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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:38:40 UTC

Update Date

2021-09-26 23:07:14 UTC

HMDB ID

HMDB0253787

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ketoace

Description

Ketoace belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review a significant number of articles have been published on Ketoace. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ketoace is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ketoace 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

  Mrv1652309112114382D          

 31 33  0  0  0  0            999 V2000
    0.8377   -5.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2502   -6.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572   -6.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -5.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   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
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    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
    2.6703   -6.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987   -7.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549   -6.4801    0.0000 O   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
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END

HMDB0253787
     RDKit          3D
Ketoace
 57 59  0  0  0  0  0  0  0  0999 V2000
   -2.9139   -2.3661   -1.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985   -1.5965   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220   -0.3488   -0.2214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165    0.1186   -1.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1555    1.3084   -2.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3726    2.4676   -1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452    3.4672   -0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870    4.5586   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605    4.6725    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7884    3.6659    0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5563    2.5894   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943    0.2834   -1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3142    0.1055    0.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8736    0.6674   -2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761    0.8154   -1.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938   -0.4602   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784   -1.4911   -0.9791 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0881   -0.5399   -0.4016 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    0.5199   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657   -0.2140   -0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1164   -1.6760   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6878   -1.7017    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854   -1.6107    1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969   -0.6026    2.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215   -2.6363    2.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102   -2.0749    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9662   -1.3544    2.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7412   -1.8225    3.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3947   -3.0352    3.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2282   -3.7414    1.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4596   -3.2887    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084    0.2542    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695   -0.7052   -2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882    1.5733   -2.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0932    0.9336   -2.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981    3.4575   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482    5.3487   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528    5.5221    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7349    3.7273    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2754    1.7943   -0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691    1.6270   -2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8406   -0.1108   -2.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819    1.6139   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129    1.1262   -2.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    1.3204   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1863    0.9084    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2085    0.1904   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5111   -0.1237   -1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1751   -2.3130   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8373   -2.0883    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117   -2.6573   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4638   -2.4598    3.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783   -0.3790    2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8373   -1.2151    3.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0058   -3.4086    3.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7402   -4.7025    1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3805   -3.9127   -0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  2 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 11  6  1  0
 22 18  1  0
 31 26  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 25 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  1  0
 31 57  1  0
M  END

  Mrv1652309112114382D          

 31 33  0  0  0  0            999 V2000
    0.8377   -5.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2502   -6.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572   -6.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -5.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   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
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    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
    2.6703   -6.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987   -7.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549   -6.4801    0.0000 O   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
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253787

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1CCCN1C(=O)CCC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N2O5/c27-21(13-14-22(28)26-15-7-12-20(26)24(30)31)19(16-17-8-3-1-4-9-17)25-23(29)18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16H2,(H,25,29)(H,30,31)

> <INCHI_KEY>
WZJFKVHMXBGZBQ-UHFFFAOYSA-N

> <FORMULA>
C24H26N2O5

> <MOLECULAR_WEIGHT>
422.481

> <EXACT_MASS>
422.184171945

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.698539917764904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-oxo-6-phenyl-5-(phenylformamido)hexanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
2.6412709443333333

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.055409522260483

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7625923631958402

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9694594715765138

> <JCHEM_POLAR_SURFACE_AREA>
103.78000000000002

> <JCHEM_REFRACTIVITY>
114.6615

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-oxo-6-phenyl-5-(phenylformamido)hexanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253787
     RDKit          3D
Ketoace
 57 59  0  0  0  0  0  0  0  0999 V2000
   -2.9139   -2.3661   -1.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985   -1.5965   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220   -0.3488   -0.2214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165    0.1186   -1.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1555    1.3084   -2.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3726    2.4676   -1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452    3.4672   -0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870    4.5586   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605    4.6725    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7884    3.6659    0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5563    2.5894   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943    0.2834   -1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3142    0.1055    0.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8736    0.6674   -2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761    0.8154   -1.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938   -0.4602   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784   -1.4911   -0.9791 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0881   -0.5399   -0.4016 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    0.5199   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657   -0.2140   -0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1164   -1.6760   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6878   -1.7017    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854   -1.6107    1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969   -0.6026    2.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215   -2.6363    2.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102   -2.0749    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9662   -1.3544    2.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7412   -1.8225    3.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3947   -3.0352    3.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2282   -3.7414    1.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4596   -3.2887    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084    0.2542    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695   -0.7052   -2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882    1.5733   -2.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0932    0.9336   -2.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981    3.4575   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482    5.3487   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528    5.5221    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7349    3.7273    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2754    1.7943   -0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691    1.6270   -2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8406   -0.1108   -2.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819    1.6139   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129    1.1262   -2.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    1.3204   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1863    0.9084    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2085    0.1904   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5111   -0.1237   -1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1751   -2.3130   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8373   -2.0883    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117   -2.6573   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4638   -2.4598    3.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783   -0.3790    2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8373   -1.2151    3.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0058   -3.4086    3.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7402   -4.7025    1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3805   -3.9127   -0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  2 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 11  6  1  0
 22 18  1  0
 31 26  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 25 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  1  0
 31 57  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       1.564 -10.528   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.334 -11.862   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.840 -11.542   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       4.001 -10.010   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.594  -9.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      12.003 -10.010   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.985 -12.572   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.664 -14.078   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.449 -12.096   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   12   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29    3   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0253787
HETATM    1  O1  UNL     1      -2.914  -2.366  -1.243  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.998  -1.596  -0.228  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.322  -0.349  -0.221  1.00  0.00           N  
HETATM    4  C2  UNL     1      -1.517   0.119  -1.330  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.155   1.308  -2.010  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.373   2.468  -1.136  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.445   3.467  -0.983  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.687   4.559  -0.137  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.861   4.672   0.573  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.788   3.666   0.415  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.556   2.589  -0.416  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.094   0.283  -1.016  1.00  0.00           C  
HETATM   13  O2  UNL     1       0.314   0.105   0.116  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.874   0.667  -2.072  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.276   0.815  -1.564  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.794  -0.460  -0.974  1.00  0.00           C  
HETATM   17  O3  UNL     1       2.078  -1.491  -0.979  1.00  0.00           O  
HETATM   18  N2  UNL     1       4.088  -0.540  -0.402  1.00  0.00           N  
HETATM   19  C14 UNL     1       5.076   0.520  -0.291  1.00  0.00           C  
HETATM   20  C15 UNL     1       6.366  -0.214  -0.641  1.00  0.00           C  
HETATM   21  C16 UNL     1       6.116  -1.676  -0.340  1.00  0.00           C  
HETATM   22  C17 UNL     1       4.688  -1.702   0.192  1.00  0.00           C  
HETATM   23  C18 UNL     1       4.685  -1.611   1.681  1.00  0.00           C  
HETATM   24  O4  UNL     1       4.197  -0.603   2.248  1.00  0.00           O  
HETATM   25  O5  UNL     1       5.221  -2.636   2.442  1.00  0.00           O  
HETATM   26  C19 UNL     1      -3.810  -2.075   0.881  1.00  0.00           C  
HETATM   27  C20 UNL     1      -3.966  -1.354   2.044  1.00  0.00           C  
HETATM   28  C21 UNL     1      -4.741  -1.822   3.088  1.00  0.00           C  
HETATM   29  C22 UNL     1      -5.395  -3.035   3.011  1.00  0.00           C  
HETATM   30  C23 UNL     1      -5.228  -3.741   1.843  1.00  0.00           C  
HETATM   31  C24 UNL     1      -4.460  -3.289   0.794  1.00  0.00           C  
HETATM   32  H1  UNL     1      -2.408   0.254   0.615  1.00  0.00           H  
HETATM   33  H2  UNL     1      -1.570  -0.705  -2.105  1.00  0.00           H  
HETATM   34  H3  UNL     1      -1.488   1.573  -2.873  1.00  0.00           H  
HETATM   35  H4  UNL     1      -3.093   0.934  -2.484  1.00  0.00           H  
HETATM   36  H5  UNL     1      -0.498   3.458  -1.505  1.00  0.00           H  
HETATM   37  H6  UNL     1      -0.948   5.349  -0.019  1.00  0.00           H  
HETATM   38  H7  UNL     1      -3.053   5.522   1.234  1.00  0.00           H  
HETATM   39  H8  UNL     1      -4.735   3.727   0.968  1.00  0.00           H  
HETATM   40  H9  UNL     1      -4.275   1.794  -0.547  1.00  0.00           H  
HETATM   41  H10 UNL     1       0.569   1.627  -2.527  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.841  -0.111  -2.899  1.00  0.00           H  
HETATM   43  H12 UNL     1       2.282   1.614  -0.798  1.00  0.00           H  
HETATM   44  H13 UNL     1       2.913   1.126  -2.404  1.00  0.00           H  
HETATM   45  H14 UNL     1       4.849   1.320  -1.008  1.00  0.00           H  
HETATM   46  H15 UNL     1       5.186   0.908   0.723  1.00  0.00           H  
HETATM   47  H16 UNL     1       7.209   0.190  -0.083  1.00  0.00           H  
HETATM   48  H17 UNL     1       6.511  -0.124  -1.743  1.00  0.00           H  
HETATM   49  H18 UNL     1       6.175  -2.313  -1.255  1.00  0.00           H  
HETATM   50  H19 UNL     1       6.837  -2.088   0.394  1.00  0.00           H  
HETATM   51  H20 UNL     1       4.212  -2.657  -0.109  1.00  0.00           H  
HETATM   52  H21 UNL     1       5.464  -2.460   3.405  1.00  0.00           H  
HETATM   53  H22 UNL     1      -3.478  -0.379   2.184  1.00  0.00           H  
HETATM   54  H23 UNL     1      -4.837  -1.215   3.995  1.00  0.00           H  
HETATM   55  H24 UNL     1      -6.006  -3.409   3.829  1.00  0.00           H  
HETATM   56  H25 UNL     1      -5.740  -4.703   1.770  1.00  0.00           H  
HETATM   57  H26 UNL     1      -4.380  -3.913  -0.098  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   26
CONECT    3    4   32
CONECT    4    5   12   33
CONECT    5    6   34   35
CONECT    6    7    7   11
CONECT    7    8   36
CONECT    8    9    9   37
CONECT    9   10   38
CONECT   10   11   11   39
CONECT   11   40
CONECT   12   13   13   14
CONECT   14   15   41   42
CONECT   15   16   43   44
CONECT   16   17   17   18
CONECT   18   19   22
CONECT   19   20   45   46
CONECT   20   21   47   48
CONECT   21   22   49   50
CONECT   22   23   51
CONECT   23   24   24   25
CONECT   25   52
CONECT   26   27   27   31
CONECT   27   28   53
CONECT   28   29   29   54
CONECT   29   30   55
CONECT   30   31   31   56
CONECT   31   57
END

HMDB0253787
     RDKit          3D
Ketoace
 57 59  0  0  0  0  0  0  0  0999 V2000
   -2.9139   -2.3661   -1.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985   -1.5965   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220   -0.3488   -0.2214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165    0.1186   -1.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1555    1.3084   -2.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3726    2.4676   -1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452    3.4672   -0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870    4.5586   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605    4.6725    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7884    3.6659    0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5563    2.5894   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943    0.2834   -1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3142    0.1055    0.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8736    0.6674   -2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761    0.8154   -1.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938   -0.4602   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784   -1.4911   -0.9791 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0881   -0.5399   -0.4016 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    0.5199   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657   -0.2140   -0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1164   -1.6760   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6878   -1.7017    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854   -1.6107    1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969   -0.6026    2.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215   -2.6363    2.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102   -2.0749    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9662   -1.3544    2.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7412   -1.8225    3.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3947   -3.0352    3.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2282   -3.7414    1.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4596   -3.2887    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084    0.2542    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695   -0.7052   -2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882    1.5733   -2.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0932    0.9336   -2.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981    3.4575   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482    5.3487   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528    5.5221    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7349    3.7273    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2754    1.7943   -0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691    1.6270   -2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8406   -0.1108   -2.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819    1.6139   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129    1.1262   -2.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    1.3204   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1863    0.9084    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2085    0.1904   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5111   -0.1237   -1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1751   -2.3130   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8373   -2.0883    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117   -2.6573   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4638   -2.4598    3.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783   -0.3790    2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8373   -1.2151    3.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0058   -3.4086    3.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7402   -4.7025    1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3805   -3.9127   -0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  2 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 11  6  1  0
 22 18  1  0
 31 26  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 25 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  1  0
 31 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₂₆N₂O₅

Average Molecular Weight

422.481

Monoisotopic Molecular Weight

422.184171945

IUPAC Name

1-[4-oxo-6-phenyl-5-(phenylformamido)hexanoyl]pyrrolidine-2-carboxylic acid

Traditional Name

1-[4-oxo-6-phenyl-5-(phenylformamido)hexanoyl]pyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1CCCN1C(=O)CCC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C24H26N2O5/c27-21(13-14-22(28)26-15-7-12-20(26)24(30)31)19(16-17-8-3-1-4-9-17)25-23(29)18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16H2,(H,25,29)(H,30,31)

InChI Key

WZJFKVHMXBGZBQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

Proline or derivatives
N-acyl-alpha-amino acid
Amphetamine or derivatives
Benzamide
Benzoic acid or derivatives
Benzoyl
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine carboxylic acid
N-acylpyrrolidine
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Secondary carboxylic acid amide
Ketone
Azacycle
Organoheterocyclic compound
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.81	ALOGPS
logP	2.64	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.76	ChemAxon
pKa (Strongest Basic)	-0.97	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.78 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	114.66 m³·mol⁻¹	ChemAxon
Polarizability	43.7 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	195.508	30932474
DeepCCS	[M-H]-	193.15	30932474
DeepCCS	[M-2H]-	227.227	30932474
DeepCCS	[M+Na]+	202.455	30932474
AllCCS	[M+H]+	201.3	32859911
AllCCS	[M+H-H2O]+	198.9	32859911
AllCCS	[M+NH4]+	203.5	32859911
AllCCS	[M+Na]+	204.1	32859911
AllCCS	[M-H]-	198.9	32859911
AllCCS	[M+Na-2H]-	199.5	32859911
AllCCS	[M+HCOO]-	200.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ketoace	OC(=O)C1CCCN1C(=O)CCC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1	4605.1	Standard polar	33892256
Ketoace	OC(=O)C1CCCN1C(=O)CCC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1	3184.6	Standard non polar	33892256
Ketoace	OC(=O)C1CCCN1C(=O)CCC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1	3791.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ketoace,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCCN1C(=O)CCC(O[Si](C)(C)C)=C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1	3711.7	Semi standard non polar	33892256
Ketoace,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCCN1C(=O)CCC(O[Si](C)(C)C)=C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1	3322.9	Standard non polar	33892256
Ketoace,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCCN1C(=O)CCC(O[Si](C)(C)C)=C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1	4482.8	Standard polar	33892256
Ketoace,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1CCCN1C(=O)CC=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1	3641.9	Semi standard non polar	33892256
Ketoace,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1CCCN1C(=O)CC=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1	3287.0	Standard non polar	33892256
Ketoace,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1CCCN1C(=O)CC=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1	4426.5	Standard polar	33892256
Ketoace,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1CCCN1C(=O)CCC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	3502.7	Semi standard non polar	33892256
Ketoace,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1CCCN1C(=O)CCC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	3267.6	Standard non polar	33892256
Ketoace,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1CCCN1C(=O)CCC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	4400.1	Standard polar	33892256
Ketoace,2TMS,isomer #4	C[Si](C)(C)OC(CCC(=O)N1CCCC1C(=O)O)=C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	3578.8	Semi standard non polar	33892256
Ketoace,2TMS,isomer #4	C[Si](C)(C)OC(CCC(=O)N1CCCC1C(=O)O)=C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	3331.3	Standard non polar	33892256
Ketoace,2TMS,isomer #4	C[Si](C)(C)OC(CCC(=O)N1CCCC1C(=O)O)=C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	4623.4	Standard polar	33892256
Ketoace,2TMS,isomer #5	C[Si](C)(C)OC(=CCC(=O)N1CCCC1C(=O)O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	3525.9	Semi standard non polar	33892256
Ketoace,2TMS,isomer #5	C[Si](C)(C)OC(=CCC(=O)N1CCCC1C(=O)O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	3247.3	Standard non polar	33892256
Ketoace,2TMS,isomer #5	C[Si](C)(C)OC(=CCC(=O)N1CCCC1C(=O)O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	4583.6	Standard polar	33892256
Ketoace,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCCN1C(=O)CCC(O[Si](C)(C)C)=C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	3552.7	Semi standard non polar	33892256
Ketoace,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCCN1C(=O)CCC(O[Si](C)(C)C)=C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	3302.1	Standard non polar	33892256
Ketoace,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCCN1C(=O)CCC(O[Si](C)(C)C)=C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	4226.1	Standard polar	33892256
Ketoace,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1CCCN1C(=O)CC=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	3489.5	Semi standard non polar	33892256
Ketoace,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1CCCN1C(=O)CC=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	3213.2	Standard non polar	33892256
Ketoace,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1CCCN1C(=O)CC=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	4200.5	Standard polar	33892256
Ketoace,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)CCC(O[Si](C)(C)C(C)(C)C)=C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1	4067.9	Semi standard non polar	33892256
Ketoace,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)CCC(O[Si](C)(C)C(C)(C)C)=C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1	3711.8	Standard non polar	33892256
Ketoace,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)CCC(O[Si](C)(C)C(C)(C)C)=C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1	4554.0	Standard polar	33892256
Ketoace,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)CC=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1	4032.3	Semi standard non polar	33892256
Ketoace,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)CC=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1	3678.8	Standard non polar	33892256
Ketoace,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)CC=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1	4494.5	Standard polar	33892256
Ketoace,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)CCC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3923.1	Semi standard non polar	33892256
Ketoace,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)CCC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3671.6	Standard non polar	33892256
Ketoace,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)CCC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4451.7	Standard polar	33892256
Ketoace,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CCC(=O)N1CCCC1C(=O)O)=C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4027.7	Semi standard non polar	33892256
Ketoace,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CCC(=O)N1CCCC1C(=O)O)=C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3694.4	Standard non polar	33892256
Ketoace,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CCC(=O)N1CCCC1C(=O)O)=C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4650.1	Standard polar	33892256
Ketoace,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=CCC(=O)N1CCCC1C(=O)O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3978.3	Semi standard non polar	33892256
Ketoace,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=CCC(=O)N1CCCC1C(=O)O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3628.3	Standard non polar	33892256
Ketoace,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=CCC(=O)N1CCCC1C(=O)O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4619.4	Standard polar	33892256
Ketoace,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)CCC(O[Si](C)(C)C(C)(C)C)=C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4131.7	Semi standard non polar	33892256
Ketoace,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)CCC(O[Si](C)(C)C(C)(C)C)=C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3836.8	Standard non polar	33892256
Ketoace,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)CCC(O[Si](C)(C)C(C)(C)C)=C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4341.5	Standard polar	33892256
Ketoace,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)CC=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4102.8	Semi standard non polar	33892256
Ketoace,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)CC=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3787.5	Standard non polar	33892256
Ketoace,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)CC=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4310.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ketoace GC-MS (Non-derivatized) - 70eV, Positive	splash10-0abc-6975000000-1e0bfbcf8828c64e5c9e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ketoace GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ketoace GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ketoace GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ketoace GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ketoace GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ketoace GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ketoace GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ketoace GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ketoace GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	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 - Ketoace 10V, Positive-QTOF	splash10-0ab9-0104900000-1900a03eefea1a072f43	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ketoace 20V, Positive-QTOF	splash10-0a4i-4954200000-f24348df8ea8fb1c02c8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ketoace 40V, Positive-QTOF	splash10-0adl-6910000000-a1a889f421b270544f8d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ketoace 10V, Negative-QTOF	splash10-00b9-1019400000-f2926fef7f5ccb2f91a6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ketoace 20V, Negative-QTOF	splash10-03ka-8943400000-e27aa192170d292d90bd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ketoace 40V, Negative-QTOF	splash10-03dl-9401000000-67b7bb45241747c01f00	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

297361

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

335542

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Ketoace (HMDB0253787)

MOL for HMDB0253787 (Ketoace)

3D MOL for HMDB0253787 (Ketoace)

3D SDF for HMDB0253787 (Ketoace)

3D-SDF for HMDB0253787 (Ketoace)

PDB for HMDB0253787 (Ketoace)

3D PDB for HMDB0253787 (Ketoace)

SMILES for HMDB0253787 (Ketoace)

INCHI for HMDB0253787 (Ketoace)

Structure for HMDB0253787 (Ketoace)

3D Structure for HMDB0253787 (Ketoace)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra