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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:37:30 UTC

Update Date

2021-09-26 22:59:24 UTC

HMDB ID

HMDB0248881

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Batimastat

Description

Batimastat belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review a significant number of articles have been published on Batimastat. This compound has been identified in human blood as reported by (PMID: 31557052 ). Batimastat is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Batimastat 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

  Mrv1652309112104372D          

 32 33  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042   -2.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522   -2.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647   -1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7716   -1.6545    0.0000 S   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
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    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
    8.5737   -4.1250    0.0000 N   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

HMDB0257977
     RDKit          3D
(2R,3R)-N-Hydroxy-N'-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-me...
 63 64  0  0  0  0  0  0  0  0999 V2000
   -5.2606   -1.3848   -1.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626   -1.1832   -1.4199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5836   -0.9697   -1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729   -1.2369   -2.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -0.4061    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119    1.0535    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8579    1.2638    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7314    0.8840    1.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0490    1.2299    1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6283    1.9942    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7537    2.3772   -0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140    2.0245   -0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339   -0.5329    0.1220 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775   -0.4929    1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339   -0.2907    2.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305   -0.6842    0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -2.0854    1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570   -3.1599    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.1097   -1.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663   -3.6935    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772    0.2697    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139    0.5278   -1.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    1.6011   -2.1056 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8137    2.9368   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1056    2.8923   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4308    3.9661    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161    4.9717    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    4.4070   -0.5956 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187   -0.0897    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5008   -0.4932   -0.9632 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7232   -0.0164    1.2830 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   -0.3280    1.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7262   -0.5494   -2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9375   -1.5311   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4976   -2.2914   -2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231   -1.4869   -2.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983   -0.9267    0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162    1.7327   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887    1.3377    1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878    0.2882    2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7051    0.9089    2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6548    2.2681    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1557    2.9656   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7870    2.3409   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -0.7162   -0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192   -0.3112    2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189   -2.0716    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617   -2.5234    2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4007   -4.0611    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289   -2.7196   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267   -2.6183   -1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0397   -4.1522   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -4.8060    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766   -3.3260    1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378   -3.4661   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    1.3190    0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946   -0.3045   -1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770    1.1597   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7549    2.0051   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4376    4.0416    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315    5.8964    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323    0.2476    2.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2343   -0.8919    0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 21 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 12  7  1  0
 28 24  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 31 62  1  0
 32 63  1  0
M  END

  Mrv1652309112104372D          

 32 33  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042   -2.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522   -2.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647   -1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7716   -1.6545    0.0000 S   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
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    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
    8.5737   -4.1250    0.0000 N   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248881

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)C(CSC1=CC=CS1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)

> <INCHI_KEY>
XFILPEOLDIKJHX-UHFFFAOYSA-N

> <FORMULA>
C23H31N3O4S2

> <MOLECULAR_WEIGHT>
477.64

> <EXACT_MASS>
477.175598838

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
49.32145356359099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-hydroxy-N-[1-(methylcarbamoyl)-2-phenylethyl]-2-(2-methylpropyl)-3-[(thiophen-2-ylsulfanyl)methyl]butanediamide

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.271991323666667

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.587941919434044

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.856090760115586

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9496916634537066

> <JCHEM_POLAR_SURFACE_AREA>
107.53

> <JCHEM_REFRACTIVITY>
127.30389999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-hydroxy-N-[1-(methylcarbamoyl)-2-phenylethyl]-2-(2-methylpropyl)-3-[(thiophen-2-ylsulfanyl)methyl]succinamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257977
     RDKit          3D
(2R,3R)-N-Hydroxy-N'-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-me...
 63 64  0  0  0  0  0  0  0  0999 V2000
   -5.2606   -1.3848   -1.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626   -1.1832   -1.4199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5836   -0.9697   -1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729   -1.2369   -2.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -0.4061    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119    1.0535    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8579    1.2638    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7314    0.8840    1.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0490    1.2299    1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6283    1.9942    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7537    2.3772   -0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140    2.0245   -0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339   -0.5329    0.1220 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775   -0.4929    1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339   -0.2907    2.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305   -0.6842    0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -2.0854    1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570   -3.1599    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.1097   -1.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663   -3.6935    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772    0.2697    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139    0.5278   -1.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    1.6011   -2.1056 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8137    2.9368   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1056    2.8923   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4308    3.9661    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161    4.9717    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    4.4070   -0.5956 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187   -0.0897    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5008   -0.4932   -0.9632 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7232   -0.0164    1.2830 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   -0.3280    1.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7262   -0.5494   -2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9375   -1.5311   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4976   -2.2914   -2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231   -1.4869   -2.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983   -0.9267    0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162    1.7327   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887    1.3377    1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878    0.2882    2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7051    0.9089    2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6548    2.2681    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1557    2.9656   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7870    2.3409   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -0.7162   -0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192   -0.3112    2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189   -2.0716    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617   -2.5234    2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4007   -4.0611    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289   -2.7196   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267   -2.6183   -1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0397   -4.1522   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -4.8060    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766   -3.3260    1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378   -3.4661   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    1.3190    0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946   -0.3045   -1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770    1.1597   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7549    2.0051   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4376    4.0416    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315    5.8964    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323    0.2476    2.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2343   -0.8919    0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 21 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 12  7  1  0
 28 24  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 31 62  1  0
 32 63  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       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       6.668  -5.390   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.928  -5.246   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.897  -4.102   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.667  -2.768   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0       5.174  -3.088   0.000  0.00  0.00           S+0
HETATM   14  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       8.002  -7.700   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      13.337  -4.620   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      16.004  -7.700   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9                                                       
CONECT   14    6   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18    5   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   21   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

COMPND    HMDB0257977
HETATM    1  C1  UNL     1      -5.261  -1.385  -1.658  1.00  0.00           C  
HETATM    2  N1  UNL     1      -3.963  -1.183  -1.420  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.584  -0.970  -1.169  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.673  -1.237  -2.015  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.088  -0.406   0.119  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.412   1.053   0.332  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.858   1.264   0.316  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.731   0.884   1.347  1.00  0.00           C  
HETATM    9  C7  UNL     1      -6.049   1.230   1.339  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.628   1.994   0.305  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.754   2.377  -0.713  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.414   2.025  -0.725  1.00  0.00           C  
HETATM   13  N2  UNL     1      -0.634  -0.533   0.122  1.00  0.00           N  
HETATM   14  C11 UNL     1       0.278  -0.493   1.151  1.00  0.00           C  
HETATM   15  O2  UNL     1      -0.234  -0.291   2.311  1.00  0.00           O  
HETATM   16  C12 UNL     1       1.731  -0.684   0.957  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.184  -2.085   1.016  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.757  -3.160   0.134  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.030  -3.110  -1.320  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.366  -3.693   0.388  1.00  0.00           C  
HETATM   21  C17 UNL     1       2.477   0.270   0.113  1.00  0.00           C  
HETATM   22  C18 UNL     1       2.014   0.528  -1.254  1.00  0.00           C  
HETATM   23  S1  UNL     1       3.190   1.601  -2.106  1.00  0.00           S  
HETATM   24  C19 UNL     1       3.814   2.937  -1.109  1.00  0.00           C  
HETATM   25  C20 UNL     1       5.106   2.892  -0.513  1.00  0.00           C  
HETATM   26  C21 UNL     1       5.431   3.966   0.231  1.00  0.00           C  
HETATM   27  C22 UNL     1       4.516   4.972   0.344  1.00  0.00           C  
HETATM   28  S2  UNL     1       3.205   4.407  -0.596  1.00  0.00           S  
HETATM   29  C23 UNL     1       3.919  -0.090   0.115  1.00  0.00           C  
HETATM   30  O3  UNL     1       4.501  -0.493  -0.963  1.00  0.00           O  
HETATM   31  N3  UNL     1       4.723  -0.016   1.283  1.00  0.00           N  
HETATM   32  O4  UNL     1       6.045  -0.328   1.208  1.00  0.00           O  
HETATM   33  H1  UNL     1      -5.726  -0.549  -2.253  1.00  0.00           H  
HETATM   34  H2  UNL     1      -5.938  -1.531  -0.755  1.00  0.00           H  
HETATM   35  H3  UNL     1      -5.498  -2.291  -2.342  1.00  0.00           H  
HETATM   36  H4  UNL     1      -3.623  -1.487  -2.722  1.00  0.00           H  
HETATM   37  H5  UNL     1      -2.498  -0.927   0.970  1.00  0.00           H  
HETATM   38  H6  UNL     1      -1.916   1.733  -0.400  1.00  0.00           H  
HETATM   39  H7  UNL     1      -2.089   1.338   1.402  1.00  0.00           H  
HETATM   40  H8  UNL     1      -4.288   0.288   2.156  1.00  0.00           H  
HETATM   41  H9  UNL     1      -6.705   0.909   2.152  1.00  0.00           H  
HETATM   42  H10 UNL     1      -7.655   2.268   0.285  1.00  0.00           H  
HETATM   43  H11 UNL     1      -6.156   2.966  -1.536  1.00  0.00           H  
HETATM   44  H12 UNL     1      -3.787   2.341  -1.540  1.00  0.00           H  
HETATM   45  H13 UNL     1      -0.231  -0.716  -0.875  1.00  0.00           H  
HETATM   46  H14 UNL     1       2.119  -0.311   2.007  1.00  0.00           H  
HETATM   47  H15 UNL     1       3.319  -2.072   0.964  1.00  0.00           H  
HETATM   48  H16 UNL     1       2.062  -2.523   2.082  1.00  0.00           H  
HETATM   49  H17 UNL     1       2.401  -4.061   0.476  1.00  0.00           H  
HETATM   50  H18 UNL     1       3.029  -2.720  -1.560  1.00  0.00           H  
HETATM   51  H19 UNL     1       1.227  -2.618  -1.912  1.00  0.00           H  
HETATM   52  H20 UNL     1       2.040  -4.152  -1.681  1.00  0.00           H  
HETATM   53  H21 UNL     1       0.354  -4.806   0.438  1.00  0.00           H  
HETATM   54  H22 UNL     1      -0.077  -3.326   1.314  1.00  0.00           H  
HETATM   55  H23 UNL     1      -0.238  -3.466  -0.510  1.00  0.00           H  
HETATM   56  H24 UNL     1       2.507   1.319   0.595  1.00  0.00           H  
HETATM   57  H25 UNL     1       1.895  -0.305  -1.924  1.00  0.00           H  
HETATM   58  H26 UNL     1       1.077   1.160  -1.208  1.00  0.00           H  
HETATM   59  H27 UNL     1       5.755   2.005  -0.678  1.00  0.00           H  
HETATM   60  H28 UNL     1       6.438   4.042   0.708  1.00  0.00           H  
HETATM   61  H29 UNL     1       4.632   5.896   0.924  1.00  0.00           H  
HETATM   62  H30 UNL     1       4.332   0.248   2.204  1.00  0.00           H  
HETATM   63  H31 UNL     1       6.234  -0.892   0.437  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36
CONECT    3    4    4    5
CONECT    5    6   13   37
CONECT    6    7   38   39
CONECT    7    8    8   12
CONECT    8    9   40
CONECT    9   10   10   41
CONECT   10   11   42
CONECT   11   12   12   43
CONECT   12   44
CONECT   13   14   45
CONECT   14   15   15   16
CONECT   16   17   21   46
CONECT   17   18   47   48
CONECT   18   19   20   49
CONECT   19   50   51   52
CONECT   20   53   54   55
CONECT   21   22   29   56
CONECT   22   23   57   58
CONECT   23   24
CONECT   24   25   25   28
CONECT   25   26   59
CONECT   26   27   27   60
CONECT   27   28   61
CONECT   29   30   30   31
CONECT   31   32   62
CONECT   32   63
END

HMDB0257977
     RDKit          3D
(2R,3R)-N-Hydroxy-N'-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-me...
 63 64  0  0  0  0  0  0  0  0999 V2000
   -5.2606   -1.3848   -1.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626   -1.1832   -1.4199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5836   -0.9697   -1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729   -1.2369   -2.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -0.4061    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119    1.0535    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8579    1.2638    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7314    0.8840    1.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0490    1.2299    1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6283    1.9942    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7537    2.3772   -0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140    2.0245   -0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339   -0.5329    0.1220 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775   -0.4929    1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339   -0.2907    2.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305   -0.6842    0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -2.0854    1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570   -3.1599    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.1097   -1.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663   -3.6935    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772    0.2697    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139    0.5278   -1.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    1.6011   -2.1056 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8137    2.9368   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1056    2.8923   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4308    3.9661    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161    4.9717    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    4.4070   -0.5956 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187   -0.0897    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5008   -0.4932   -0.9632 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7232   -0.0164    1.2830 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   -0.3280    1.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7262   -0.5494   -2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9375   -1.5311   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4976   -2.2914   -2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231   -1.4869   -2.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983   -0.9267    0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162    1.7327   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887    1.3377    1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878    0.2882    2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7051    0.9089    2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6548    2.2681    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1557    2.9656   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7870    2.3409   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -0.7162   -0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192   -0.3112    2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189   -2.0716    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617   -2.5234    2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4007   -4.0611    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289   -2.7196   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267   -2.6183   -1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0397   -4.1522   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -4.8060    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766   -3.3260    1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378   -3.4661   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    1.3190    0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946   -0.3045   -1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770    1.1597   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7549    2.0051   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4376    4.0416    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315    5.8964    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323    0.2476    2.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2343   -0.8919    0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 21 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 12  7  1  0
 28 24  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 31 62  1  0
 32 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[1-(Dihydroxycarbonimidoyl)-2-(thiophen-2-ylsulfanyl)ethyl]-4-methyl-N-[1-(methyl-C-hydroxycarbonimidoyl)-2-phenylethyl]pentanimidate	HMDB
2-[1-(Dihydroxycarbonimidoyl)-2-(thiophen-2-ylsulphanyl)ethyl]-4-methyl-N-[1-(methyl-C-hydroxycarbonimidoyl)-2-phenylethyl]pentanimidate	HMDB
2-[1-(Dihydroxycarbonimidoyl)-2-(thiophen-2-ylsulphanyl)ethyl]-4-methyl-N-[1-(methyl-C-hydroxycarbonimidoyl)-2-phenylethyl]pentanimidic acid	HMDB

Chemical Formula

C₂₃H₃₁N₃O₄S₂

Average Molecular Weight

477.64

Monoisotopic Molecular Weight

477.175598838

IUPAC Name

N'-hydroxy-N-[1-(methylcarbamoyl)-2-phenylethyl]-2-(2-methylpropyl)-3-[(thiophen-2-ylsulfanyl)methyl]butanediamide

Traditional Name

N'-hydroxy-N-[1-(methylcarbamoyl)-2-phenylethyl]-2-(2-methylpropyl)-3-[(thiophen-2-ylsulfanyl)methyl]succinamide

CAS Registry Number

Not Available

SMILES

CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)C(CSC1=CC=CS1)C(=O)NO

InChI Identifier

InChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)

InChI Key

XFILPEOLDIKJHX-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Amphetamine or derivatives
Aryl thioether
Alkylarylthioether
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Heteroaromatic compound
Thiophene
Carboxamide group
Hydroxamic acid
Secondary carboxylic acid amide
Organoheterocyclic compound
Thioether
Sulfenyl compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Carbonyl group
Organopnictogen 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	3.23	ALOGPS
logP	3.27	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	8.86	ChemAxon
pKa (Strongest Basic)	-0.95	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.53 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	127.3 m³·mol⁻¹	ChemAxon
Polarizability	49.32 Å³	ChemAxon
Number of Rings	2	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]+	199.343	30932474
DeepCCS	[M-H]-	196.985	30932474
DeepCCS	[M-2H]-	231.222	30932474
DeepCCS	[M+Na]+	206.427	30932474
AllCCS	[M+H]+	213.2	32859911
AllCCS	[M+H-H2O]+	211.4	32859911
AllCCS	[M+NH4]+	214.9	32859911
AllCCS	[M+Na]+	215.4	32859911
AllCCS	[M-H]-	202.6	32859911
AllCCS	[M+Na-2H]-	204.0	32859911
AllCCS	[M+HCOO]-	205.6	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Batimastat,1TMS,isomer #1	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)N(C)[Si](C)(C)C)C(CSC1=CC=CS1)C(=O)NO	3768.5	Semi standard non polar	33892256
Batimastat,1TMS,isomer #1	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)N(C)[Si](C)(C)C)C(CSC1=CC=CS1)C(=O)NO	3523.1	Standard non polar	33892256
Batimastat,1TMS,isomer #1	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)N(C)[Si](C)(C)C)C(CSC1=CC=CS1)C(=O)NO	4888.9	Standard polar	33892256
Batimastat,1TMS,isomer #2	CNC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(C)C)C(CSC1=CC=CS1)C(=O)NO)[Si](C)(C)C	3664.6	Semi standard non polar	33892256
Batimastat,1TMS,isomer #2	CNC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(C)C)C(CSC1=CC=CS1)C(=O)NO)[Si](C)(C)C	3473.1	Standard non polar	33892256
Batimastat,1TMS,isomer #2	CNC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(C)C)C(CSC1=CC=CS1)C(=O)NO)[Si](C)(C)C	4952.1	Standard polar	33892256
Batimastat,1TMS,isomer #3	CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)C(CSC1=CC=CS1)C(=O)N(O)[Si](C)(C)C	3688.0	Semi standard non polar	33892256
Batimastat,1TMS,isomer #3	CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)C(CSC1=CC=CS1)C(=O)N(O)[Si](C)(C)C	3453.7	Standard non polar	33892256
Batimastat,1TMS,isomer #3	CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)C(CSC1=CC=CS1)C(=O)N(O)[Si](C)(C)C	5050.9	Standard polar	33892256
Batimastat,2TMS,isomer #1	CC(C)CC(C(=O)N(C(CC1=CC=CC=C1)C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C(CSC1=CC=CS1)C(=O)NO	3680.9	Semi standard non polar	33892256
Batimastat,2TMS,isomer #1	CC(C)CC(C(=O)N(C(CC1=CC=CC=C1)C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C(CSC1=CC=CS1)C(=O)NO	3594.0	Standard non polar	33892256
Batimastat,2TMS,isomer #1	CC(C)CC(C(=O)N(C(CC1=CC=CC=C1)C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C(CSC1=CC=CS1)C(=O)NO	4580.1	Standard polar	33892256
Batimastat,2TMS,isomer #2	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)N(C)[Si](C)(C)C)C(CSC1=CC=CS1)C(=O)N(O)[Si](C)(C)C	3686.5	Semi standard non polar	33892256
Batimastat,2TMS,isomer #2	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)N(C)[Si](C)(C)C)C(CSC1=CC=CS1)C(=O)N(O)[Si](C)(C)C	3591.7	Standard non polar	33892256
Batimastat,2TMS,isomer #2	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)N(C)[Si](C)(C)C)C(CSC1=CC=CS1)C(=O)N(O)[Si](C)(C)C	4689.4	Standard polar	33892256
Batimastat,2TMS,isomer #3	CNC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(C)C)C(CSC1=CC=CS1)C(=O)N(O)[Si](C)(C)C)[Si](C)(C)C	3629.3	Semi standard non polar	33892256
Batimastat,2TMS,isomer #3	CNC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(C)C)C(CSC1=CC=CS1)C(=O)N(O)[Si](C)(C)C)[Si](C)(C)C	3531.8	Standard non polar	33892256
Batimastat,2TMS,isomer #3	CNC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(C)C)C(CSC1=CC=CS1)C(=O)N(O)[Si](C)(C)C)[Si](C)(C)C	4734.8	Standard polar	33892256
Batimastat,3TMS,isomer #1	CC(C)CC(C(=O)N(C(CC1=CC=CC=C1)C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C(CSC1=CC=CS1)C(=O)N(O)[Si](C)(C)C	3645.7	Semi standard non polar	33892256
Batimastat,3TMS,isomer #1	CC(C)CC(C(=O)N(C(CC1=CC=CC=C1)C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C(CSC1=CC=CS1)C(=O)N(O)[Si](C)(C)C	3633.6	Standard non polar	33892256
Batimastat,3TMS,isomer #1	CC(C)CC(C(=O)N(C(CC1=CC=CC=C1)C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C(CSC1=CC=CS1)C(=O)N(O)[Si](C)(C)C	4467.0	Standard polar	33892256
Batimastat,1TBDMS,isomer #1	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)N(C)[Si](C)(C)C(C)(C)C)C(CSC1=CC=CS1)C(=O)NO	4009.7	Semi standard non polar	33892256
Batimastat,1TBDMS,isomer #1	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)N(C)[Si](C)(C)C(C)(C)C)C(CSC1=CC=CS1)C(=O)NO	3712.1	Standard non polar	33892256
Batimastat,1TBDMS,isomer #1	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)N(C)[Si](C)(C)C(C)(C)C)C(CSC1=CC=CS1)C(=O)NO	4915.1	Standard polar	33892256
Batimastat,1TBDMS,isomer #2	CNC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(C)C)C(CSC1=CC=CS1)C(=O)NO)[Si](C)(C)C(C)(C)C	3905.2	Semi standard non polar	33892256
Batimastat,1TBDMS,isomer #2	CNC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(C)C)C(CSC1=CC=CS1)C(=O)NO)[Si](C)(C)C(C)(C)C	3674.5	Standard non polar	33892256
Batimastat,1TBDMS,isomer #2	CNC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(C)C)C(CSC1=CC=CS1)C(=O)NO)[Si](C)(C)C(C)(C)C	4922.6	Standard polar	33892256
Batimastat,1TBDMS,isomer #3	CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)C(CSC1=CC=CS1)C(=O)N(O)[Si](C)(C)C(C)(C)C	3893.8	Semi standard non polar	33892256
Batimastat,1TBDMS,isomer #3	CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)C(CSC1=CC=CS1)C(=O)N(O)[Si](C)(C)C(C)(C)C	3648.2	Standard non polar	33892256
Batimastat,1TBDMS,isomer #3	CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)C(CSC1=CC=CS1)C(=O)N(O)[Si](C)(C)C(C)(C)C	5030.4	Standard polar	33892256
Batimastat,2TBDMS,isomer #1	CC(C)CC(C(=O)N(C(CC1=CC=CC=C1)C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CSC1=CC=CS1)C(=O)NO	4150.1	Semi standard non polar	33892256
Batimastat,2TBDMS,isomer #1	CC(C)CC(C(=O)N(C(CC1=CC=CC=C1)C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CSC1=CC=CS1)C(=O)NO	3932.7	Standard non polar	33892256
Batimastat,2TBDMS,isomer #1	CC(C)CC(C(=O)N(C(CC1=CC=CC=C1)C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CSC1=CC=CS1)C(=O)NO	4663.6	Standard polar	33892256
Batimastat,2TBDMS,isomer #2	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)N(C)[Si](C)(C)C(C)(C)C)C(CSC1=CC=CS1)C(=O)N(O)[Si](C)(C)C(C)(C)C	4133.2	Semi standard non polar	33892256
Batimastat,2TBDMS,isomer #2	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)N(C)[Si](C)(C)C(C)(C)C)C(CSC1=CC=CS1)C(=O)N(O)[Si](C)(C)C(C)(C)C	3923.4	Standard non polar	33892256
Batimastat,2TBDMS,isomer #2	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)N(C)[Si](C)(C)C(C)(C)C)C(CSC1=CC=CS1)C(=O)N(O)[Si](C)(C)C(C)(C)C	4767.0	Standard polar	33892256
Batimastat,2TBDMS,isomer #3	CNC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(C)C)C(CSC1=CC=CS1)C(=O)N(O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4065.2	Semi standard non polar	33892256
Batimastat,2TBDMS,isomer #3	CNC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(C)C)C(CSC1=CC=CS1)C(=O)N(O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3867.9	Standard non polar	33892256
Batimastat,2TBDMS,isomer #3	CNC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(C)C)C(CSC1=CC=CS1)C(=O)N(O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4766.9	Standard polar	33892256
Batimastat,3TBDMS,isomer #1	CC(C)CC(C(=O)N(C(CC1=CC=CC=C1)C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CSC1=CC=CS1)C(=O)N(O)[Si](C)(C)C(C)(C)C	4310.2	Semi standard non polar	33892256
Batimastat,3TBDMS,isomer #1	CC(C)CC(C(=O)N(C(CC1=CC=CC=C1)C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CSC1=CC=CS1)C(=O)N(O)[Si](C)(C)C(C)(C)C	4119.1	Standard non polar	33892256
Batimastat,3TBDMS,isomer #1	CC(C)CC(C(=O)N(C(CC1=CC=CC=C1)C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CSC1=CC=CS1)C(=O)N(O)[Si](C)(C)C(C)(C)C	4587.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Batimastat GC-MS (Non-derivatized) - 70eV, Positive	splash10-06dl-7242900000-69b2544b640dfdcf27e4	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Batimastat GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Batimastat 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 - Batimastat 10V, Positive-QTOF	splash10-004i-0001900000-b6895b3694861f48abfc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Batimastat 20V, Positive-QTOF	splash10-000l-2559300000-45e702c64347031a0206	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Batimastat 40V, Positive-QTOF	splash10-01bl-2940000000-f0eaa52fdd9fcd0f2911	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Batimastat 10V, Negative-QTOF	splash10-004i-0102900000-71675a18dcdaab0fe31a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Batimastat 20V, Negative-QTOF	splash10-03di-2900000000-598e29c6db62e1033ffa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Batimastat 40V, Negative-QTOF	splash10-03di-4922000000-ad71b24bf16a59cc1a61	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

2209

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Batimastat

METLIN ID

Not Available

PubChem Compound

2299

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 Batimastat (HMDB0248881)

MOL for HMDB0248881 (Batimastat)

3D MOL for HMDB0248881 (Batimastat)

3D SDF for HMDB0248881 (Batimastat)

3D-SDF for HMDB0248881 (Batimastat)

PDB for HMDB0248881 (Batimastat)

3D PDB for HMDB0248881 (Batimastat)

SMILES for HMDB0248881 (Batimastat)

INCHI for HMDB0248881 (Batimastat)

Structure for HMDB0248881 (Batimastat)

3D Structure for HMDB0248881 (Batimastat)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra