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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 04:04:44 UTC

Update Date

2021-09-26 23:00:31 UTC

HMDB ID

HMDB0249563

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Calpeptin

Description

Calpeptin belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine 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 a significant number of articles have been published on Calpeptin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Calpeptin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Calpeptin 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


  Mrv1652309112106052D          

 26 26  0  0  0  0            999 V2000
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   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  2  0  0  0  0
  5  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  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
M  END

HMDB0249563
     RDKit          3D
Calpeptin
 56 56  0  0  0  0  0  0  0  0999 V2000
   -6.9869    0.9192    1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6316    1.7072   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3159    2.3807    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004    1.5963    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616    0.5334   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5840   -0.5903   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2563   -1.7481   -0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733    0.0286   -0.0661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891    0.1467   -0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336    0.6745   -1.9497 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1078   -0.3428   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425   -1.8628   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991   -2.5308    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4973   -2.0170    1.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905   -4.0238    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301   -0.0905   -1.2928 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962    0.6707   -1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553    1.1605    0.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728    0.9057   -1.9922 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4475    1.6540   -1.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3424    1.1561   -0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3565    1.7164    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021    1.2535    1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0519    0.1991    1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0561   -0.3745   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2010    0.1060   -0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2840    0.1235    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1050    1.6572    2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0290    0.5205    1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8547    1.2394   -0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3925    2.5879    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3882    3.1346    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1980    3.0591   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404    1.2142    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516    2.3672    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4403    0.9539   -1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5595   -0.5324   -1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4444   -0.3940    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619    0.0963    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547   -2.1715    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2009   -2.1795   -1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747   -2.3696   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582   -2.7494    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5232   -2.0719    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491   -1.0282    1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199   -4.0806    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6328   -4.5051    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -4.5140   -0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818   -0.5072   -2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687    1.7047   -2.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189    2.7171   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7205    2.5409    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011    1.7065    2.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7162   -0.1652    2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7200   -1.1902   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2542   -0.3926   -1.9520 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  2  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 20 50  1  0
 20 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
M  END


  Mrv1652309112106052D          

 26 26  0  0  0  0            999 V2000
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   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  2  0  0  0  0
  5  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  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249563

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)

> <INCHI_KEY>
PGGUOGKHUUUWAF-UHFFFAOYSA-N

> <FORMULA>
C20H30N2O4

> <MOLECULAR_WEIGHT>
362.47

> <EXACT_MASS>
362.220557454

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.602848441801676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl N-{3-methyl-1-[(1-oxohexan-2-yl)carbamoyl]butyl}carbamate

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
3.554534173333333

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.985262607890412

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.917152858479213

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5939001931695596

> <JCHEM_POLAR_SURFACE_AREA>
84.50000000000001

> <JCHEM_REFRACTIVITY>
99.94890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl N-{3-methyl-1-[(1-oxohexan-2-yl)carbamoyl]butyl}carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249563
     RDKit          3D
Calpeptin
 56 56  0  0  0  0  0  0  0  0999 V2000
   -6.9869    0.9192    1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6316    1.7072   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3159    2.3807    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004    1.5963    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616    0.5334   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5840   -0.5903   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2563   -1.7481   -0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733    0.0286   -0.0661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891    0.1467   -0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336    0.6745   -1.9497 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1078   -0.3428   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425   -1.8628   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991   -2.5308    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4973   -2.0170    1.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905   -4.0238    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301   -0.0905   -1.2928 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962    0.6707   -1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553    1.1605    0.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728    0.9057   -1.9922 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4475    1.6540   -1.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3424    1.1561   -0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3565    1.7164    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021    1.2535    1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0519    0.1991    1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0561   -0.3745   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2010    0.1060   -0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2840    0.1235    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1050    1.6572    2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0290    0.5205    1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8547    1.2394   -0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3925    2.5879    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3882    3.1346    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1980    3.0591   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404    1.2142    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516    2.3672    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4403    0.9539   -1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5595   -0.5324   -1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4444   -0.3940    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619    0.0963    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547   -2.1715    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2009   -2.1795   -1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747   -2.3696   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582   -2.7494    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5232   -2.0719    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491   -1.0282    1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199   -4.0806    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6328   -4.5051    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -4.5140   -0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818   -0.5072   -2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687    1.7047   -2.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189    2.7171   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7205    2.5409    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011    1.7065    2.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7162   -0.1652    2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7200   -1.1902   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2542   -0.3926   -1.9520 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  2  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 20 50  1  0
 20 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
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       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.337 -16.940   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      13.337 -13.860   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      14.670 -16.170   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      17.338 -14.630   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      18.672 -12.320   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      20.005 -14.630   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.340 -14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

COMPND    HMDB0249563
HETATM    1  C1  UNL     1      -6.987   0.919   1.210  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.632   1.707  -0.026  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.316   2.381   0.053  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.100   1.596   0.303  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.662   0.533  -0.615  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.584  -0.590  -0.779  1.00  0.00           C  
HETATM    7  O1  UNL     1      -4.256  -1.748  -0.425  1.00  0.00           O  
HETATM    8  N1  UNL     1      -2.373   0.029  -0.066  1.00  0.00           N  
HETATM    9  C7  UNL     1      -1.189   0.147  -0.825  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.234   0.675  -1.950  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.108  -0.343  -0.314  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.042  -1.863  -0.240  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.199  -2.531   0.269  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.497  -2.017   1.659  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.890  -4.024   0.433  1.00  0.00           C  
HETATM   16  N2  UNL     1       1.130  -0.090  -1.293  1.00  0.00           N  
HETATM   17  C13 UNL     1       2.296   0.671  -1.043  1.00  0.00           C  
HETATM   18  O3  UNL     1       2.455   1.161   0.102  1.00  0.00           O  
HETATM   19  O4  UNL     1       3.273   0.906  -1.992  1.00  0.00           O  
HETATM   20  C14 UNL     1       4.448   1.654  -1.795  1.00  0.00           C  
HETATM   21  C15 UNL     1       5.342   1.156  -0.756  1.00  0.00           C  
HETATM   22  C16 UNL     1       5.356   1.716   0.496  1.00  0.00           C  
HETATM   23  C17 UNL     1       6.202   1.254   1.503  1.00  0.00           C  
HETATM   24  C18 UNL     1       7.052   0.199   1.233  1.00  0.00           C  
HETATM   25  C19 UNL     1       7.056  -0.374  -0.004  1.00  0.00           C  
HETATM   26  C20 UNL     1       6.201   0.106  -0.995  1.00  0.00           C  
HETATM   27  H1  UNL     1      -6.284   0.123   1.454  1.00  0.00           H  
HETATM   28  H2  UNL     1      -7.105   1.657   2.049  1.00  0.00           H  
HETATM   29  H3  UNL     1      -8.029   0.521   1.048  1.00  0.00           H  
HETATM   30  H4  UNL     1      -6.855   1.239  -0.971  1.00  0.00           H  
HETATM   31  H5  UNL     1      -7.392   2.588   0.018  1.00  0.00           H  
HETATM   32  H6  UNL     1      -5.388   3.135   0.908  1.00  0.00           H  
HETATM   33  H7  UNL     1      -5.198   3.059  -0.840  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.140   1.214   1.379  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.252   2.367   0.393  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.440   0.954  -1.635  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.559  -0.532  -1.192  1.00  0.00           H  
HETATM   38  H12 UNL     1      -2.444  -0.394   0.880  1.00  0.00           H  
HETATM   39  H13 UNL     1       0.362   0.096   0.675  1.00  0.00           H  
HETATM   40  H14 UNL     1      -0.955  -2.171   0.289  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.201  -2.179  -1.313  1.00  0.00           H  
HETATM   42  H16 UNL     1       2.075  -2.370  -0.364  1.00  0.00           H  
HETATM   43  H17 UNL     1       2.158  -2.749   2.186  1.00  0.00           H  
HETATM   44  H18 UNL     1       0.523  -2.072   2.223  1.00  0.00           H  
HETATM   45  H19 UNL     1       1.949  -1.028   1.668  1.00  0.00           H  
HETATM   46  H20 UNL     1      -0.120  -4.081   0.890  1.00  0.00           H  
HETATM   47  H21 UNL     1       1.633  -4.505   1.094  1.00  0.00           H  
HETATM   48  H22 UNL     1       0.850  -4.514  -0.564  1.00  0.00           H  
HETATM   49  H23 UNL     1       0.982  -0.507  -2.248  1.00  0.00           H  
HETATM   50  H24 UNL     1       4.969   1.705  -2.782  1.00  0.00           H  
HETATM   51  H25 UNL     1       4.119   2.717  -1.603  1.00  0.00           H  
HETATM   52  H26 UNL     1       4.721   2.541   0.765  1.00  0.00           H  
HETATM   53  H27 UNL     1       6.201   1.707   2.485  1.00  0.00           H  
HETATM   54  H28 UNL     1       7.716  -0.165   2.024  1.00  0.00           H  
HETATM   55  H29 UNL     1       7.720  -1.190  -0.198  1.00  0.00           H  
HETATM   56  H30 UNL     1       6.254  -0.393  -1.952  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6    8   36
CONECT    6    7    7   37
CONECT    8    9   38
CONECT    9   10   10   11
CONECT   11   12   16   39
CONECT   12   13   40   41
CONECT   13   14   15   42
CONECT   14   43   44   45
CONECT   15   46   47   48
CONECT   16   17   49
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   50   51
CONECT   21   22   22   26
CONECT   22   23   52
CONECT   23   24   24   53
CONECT   24   25   54
CONECT   25   26   26   55
CONECT   26   56
END

HMDB0249563
     RDKit          3D
Calpeptin
 56 56  0  0  0  0  0  0  0  0999 V2000
   -6.9869    0.9192    1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6316    1.7072   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3159    2.3807    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004    1.5963    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616    0.5334   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5840   -0.5903   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2563   -1.7481   -0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733    0.0286   -0.0661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891    0.1467   -0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336    0.6745   -1.9497 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1078   -0.3428   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425   -1.8628   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991   -2.5308    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4973   -2.0170    1.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905   -4.0238    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301   -0.0905   -1.2928 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962    0.6707   -1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553    1.1605    0.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728    0.9057   -1.9922 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4475    1.6540   -1.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3424    1.1561   -0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3565    1.7164    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021    1.2535    1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0519    0.1991    1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0561   -0.3745   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2010    0.1060   -0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2840    0.1235    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1050    1.6572    2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0290    0.5205    1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8547    1.2394   -0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3925    2.5879    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3882    3.1346    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1980    3.0591   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404    1.2142    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516    2.3672    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4403    0.9539   -1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5595   -0.5324   -1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4444   -0.3940    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619    0.0963    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547   -2.1715    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2009   -2.1795   -1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747   -2.3696   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582   -2.7494    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5232   -2.0719    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491   -1.0282    1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199   -4.0806    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6328   -4.5051    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -4.5140   -0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818   -0.5072   -2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687    1.7047   -2.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189    2.7171   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7205    2.5409    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011    1.7065    2.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7162   -0.1652    2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7200   -1.1902   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2542   -0.3926   -1.9520 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  2  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 20 50  1  0
 20 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{[(benzyloxy)(hydroxy)methylidene]amino}-4-methyl-N-(1-oxohexan-2-yl)pentanimidate	HMDB

Chemical Formula

C₂₀H₃₀N₂O₄

Average Molecular Weight

362.47

Monoisotopic Molecular Weight

362.220557454

IUPAC Name

benzyl N-{3-methyl-1-[(1-oxohexan-2-yl)carbamoyl]butyl}carbamate

Traditional Name

benzyl N-{3-methyl-1-[(1-oxohexan-2-yl)carbamoyl]butyl}carbamate

CAS Registry Number

Not Available

SMILES

CCCCC(NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)C=O

InChI Identifier

InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)

InChI Key

PGGUOGKHUUUWAF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine 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

Leucine and derivatives

Alternative Parents

Substituents

Leucine or derivatives
Alpha-amino acid amide
Benzyloxycarbonyl
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Benzenoid
N-acyl-amine
Carbamic acid ester
Carboxamide group
Secondary carboxylic acid amide
Carbonic acid derivative
Aldehyde
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

a small molecule (CPD0-1359 )

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	2.7	ALOGPS
logP	3.55	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	12.92	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	84.5 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	99.95 m³·mol⁻¹	ChemAxon
Polarizability	40.6 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	191.869	30932474
DeepCCS	[M-H]-	189.319	30932474
DeepCCS	[M-2H]-	223.55	30932474
DeepCCS	[M+Na]+	199.698	30932474
AllCCS	[M+H]+	192.1	32859911
AllCCS	[M+H-H2O]+	189.7	32859911
AllCCS	[M+NH4]+	194.3	32859911
AllCCS	[M+Na]+	194.9	32859911
AllCCS	[M-H]-	186.0	32859911
AllCCS	[M+Na-2H]-	187.0	32859911
AllCCS	[M+HCOO]-	188.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	16.8463 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.09 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2862.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	364.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	211.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	189.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	185.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	715.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	730.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	74.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1494.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	612.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1764.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	390.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	448.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	175.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	186.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Calpeptin	CCCCC(NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)C=O	3318.9	Standard polar	33892256
Calpeptin	CCCCC(NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)C=O	2136.7	Standard non polar	33892256
Calpeptin	CCCCC(NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)C=O	2612.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Calpeptin,1TMS,isomer #1	CCCCC(=CO[Si](C)(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1	2810.6	Semi standard non polar	33892256
Calpeptin,1TMS,isomer #1	CCCCC(=CO[Si](C)(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1	2599.2	Standard non polar	33892256
Calpeptin,1TMS,isomer #1	CCCCC(=CO[Si](C)(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1	3616.6	Standard polar	33892256
Calpeptin,1TMS,isomer #2	CCCCC(C=O)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	2613.4	Semi standard non polar	33892256
Calpeptin,1TMS,isomer #2	CCCCC(C=O)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	2575.2	Standard non polar	33892256
Calpeptin,1TMS,isomer #2	CCCCC(C=O)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	3436.4	Standard polar	33892256
Calpeptin,1TMS,isomer #3	CCCCC(C=O)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C	2596.6	Semi standard non polar	33892256
Calpeptin,1TMS,isomer #3	CCCCC(C=O)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C	2589.7	Standard non polar	33892256
Calpeptin,1TMS,isomer #3	CCCCC(C=O)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C	3439.4	Standard polar	33892256
Calpeptin,2TMS,isomer #1	CCCCC(=CO[Si](C)(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	2729.9	Semi standard non polar	33892256
Calpeptin,2TMS,isomer #1	CCCCC(=CO[Si](C)(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	2597.2	Standard non polar	33892256
Calpeptin,2TMS,isomer #1	CCCCC(=CO[Si](C)(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	3376.0	Standard polar	33892256
Calpeptin,2TMS,isomer #2	CCCCC(=CO[Si](C)(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C	2760.4	Semi standard non polar	33892256
Calpeptin,2TMS,isomer #2	CCCCC(=CO[Si](C)(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C	2633.1	Standard non polar	33892256
Calpeptin,2TMS,isomer #2	CCCCC(=CO[Si](C)(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C	3446.7	Standard polar	33892256
Calpeptin,2TMS,isomer #3	CCCCC(C=O)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2588.2	Semi standard non polar	33892256
Calpeptin,2TMS,isomer #3	CCCCC(C=O)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2643.5	Standard non polar	33892256
Calpeptin,2TMS,isomer #3	CCCCC(C=O)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3219.4	Standard polar	33892256
Calpeptin,3TMS,isomer #1	CCCCC(=CO[Si](C)(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2705.5	Semi standard non polar	33892256
Calpeptin,3TMS,isomer #1	CCCCC(=CO[Si](C)(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2623.0	Standard non polar	33892256
Calpeptin,3TMS,isomer #1	CCCCC(=CO[Si](C)(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3209.9	Standard polar	33892256
Calpeptin,1TBDMS,isomer #1	CCCCC(=CO[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1	3051.2	Semi standard non polar	33892256
Calpeptin,1TBDMS,isomer #1	CCCCC(=CO[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1	2773.7	Standard non polar	33892256
Calpeptin,1TBDMS,isomer #1	CCCCC(=CO[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1	3711.2	Standard polar	33892256
Calpeptin,1TBDMS,isomer #2	CCCCC(C=O)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2860.5	Semi standard non polar	33892256
Calpeptin,1TBDMS,isomer #2	CCCCC(C=O)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2757.2	Standard non polar	33892256
Calpeptin,1TBDMS,isomer #2	CCCCC(C=O)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3483.5	Standard polar	33892256
Calpeptin,1TBDMS,isomer #3	CCCCC(C=O)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2865.5	Semi standard non polar	33892256
Calpeptin,1TBDMS,isomer #3	CCCCC(C=O)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2767.0	Standard non polar	33892256
Calpeptin,1TBDMS,isomer #3	CCCCC(C=O)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3476.3	Standard polar	33892256
Calpeptin,2TBDMS,isomer #1	CCCCC(=CO[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3182.6	Semi standard non polar	33892256
Calpeptin,2TBDMS,isomer #1	CCCCC(=CO[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2892.7	Standard non polar	33892256
Calpeptin,2TBDMS,isomer #1	CCCCC(=CO[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3512.7	Standard polar	33892256
Calpeptin,2TBDMS,isomer #2	CCCCC(=CO[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3233.7	Semi standard non polar	33892256
Calpeptin,2TBDMS,isomer #2	CCCCC(=CO[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2950.5	Standard non polar	33892256
Calpeptin,2TBDMS,isomer #2	CCCCC(=CO[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3587.9	Standard polar	33892256
Calpeptin,2TBDMS,isomer #3	CCCCC(C=O)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3127.6	Semi standard non polar	33892256
Calpeptin,2TBDMS,isomer #3	CCCCC(C=O)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2995.6	Standard non polar	33892256
Calpeptin,2TBDMS,isomer #3	CCCCC(C=O)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3354.6	Standard polar	33892256
Calpeptin,3TBDMS,isomer #1	CCCCC(=CO[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3416.7	Semi standard non polar	33892256
Calpeptin,3TBDMS,isomer #1	CCCCC(=CO[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3084.7	Standard non polar	33892256
Calpeptin,3TBDMS,isomer #1	CCCCC(=CO[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3416.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Calpeptin GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9151000000-0cbfa80f3d124aa86dd3	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calpeptin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calpeptin 10V, Positive-QTOF	splash10-006t-2394000000-a9f6c415d25ddc9ebaa3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calpeptin 20V, Positive-QTOF	splash10-01vp-9741000000-5b4d0f80d302392bad33	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calpeptin 40V, Positive-QTOF	splash10-0006-9100000000-5d9df0f28980ae360674	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calpeptin 10V, Negative-QTOF	splash10-0pbi-0930000000-081cbbe257b3fc65909a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calpeptin 20V, Negative-QTOF	splash10-06r6-5920000000-a8d85cda4296dba7e8e8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calpeptin 40V, Negative-QTOF	splash10-056r-7900000000-e6d0f21ef994e106b05c	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

2436

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2532

PDB ID

Not Available

ChEBI ID

93910

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 Calpeptin (HMDB0249563)

MOL for HMDB0249563 (Calpeptin)

3D MOL for HMDB0249563 (Calpeptin)

3D SDF for HMDB0249563 (Calpeptin)

3D-SDF for HMDB0249563 (Calpeptin)

PDB for HMDB0249563 (Calpeptin)

3D PDB for HMDB0249563 (Calpeptin)

SMILES for HMDB0249563 (Calpeptin)

INCHI for HMDB0249563 (Calpeptin)

Structure for HMDB0249563 (Calpeptin)

3D Structure for HMDB0249563 (Calpeptin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra