.00  0.00           H  
HETATM   77  H26 UNL     1       5.130  -2.785  -0.177  1.00  0.00           H  
HETATM   78  H27 UNL     1       3.994  -2.719   1.219  1.00  0.00           H  
HETATM   79  H28 UNL     1       3.367  -6.938   2.192  1.00  0.00           H  
HETATM   80  H29 UNL     1       2.691  -7.119   0.548  1.00  0.00           H  
HETATM   81  H30 UNL     1       2.591  -3.575   2.418  1.00  0.00           H  
HETATM   82  H31 UNL     1       1.266  -4.451   1.466  1.00  0.00           H  
HETATM   83  H32 UNL     1      -0.392   0.254   1.019  1.00  0.00           H  
HETATM   84  H33 UNL     1      -1.623   1.265  -0.284  1.00  0.00           H  
HETATM   85  H34 UNL     1      -3.485   0.360  -0.230  1.00  0.00           H  
HETATM   86  H35 UNL     1      -4.085  -2.320  -1.426  1.00  0.00           H  
HETATM   87  H36 UNL     1      -4.342  -1.907   1.549  1.00  0.00           H  
HETATM   88  H37 UNL     1      -3.147  -2.947   0.754  1.00  0.00           H  
HETATM   89  H38 UNL     1      -6.115  -3.350   0.089  1.00  0.00           H  
HETATM   90  H39 UNL     1      -4.703  -4.300  -0.338  1.00  0.00           H  
HETATM   91  H40 UNL     1      -4.296  -5.038   1.857  1.00  0.00           H  
HETATM   92  H41 UNL     1      -5.491  -3.965   2.637  1.00  0.00           H  
HETATM   93  H42 UNL     1      -7.275  -5.134   1.238  1.00  0.00           H  
HETATM   94  H43 UNL     1      -5.986  -6.171   0.534  1.00  0.00           H  
HETATM   95  H44 UNL     1      -7.188  -7.222   2.292  1.00  0.00           H  
HETATM   96  H45 UNL     1      -5.600  -7.060   2.776  1.00  0.00           H  
HETATM   97  H46 UNL     1      -6.690  -1.559   0.924  1.00  0.00           H  
HETATM   98  H47 UNL     1      -8.528  -0.355   0.669  1.00  0.00           H  
HETATM   99  H48 UNL     1      -6.938   1.426   1.084  1.00  0.00           H  
HETATM  100  H49 UNL     1      -6.514   1.592  -0.630  1.00  0.00           H  
HETATM  101  H50 UNL     1      -9.153   2.216   0.675  1.00  0.00           H  
HETATM  102  H51 UNL     1      -8.764   2.486  -1.120  1.00  0.00           H  
HETATM  103  H52 UNL     1      -6.774   3.780  -0.506  1.00  0.00           H  
HETATM  104  H53 UNL     1      -7.111   3.555   1.210  1.00  0.00           H  
HETATM  105  H54 UNL     1     -10.923   3.442  -0.406  1.00  0.00           H  
HETATM  106  H55 UNL     1     -10.921   3.842   1.392  1.00  0.00           H  
HETATM  107  H56 UNL     1     -11.144   6.531  -0.224  1.00  0.00           H  
HETATM  108  H57 UNL     1      -9.505   7.185   0.227  1.00  0.00           H  
HETATM  109  H58 UNL     1     -10.460  -0.803  -2.154  1.00  0.00           H  
HETATM  110  H59 UNL     1     -10.232   0.682  -1.241  1.00  0.00           H  
HETATM  111  H60 UNL     1      -1.931   1.322  -2.531  1.00  0.00           H  
HETATM  112  H61 UNL     1       0.690   2.135  -3.176  1.00  0.00           H  
HETATM  113  H62 UNL     1       0.418   2.680  -1.484  1.00  0.00           H  
HETATM  114  H63 UNL     1      -0.704   3.180  -2.770  1.00  0.00           H  
HETATM  115  H64 UNL     1       0.030   0.353  -4.108  1.00  0.00           H  
HETATM  116  H65 UNL     1       0.135  -0.848  -2.780  1.00  0.00           H  
HETATM  117  H66 UNL     1      -1.389  -0.564  -3.616  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   55   56
CONECT    3    4   57   58
CONECT    4    5   59   60
CONECT    5    6   61   62
CONECT    6    7   63   64
CONECT    7    8   65   66
CONECT    8    9   67   68
CONECT    9   10   69   70
CONECT   10   11   11   12
CONECT   12   13   71
CONECT   13   14   21   72
CONECT   14   15   73   74
CONECT   15   16   75   76
CONECT   16   17   77   78
CONECT   17   18   18
CONECT   18   19   20
CONECT   19   79   80
CONECT   20   81   82
CONECT   21   22   22   23
CONECT   23   24   83
CONECT   24   25   49   84
CONECT   25   26   26   27
CONECT   27   28   85
CONECT   28   29   34   86
CONECT   29   30   87   88
CONECT   30   31   89   90
CONECT   31   32   91   92
CONECT   32   33   93   94
CONECT   33   95   96
CONECT   34   35   35   36
CONECT   36   37   97
CONECT   37   38   45   98
CONECT   38   39   99  100
CONECT   39   40  101  102
CONECT   40   41  103  104
CONECT   41   42   42
CONECT   42   43   44
CONECT   43  105  106
CONECT   44  107  108
CONECT   45   46   46   47
CONECT   47   48  109  110
CONECT   49   50   51  111
CONECT   50  112  113  114
CONECT   51  115  116  117
END
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SMILES for HMDB0244677 (Decanoyl-arg-val-lys-arg-chloromethylketone)

CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl
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INCHI for HMDB0244677 (Decanoyl-arg-val-lys-arg-chloromethylketone)

InChI=1S/C34H66ClN11O5/c1-4-5-6-7-8-9-10-18-28(48)43-25(17-14-21-42-34(39)40)31(50)46-29(23(2)3)32(51)45-26(15-11-12-19-36)30(49)44-24(27(47)22-35)16-13-20-41-33(37)38/h23-26,29H,4-22,36H2,1-3H3,(H,43,48)(H,44,49)(H,45,51)(H,46,50)(H4,37,38,41)(H4,39,40,42)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-(1-{[1-({5-amino-1-[(6-carbamimidamido-1-chloro-2-oxohexan-3-yl)-C-hydroxycarbonimidoyl]pentyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}-4-carbamimidamidobutyl)decanimidateGenerator
Chemical FormulaC34H66ClN11O5
Average Molecular Weight744.42
Monoisotopic Molecular Weight743.493692
IUPAC NameN-{1-[(1-{[5-amino-1-({1-chloro-6-[(diaminomethylidene)amino]-2-oxohexan-3-yl}carbamoyl)pentyl]carbamoyl}-2-methylpropyl)carbamoyl]-4-[(diaminomethylidene)amino]butyl}decanamide
Traditional NameN-{1-[(1-{[5-amino-1-({1-chloro-6-[(diaminomethylidene)amino]-2-oxohexan-3-yl}carbamoyl)pentyl]carbamoyl}-2-methylpropyl)carbamoyl]-4-[(diaminomethylidene)amino]butyl}decanamide
CAS Registry NumberNot Available
SMILES
CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl
InChI Identifier
InChI=1S/C34H66ClN11O5/c1-4-5-6-7-8-9-10-18-28(48)43-25(17-14-21-42-34(39)40)31(50)46-29(23(2)3)32(51)45-26(15-11-12-19-36)30(49)44-24(27(47)22-35)16-13-20-41-33(37)38/h23-26,29H,4-22,36H2,1-3H3,(H,43,48)(H,44,49)(H,45,51)(H,46,50)(H4,37,38,41)(H4,39,40,42)
InChI KeyNHBJTTGFHCHQHS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • N-acyl-alpha amino acid or derivatives
  • Valine or derivatives
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • N-acyl-amine
  • Fatty amide
  • Fatty acyl
  • Alpha-haloketone
  • Alpha-chloroketone
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Guanidine
  • Ketone
  • Amino acid or derivatives
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Alkyl chloride
  • Organohalogen compound
  • Primary aliphatic amine
  • Organochloride
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Carbonyl group
  • Hydrocarbon derivative
  • Amine
  • Organic oxide
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alkyl halide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.52ALOGPS
logP0.77ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)12.05ChemAxon
pKa (Strongest Basic)11.3ChemAxon
Physiological Charge3ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area288.29 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity199.55 m³·mol⁻¹ChemAxon
Polarizability83.41 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+267.83630932474
DeepCCS[M-H]-265.90930932474
DeepCCS[M-2H]-299.15230932474
DeepCCS[M+Na]+273.57630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Decanoyl-arg-val-lys-arg-chloromethylketoneCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl5513.6Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketoneCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl4549.6Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketoneCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl6336.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Decanoyl-arg-val-lys-arg-chloromethylketone,1TMS,isomer #1CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)C(C)C6078.1Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TMS,isomer #1CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)C(C)C4869.5Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TMS,isomer #1CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)C(C)C12141.4Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TMS,isomer #2CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)C(C)C5950.0Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TMS,isomer #2CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)C(C)C5093.8Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TMS,isomer #2CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)C(C)C12058.8Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TMS,isomer #3CCCCCCCCCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C6097.5Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TMS,isomer #3CCCCCCCCCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C5193.9Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TMS,isomer #3CCCCCCCCCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C11996.1Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TMS,isomer #4CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN[Si](C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C6098.7Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TMS,isomer #4CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN[Si](C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C5239.5Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TMS,isomer #4CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN[Si](C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C11849.4Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TMS,isomer #5CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)C(C)C6098.9Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TMS,isomer #5CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)C(C)C5194.0Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TMS,isomer #5CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)C(C)C11996.1Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TMS,isomer #6CCCCCCCCCC(=O)N(C(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C)[Si](C)(C)C5842.1Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TMS,isomer #6CCCCCCCCCC(=O)N(C(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C)[Si](C)(C)C5139.6Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TMS,isomer #6CCCCCCCCCC(=O)N(C(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C)[Si](C)(C)C12079.3Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TMS,isomer #7CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)N(C(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C)[Si](C)(C)C5846.1Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TMS,isomer #7CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)N(C(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C)[Si](C)(C)C5088.2Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TMS,isomer #7CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)N(C(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C)[Si](C)(C)C12031.6Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TMS,isomer #8CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)N(C(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C(C)C5856.0Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TMS,isomer #8CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)N(C(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C(C)C5097.2Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TMS,isomer #8CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)N(C(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C(C)C12036.1Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TMS,isomer #9CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C(C)C5860.9Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TMS,isomer #9CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C(C)C5087.3Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TMS,isomer #9CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C(C)C12047.7Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #1CCCCCCCCCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)C(C)C6104.1Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #1CCCCCCCCCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)C(C)C4718.5Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #1CCCCCCCCCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)C(C)C11793.7Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #10CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=CCl)O[Si](C)(C)C)C(C)C5961.6Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #10CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=CCl)O[Si](C)(C)C)C(C)C5003.0Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #10CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=CCl)O[Si](C)(C)C)C(C)C11692.1Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #11CCCCCCCCCC(=O)N(C(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)C(C)C)[Si](C)(C)C5718.4Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #11CCCCCCCCCC(=O)N(C(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)C(C)C)[Si](C)(C)C5027.3Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #11CCCCCCCCCC(=O)N(C(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)C(C)C)[Si](C)(C)C11830.4Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #12CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)N(C(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)C(C)C)[Si](C)(C)C5728.6Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #12CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)N(C(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)C(C)C)[Si](C)(C)C4992.4Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #12CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)N(C(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)C(C)C)[Si](C)(C)C11780.5Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #13CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)N(C(CCCCN)C(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C(C)C5728.4Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #13CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)N(C(CCCCN)C(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C(C)C4992.0Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #13CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)N(C(CCCCN)C(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C(C)C11786.7Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #14CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)N(C(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C(C)C5723.6Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #14CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)N(C(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C(C)C4962.4Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #14CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)N(C(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C(C)C11803.9Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #15CCCCCCCCCC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C6157.6Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #15CCCCCCCCCC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C5025.7Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #15CCCCCCCCCC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C11431.6Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #16CCCCCCCCCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(C(=O)NC(CCCCN[Si](C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C6117.7Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #16CCCCCCCCCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(C(=O)NC(CCCCN[Si](C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C5230.7Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #16CCCCCCCCCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(C(=O)NC(CCCCN[Si](C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C11460.9Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #17CCCCCCCCCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)C(C)C6089.7Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #17CCCCCCCCCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)C(C)C5172.9Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #17CCCCCCCCCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)C(C)C11575.1Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #18CCCCCCCCCC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C)[Si](C)(C)C5868.8Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #18CCCCCCCCCC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C)[Si](C)(C)C5137.2Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #18CCCCCCCCCC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C)[Si](C)(C)C11721.3Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #19CCCCCCCCCC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C5969.6Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #19CCCCCCCCCC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C5170.8Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #19CCCCCCCCCC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C11711.6Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #2CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN[Si](C)(C)C)C(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)C(C)C6104.2Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #2CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN[Si](C)(C)C)C(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)C(C)C4858.1Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #2CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN[Si](C)(C)C)C(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)C(C)C11676.9Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #20CCCCCCCCCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C)[Si](C)(C)C5896.4Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #20CCCCCCCCCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C)[Si](C)(C)C5088.3Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #20CCCCCCCCCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C)[Si](C)(C)C11669.4Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #21CCCCCCCCCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(C(=O)N(C(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C(C)C5897.1Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #21CCCCCCCCCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(C(=O)N(C(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C(C)C5099.0Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #21CCCCCCCCCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(C(=O)N(C(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C(C)C11674.2Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #22CCCCCCCCCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(C(=O)NC(CCCCN)C(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C(C)C5895.6Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #22CCCCCCCCCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(C(=O)NC(CCCCN)C(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C(C)C5087.9Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #22CCCCCCCCCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(C(=O)NC(CCCCN)C(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C(C)C11688.4Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #23CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN[Si](C)(C)C)C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)C(C)C6118.9Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #23CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN[Si](C)(C)C)C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)C(C)C5231.0Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #23CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN[Si](C)(C)C)C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)C(C)C11460.9Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #24CCCCCCCCCC(=O)N(C(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN[Si](C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C)[Si](C)(C)C5877.9Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #24CCCCCCCCCC(=O)N(C(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN[Si](C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C)[Si](C)(C)C5197.8Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #24CCCCCCCCCC(=O)N(C(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN[Si](C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C)[Si](C)(C)C11611.7Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #25CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)N(C(C(=O)NC(CCCCN[Si](C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C)[Si](C)(C)C5892.2Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #25CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)N(C(C(=O)NC(CCCCN[Si](C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C)[Si](C)(C)C5149.6Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #25CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)N(C(C(=O)NC(CCCCN[Si](C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C)[Si](C)(C)C11558.8Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #26CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C(C)C5897.2Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #26CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C(C)C5159.0Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #26CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C(C)C11563.8Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #27CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C6069.8Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #27CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C5246.0Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #27CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C11666.8Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #28CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN[Si](C)(C)C)C(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C(C)C5884.2Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #28CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN[Si](C)(C)C)C(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C(C)C5147.3Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #28CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN[Si](C)(C)C)C(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C(C)C11577.6Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #29CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)CCl)C(C)C6158.7Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #29CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)CCl)C(C)C5026.3Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #29CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)CCl)C(C)C11431.7Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #3CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N[Si](C)(C)C)=C(CCl)O[Si](C)(C)C)C(C)C6105.2Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #3CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N[Si](C)(C)C)=C(CCl)O[Si](C)(C)C)C(C)C4719.6Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #3CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N[Si](C)(C)C)=C(CCl)O[Si](C)(C)C)C(C)C11793.7Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #30CCCCCCCCCC(=O)N(C(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)C(C)C)[Si](C)(C)C5869.2Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #30CCCCCCCCCC(=O)N(C(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)C(C)C)[Si](C)(C)C5136.9Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #30CCCCCCCCCC(=O)N(C(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)C(C)C)[Si](C)(C)C11721.4Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #31CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)N(C(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)C(C)C)[Si](C)(C)C5897.3Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #31CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)N(C(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)C(C)C)[Si](C)(C)C5088.0Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #31CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)N(C(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)C(C)C)[Si](C)(C)C11669.5Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #32CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)N(C(CCCCN)C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C(C)C5898.4Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #32CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)N(C(CCCCN)C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C(C)C5099.0Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #32CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)N(C(CCCCN)C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C(C)C11674.2Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #33CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C(C)C5895.6Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #33CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C(C)C5088.5Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #33CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C(C)C11688.4Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #34CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CCl)C(C)C5970.5Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #34CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CCl)C(C)C5171.3Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #34CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CCl)C(C)C11711.6Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #35CCCCCCCCCC(=O)N(C(CCCN=C(N)N)C(=O)N(C(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C)[Si](C)(C)C)[Si](C)(C)C5645.4Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #35CCCCCCCCCC(=O)N(C(CCCN=C(N)N)C(=O)N(C(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C)[Si](C)(C)C)[Si](C)(C)C5082.7Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #35CCCCCCCCCC(=O)N(C(CCCN=C(N)N)C(=O)N(C(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C)[Si](C)(C)C)[Si](C)(C)C11816.8Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #36CCCCCCCCCC(=O)N(C(CCCN=C(N)N)C(=O)NC(C(=O)N(C(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C(C)C)[Si](C)(C)C5671.1Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #36CCCCCCCCCC(=O)N(C(CCCN=C(N)N)C(=O)NC(C(=O)N(C(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C(C)C)[Si](C)(C)C5098.6Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #36CCCCCCCCCC(=O)N(C(CCCN=C(N)N)C(=O)NC(C(=O)N(C(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C(C)C)[Si](C)(C)C11818.7Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #37CCCCCCCCCC(=O)N(C(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C(C)C)[Si](C)(C)C5663.4Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #37CCCCCCCCCC(=O)N(C(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C(C)C)[Si](C)(C)C5085.7Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #37CCCCCCCCCC(=O)N(C(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C(C)C)[Si](C)(C)C11831.4Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #38CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)N(C(C(=O)N(C(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C(C)C)[Si](C)(C)C5672.2Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #38CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)N(C(C(=O)N(C(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C(C)C)[Si](C)(C)C5074.9Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #38CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)N(C(C(=O)N(C(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C(C)C)[Si](C)(C)C11772.6Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #39CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)N(C(C(=O)NC(CCCCN)C(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C(C)C)[Si](C)(C)C5659.7Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #39CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)N(C(C(=O)NC(CCCCN)C(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C(C)C)[Si](C)(C)C5057.3Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #39CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)N(C(C(=O)NC(CCCCN)C(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C(C)C)[Si](C)(C)C11781.5Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #4CCCCCCCCCC(=O)N(C(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)C(C)C)[Si](C)(C)C5865.1Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #4CCCCCCCCCC(=O)N(C(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)C(C)C)[Si](C)(C)C4757.4Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #4CCCCCCCCCC(=O)N(C(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)C(C)C)[Si](C)(C)C11922.8Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #40CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)N(C(CCCCN)C(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)[Si](C)(C)C)C(C)C5682.4Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #40CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)N(C(CCCCN)C(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)[Si](C)(C)C)C(C)C5055.1Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #40CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)N(C(CCCCN)C(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)[Si](C)(C)C)C(C)C11789.4Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #5CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)N(C(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)C(C)C)[Si](C)(C)C5863.5Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #5CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)N(C(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)C(C)C)[Si](C)(C)C4738.4Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #5CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)N(C(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)C(C)C)[Si](C)(C)C11873.8Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #6CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)N(C(CCCCN)C(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)C(C)C5877.9Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #6CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)N(C(CCCCN)C(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)C(C)C4727.4Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #6CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)N(C(CCCCN)C(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)C(C)C11879.6Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #7CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)N(C(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)C(C)C5856.2Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #7CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)N(C(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)C(C)C4774.7Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #7CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)N(C(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)C(C)C11904.5Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #8CCCCCCCCCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)C(C)C5961.6Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #8CCCCCCCCCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)C(C)C5001.5Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #8CCCCCCCCCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)C(C)C11692.0Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #9CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN[Si](C)(C)C)C(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)C(C)C5971.7Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #9CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN[Si](C)(C)C)C(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)C(C)C5129.0Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,2TMS,isomer #9CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN[Si](C)(C)C)C(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)C(C)C11576.0Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TBDMS,isomer #1CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C(C)(C)C)C(C)C6290.5Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TBDMS,isomer #1CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C(C)(C)C)C(C)C4989.0Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TBDMS,isomer #1CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C(C)(C)C)C(C)C11980.1Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TBDMS,isomer #2CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C(C)(C)C)C(C)C6192.8Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TBDMS,isomer #2CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C(C)(C)C)C(C)C5200.5Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TBDMS,isomer #2CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C(C)(C)C)C(C)C11888.4Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TBDMS,isomer #3CCCCCCCCCC(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C6276.2Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TBDMS,isomer #3CCCCCCCCCC(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C5292.3Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TBDMS,isomer #3CCCCCCCCCC(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C11777.2Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TBDMS,isomer #4CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C6312.7Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TBDMS,isomer #4CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C5378.4Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TBDMS,isomer #4CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C11697.0Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TBDMS,isomer #5CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)CCl)C(C)C6277.6Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TBDMS,isomer #5CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)CCl)C(C)C5292.7Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TBDMS,isomer #5CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)CCl)C(C)C11777.3Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TBDMS,isomer #6CCCCCCCCCC(=O)N(C(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C)[Si](C)(C)C(C)(C)C6113.4Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TBDMS,isomer #6CCCCCCCCCC(=O)N(C(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C)[Si](C)(C)C(C)(C)C5258.6Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TBDMS,isomer #6CCCCCCCCCC(=O)N(C(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C)[Si](C)(C)C(C)(C)C11917.4Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TBDMS,isomer #7CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)N(C(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C)[Si](C)(C)C(C)(C)C6118.5Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TBDMS,isomer #7CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)N(C(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C)[Si](C)(C)C(C)(C)C5211.9Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TBDMS,isomer #7CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)N(C(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)C(C)C)[Si](C)(C)C(C)(C)C11876.9Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TBDMS,isomer #8CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)N(C(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C(C)(C)C)C(C)C6130.5Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TBDMS,isomer #8CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)N(C(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C(C)(C)C)C(C)C5223.5Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TBDMS,isomer #8CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)N(C(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C(C)(C)C)C(C)C11878.6Standard polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TBDMS,isomer #9CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C(C)(C)C)C(C)C6121.5Semi standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TBDMS,isomer #9CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C(C)(C)C)C(C)C5209.8Standard non polar33892256
Decanoyl-arg-val-lys-arg-chloromethylketone,1TBDMS,isomer #9CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCCN)C(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C(C)(C)C)C(C)C11891.0Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decanoyl-arg-val-lys-arg-chloromethylketone 10V, Positive-QTOFsplash10-0006-0011011900-e5d8b920e4fa16b162012021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decanoyl-arg-val-lys-arg-chloromethylketone 20V, Positive-QTOFsplash10-004l-1001060900-2e13a5f20f3f044e06922021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decanoyl-arg-val-lys-arg-chloromethylketone 40V, Positive-QTOFsplash10-00gm-9632020000-29ad7895157784d652672021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decanoyl-arg-val-lys-arg-chloromethylketone 10V, Negative-QTOFsplash10-0006-0000000900-e6dd7664e64eed82652b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decanoyl-arg-val-lys-arg-chloromethylketone 20V, Negative-QTOFsplash10-057l-7000512900-bbb23fed348fde846d1b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decanoyl-arg-val-lys-arg-chloromethylketone 40V, Negative-QTOFsplash10-0a4l-9461013000-7f4a1f5149b104bbdbfa2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID57519880
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74655429
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]