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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:21:20 UTC

Update Date

2021-09-26 23:02:53 UTC

HMDB ID

HMDB0251077

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate

Description

Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethyl (2s,3s)-3-[[(2s)-1-[[(2s)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate 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

  Mrv1652309112110212D          

 25 25  0  0  0  0            999 V2000
   -3.5538    3.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137    2.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2837    1.9408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436    1.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335    1.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137    0.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373   -0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3177   -0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877   -1.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075   -0.7402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675   -1.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974   -2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -2.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675   -3.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -0.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828   -1.8316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929   -1.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330   -2.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533   -1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629   -0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731   -0.7402    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  3  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

HMDB0251077
     RDKit          3D
Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxo...
 51 51  0  0  0  0  0  0  0  0999 V2000
   -6.0871    0.6596   -3.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4807    0.2275   -2.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7548   -0.2880   -1.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8627    0.7873   -1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7145    1.9597   -0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5798    1.6615    0.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477    0.2819    0.0260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288    0.2839   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0973    0.7719   -1.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912   -0.2409    1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640   -1.5657    1.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3072   -2.6835    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -3.0530   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598   -3.9209    1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171   -0.1209    0.8213 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820    0.6530    1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103    1.2583    2.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241    0.7559    1.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078    0.4783    2.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747    1.8000    1.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0296    2.1311    1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943    3.2247    1.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6191    1.3045    0.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8189    1.6582   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8844    1.8481    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6149    1.0273   -4.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589   -0.6271   -0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1500   -1.1535   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029    1.1577   -1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3483    2.2509   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1221    2.8389   -0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4121    1.2340    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880   -0.1240    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0236    0.4651    1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -1.9302    2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189   -1.4150    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963   -2.5611   -0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -2.8537    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013   -2.5884   -0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911   -4.1589   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -3.7782    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -4.8387    0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0354   -4.0037    2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168   -0.6087    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    0.2051    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964    2.5287    2.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6603    2.5774   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1516    0.8663   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4427    2.8042    0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4514    1.8294    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6120    0.9839    0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 10 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  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 20 18  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 18 45  1  0
 20 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
M  END

  Mrv1652309112110212D          

 25 25  0  0  0  0            999 V2000
   -3.5538    3.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137    2.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2837    1.9408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436    1.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335    1.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137    0.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373   -0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3177   -0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877   -1.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075   -0.7402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675   -1.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974   -2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -2.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675   -3.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -0.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828   -1.8316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929   -1.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330   -2.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533   -1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629   -0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731   -0.7402    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  3  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251077

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)NC(CO)CC#C

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N2O6/c1-5-7-11(9-20)18-15(21)12(8-10(3)4)19-16(22)13-14(25-13)17(23)24-6-2/h1,10-14,20H,6-9H2,2-4H3,(H,18,21)(H,19,22)

> <INCHI_KEY>
ZPCQZAJQTXDACB-UHFFFAOYSA-N

> <FORMULA>
C17H26N2O6

> <MOLECULAR_WEIGHT>
354.403

> <EXACT_MASS>
354.179086565

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.68572546589048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-({1-[(1-hydroxypent-4-yn-2-yl)carbamoyl]-3-methylbutyl}carbamoyl)oxirane-2-carboxylate

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
-0.1436603856666664

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.371992609120472

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.109139556458775

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7674470895807204

> <JCHEM_POLAR_SURFACE_AREA>
117.26

> <JCHEM_REFRACTIVITY>
88.20859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-({1-[(1-hydroxypent-4-yn-2-yl)carbamoyl]-3-methylbutyl}carbamoyl)oxirane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251077
     RDKit          3D
Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxo...
 51 51  0  0  0  0  0  0  0  0999 V2000
   -6.0871    0.6596   -3.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4807    0.2275   -2.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7548   -0.2880   -1.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8627    0.7873   -1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7145    1.9597   -0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5798    1.6615    0.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477    0.2819    0.0260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288    0.2839   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0973    0.7719   -1.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912   -0.2409    1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640   -1.5657    1.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3072   -2.6835    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -3.0530   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598   -3.9209    1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171   -0.1209    0.8213 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820    0.6530    1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103    1.2583    2.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241    0.7559    1.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078    0.4783    2.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747    1.8000    1.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0296    2.1311    1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943    3.2247    1.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6191    1.3045    0.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8189    1.6582   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8844    1.8481    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6149    1.0273   -4.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589   -0.6271   -0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1500   -1.1535   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029    1.1577   -1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3483    2.2509   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1221    2.8389   -0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4121    1.2340    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880   -0.1240    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0236    0.4651    1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -1.9302    2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189   -1.4150    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963   -2.5611   -0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -2.8537    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013   -2.5884   -0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911   -4.1589   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -3.7782    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -4.8387    0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0354   -4.0037    2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168   -0.6087    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    0.2051    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964    2.5287    2.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6603    2.5774   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1516    0.8663   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4427    2.8042    0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4514    1.8294    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6120    0.9839    0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 10 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  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 20 18  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 18 45  1  0
 20 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -6.634   6.242   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.626   5.078   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.130   3.623   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.121   2.459   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.609   2.750   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.626   1.004   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.334  -0.509   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.790  -0.005   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.326  -1.673   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.830  -3.128   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -2.814  -1.382   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.806  -2.546   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.310  -4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.302  -5.165   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.210  -4.874   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.806  -6.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.294  -2.255   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.210  -0.800   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       0.714  -3.419   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.227  -3.128   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.235  -4.292   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.747  -4.001   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.259  -3.710   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.731  -1.673   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.243  -1.382   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    6                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   20   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0251077
HETATM    1  C1  UNL     1      -6.087   0.660  -3.752  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.481   0.228  -2.795  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.755  -0.288  -1.635  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.863   0.787  -1.037  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.714   1.960  -0.601  1.00  0.00           C  
HETATM    6  O1  UNL     1      -5.580   1.661   0.423  1.00  0.00           O  
HETATM    7  N1  UNL     1      -3.048   0.282   0.026  1.00  0.00           N  
HETATM    8  C6  UNL     1      -1.629   0.284  -0.010  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.097   0.772  -1.066  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.791  -0.241   1.093  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.264  -1.566   1.565  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.307  -2.684   0.599  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.023  -3.053  -0.005  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.760  -3.921   1.393  1.00  0.00           C  
HETATM   15  N2  UNL     1       0.617  -0.121   0.821  1.00  0.00           N  
HETATM   16  C12 UNL     1       1.482   0.653   1.627  1.00  0.00           C  
HETATM   17  O3  UNL     1       1.010   1.258   2.614  1.00  0.00           O  
HETATM   18  C13 UNL     1       2.924   0.756   1.322  1.00  0.00           C  
HETATM   19  O4  UNL     1       3.808   0.478   2.448  1.00  0.00           O  
HETATM   20  C14 UNL     1       3.775   1.800   1.872  1.00  0.00           C  
HETATM   21  C15 UNL     1       5.030   2.131   1.154  1.00  0.00           C  
HETATM   22  O5  UNL     1       5.594   3.225   1.399  1.00  0.00           O  
HETATM   23  O6  UNL     1       5.619   1.305   0.227  1.00  0.00           O  
HETATM   24  C16 UNL     1       6.819   1.658  -0.436  1.00  0.00           C  
HETATM   25  C17 UNL     1       7.884   1.848   0.618  1.00  0.00           C  
HETATM   26  H1  UNL     1      -6.615   1.027  -4.596  1.00  0.00           H  
HETATM   27  H2  UNL     1      -5.459  -0.627  -0.832  1.00  0.00           H  
HETATM   28  H3  UNL     1      -4.150  -1.154  -1.915  1.00  0.00           H  
HETATM   29  H4  UNL     1      -3.203   1.158  -1.844  1.00  0.00           H  
HETATM   30  H5  UNL     1      -5.348   2.251  -1.484  1.00  0.00           H  
HETATM   31  H6  UNL     1      -4.122   2.839  -0.343  1.00  0.00           H  
HETATM   32  H7  UNL     1      -6.412   1.234   0.140  1.00  0.00           H  
HETATM   33  H8  UNL     1      -3.488  -0.124   0.906  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.024   0.465   1.969  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.721  -1.930   2.469  1.00  0.00           H  
HETATM   36  H11 UNL     1      -2.319  -1.415   1.945  1.00  0.00           H  
HETATM   37  H12 UNL     1      -2.096  -2.561  -0.188  1.00  0.00           H  
HETATM   38  H13 UNL     1       0.850  -2.854   0.706  1.00  0.00           H  
HETATM   39  H14 UNL     1       0.201  -2.588  -0.992  1.00  0.00           H  
HETATM   40  H15 UNL     1       0.091  -4.159  -0.197  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.747  -3.778   1.828  1.00  0.00           H  
HETATM   42  H17 UNL     1      -1.666  -4.839   0.762  1.00  0.00           H  
HETATM   43  H18 UNL     1      -1.035  -4.004   2.230  1.00  0.00           H  
HETATM   44  H19 UNL     1       1.017  -0.609   0.002  1.00  0.00           H  
HETATM   45  H20 UNL     1       3.322   0.205   0.435  1.00  0.00           H  
HETATM   46  H21 UNL     1       3.396   2.529   2.588  1.00  0.00           H  
HETATM   47  H22 UNL     1       6.660   2.577  -1.037  1.00  0.00           H  
HETATM   48  H23 UNL     1       7.152   0.866  -1.112  1.00  0.00           H  
HETATM   49  H24 UNL     1       8.443   2.804   0.472  1.00  0.00           H  
HETATM   50  H25 UNL     1       7.451   1.829   1.638  1.00  0.00           H  
HETATM   51  H26 UNL     1       8.612   0.984   0.602  1.00  0.00           H  
CONECT    1    2    2    2   26
CONECT    2    3
CONECT    3    4   27   28
CONECT    4    5    7   29
CONECT    5    6   30   31
CONECT    6   32
CONECT    7    8   33
CONECT    8    9    9   10
CONECT   10   11   15   34
CONECT   11   12   35   36
CONECT   12   13   14   37
CONECT   13   38   39   40
CONECT   14   41   42   43
CONECT   15   16   44
CONECT   16   17   17   18
CONECT   18   19   20   45
CONECT   19   20
CONECT   20   21   46
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25   47   48
CONECT   25   49   50   51
END

HMDB0251077
     RDKit          3D
Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxo...
 51 51  0  0  0  0  0  0  0  0999 V2000
   -6.0871    0.6596   -3.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4807    0.2275   -2.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7548   -0.2880   -1.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8627    0.7873   -1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7145    1.9597   -0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5798    1.6615    0.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477    0.2819    0.0260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288    0.2839   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0973    0.7719   -1.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912   -0.2409    1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640   -1.5657    1.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3072   -2.6835    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -3.0530   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598   -3.9209    1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171   -0.1209    0.8213 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820    0.6530    1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103    1.2583    2.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241    0.7559    1.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078    0.4783    2.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747    1.8000    1.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0296    2.1311    1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943    3.2247    1.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6191    1.3045    0.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8189    1.6582   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8844    1.8481    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6149    1.0273   -4.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589   -0.6271   -0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1500   -1.1535   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029    1.1577   -1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3483    2.2509   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1221    2.8389   -0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4121    1.2340    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880   -0.1240    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0236    0.4651    1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -1.9302    2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189   -1.4150    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963   -2.5611   -0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -2.8537    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013   -2.5884   -0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911   -4.1589   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -3.7782    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -4.8387    0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0354   -4.0037    2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168   -0.6087    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    0.2051    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964    2.5287    2.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6603    2.5774   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1516    0.8663   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4427    2.8042    0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4514    1.8294    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6120    0.9839    0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 10 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  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 20 18  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 18 45  1  0
 20 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid	Generator

Chemical Formula

C₁₇H₂₆N₂O₆

Average Molecular Weight

354.403

Monoisotopic Molecular Weight

354.179086565

IUPAC Name

ethyl 3-({1-[(1-hydroxypent-4-yn-2-yl)carbamoyl]-3-methylbutyl}carbamoyl)oxirane-2-carboxylate

Traditional Name

ethyl 3-({1-[(1-hydroxypent-4-yn-2-yl)carbamoyl]-3-methylbutyl}carbamoyl)oxirane-2-carboxylate

CAS Registry Number

Not Available

SMILES

CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)NC(CO)CC#C

InChI Identifier

InChI=1S/C17H26N2O6/c1-5-7-11(9-20)18-15(21)12(8-10(3)4)19-16(22)13-14(25-13)17(23)24-6-2/h1,10-14,20H,6-9H2,2-4H3,(H,18,21)(H,19,22)

InChI Key

ZPCQZAJQTXDACB-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Leucine and derivatives

Alternative Parents

Substituents

Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Fatty acyl
Oxirane carboxylic acid or derivatives
Oxirane carboxylic acid
N-acyl-amine
Fatty amide
Secondary carboxylic acid amide
Carboxylic acid ester
Carboxamide group
Acetylide
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	0.36	ALOGPS
logP	-0.14	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.11	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	117.26 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	88.21 m³·mol⁻¹	ChemAxon
Polarizability	36.69 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	185.611	30932474
DeepCCS	[M-H]-	183.253	30932474
DeepCCS	[M-2H]-	216.233	30932474
DeepCCS	[M+Na]+	191.704	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate	CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)NC(CO)CC#C	3135.1	Standard polar	33892256
Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate	CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)NC(CO)CC#C	2232.5	Standard non polar	33892256
Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate	CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)NC(CO)CC#C	2560.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate,2TMS,isomer #1	C#CCC(CO[Si](C)(C)C)N(C(=O)C(CC(C)C)NC(=O)C1OC1C(=O)OCC)[Si](C)(C)C	2470.4	Semi standard non polar	33892256
Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate,2TMS,isomer #1	C#CCC(CO[Si](C)(C)C)N(C(=O)C(CC(C)C)NC(=O)C1OC1C(=O)OCC)[Si](C)(C)C	2486.7	Standard non polar	33892256
Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate,2TMS,isomer #1	C#CCC(CO[Si](C)(C)C)N(C(=O)C(CC(C)C)NC(=O)C1OC1C(=O)OCC)[Si](C)(C)C	3378.9	Standard polar	33892256
Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate,2TMS,isomer #2	C#CCC(CO[Si](C)(C)C)NC(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)OCC)[Si](C)(C)C	2455.9	Semi standard non polar	33892256
Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate,2TMS,isomer #2	C#CCC(CO[Si](C)(C)C)NC(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)OCC)[Si](C)(C)C	2483.6	Standard non polar	33892256
Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate,2TMS,isomer #2	C#CCC(CO[Si](C)(C)C)NC(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)OCC)[Si](C)(C)C	3337.0	Standard polar	33892256
Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate,2TMS,isomer #3	C#CCC(CO)N(C(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)OCC)[Si](C)(C)C)[Si](C)(C)C	2420.1	Semi standard non polar	33892256
Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate,2TMS,isomer #3	C#CCC(CO)N(C(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)OCC)[Si](C)(C)C)[Si](C)(C)C	2473.3	Standard non polar	33892256
Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate,2TMS,isomer #3	C#CCC(CO)N(C(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)OCC)[Si](C)(C)C)[Si](C)(C)C	3405.0	Standard polar	33892256
Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate,3TMS,isomer #1	C#CCC(CO[Si](C)(C)C)N(C(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)OCC)[Si](C)(C)C)[Si](C)(C)C	2485.4	Semi standard non polar	33892256
Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate,3TMS,isomer #1	C#CCC(CO[Si](C)(C)C)N(C(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)OCC)[Si](C)(C)C)[Si](C)(C)C	2564.2	Standard non polar	33892256
Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate,3TMS,isomer #1	C#CCC(CO[Si](C)(C)C)N(C(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)OCC)[Si](C)(C)C)[Si](C)(C)C	3050.6	Standard polar	33892256
Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate,2TBDMS,isomer #1	C#CCC(CO[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)NC(=O)C1OC1C(=O)OCC)[Si](C)(C)C(C)(C)C	2969.1	Semi standard non polar	33892256
Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate,2TBDMS,isomer #1	C#CCC(CO[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)NC(=O)C1OC1C(=O)OCC)[Si](C)(C)C(C)(C)C	2823.1	Standard non polar	33892256
Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate,2TBDMS,isomer #1	C#CCC(CO[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)NC(=O)C1OC1C(=O)OCC)[Si](C)(C)C(C)(C)C	3462.4	Standard polar	33892256
Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate,2TBDMS,isomer #2	C#CCC(CO[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)OCC)[Si](C)(C)C(C)(C)C	2935.4	Semi standard non polar	33892256
Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate,2TBDMS,isomer #2	C#CCC(CO[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)OCC)[Si](C)(C)C(C)(C)C	2835.0	Standard non polar	33892256
Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate,2TBDMS,isomer #2	C#CCC(CO[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)OCC)[Si](C)(C)C(C)(C)C	3432.5	Standard polar	33892256
Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate,2TBDMS,isomer #3	C#CCC(CO)N(C(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)OCC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2925.4	Semi standard non polar	33892256
Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate,2TBDMS,isomer #3	C#CCC(CO)N(C(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)OCC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2827.2	Standard non polar	33892256
Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate,2TBDMS,isomer #3	C#CCC(CO)N(C(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)OCC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3477.3	Standard polar	33892256
Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate,3TBDMS,isomer #1	C#CCC(CO[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)OCC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3194.7	Semi standard non polar	33892256
Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate,3TBDMS,isomer #1	C#CCC(CO[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)OCC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3085.4	Standard non polar	33892256
Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate,3TBDMS,isomer #1	C#CCC(CO[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)OCC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3261.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0040-7492000000-c8c7a7905b2abaaee23d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	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 - Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate 10V, Negative-QTOF	splash10-0udi-1039000000-36728d0b3934b0ab2b7c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate 20V, Negative-QTOF	splash10-016u-7592000000-2e200a98e3820faf0546	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate 40V, Negative-QTOF	splash10-0udi-4910000000-a773479233c87846511a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate 10V, Positive-QTOF	splash10-0a4i-0029000000-6dccaa332c388fca5cb0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate 20V, Positive-QTOF	splash10-06sr-4933000000-c8781f6b0b583095ef2d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate 40V, Positive-QTOF	splash10-0j4u-9500000000-00d70ebd63badc90b464	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156963342

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 Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate (HMDB0251077)

MOL for HMDB0251077 (Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate)

3D MOL for HMDB0251077 (Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate)

3D SDF for HMDB0251077 (Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate)

3D-SDF for HMDB0251077 (Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate)

PDB for HMDB0251077 (Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate)

3D PDB for HMDB0251077 (Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate)

SMILES for HMDB0251077 (Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate)

INCHI for HMDB0251077 (Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate)

Structure for HMDB0251077 (Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate)

3D Structure for HMDB0251077 (Ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-hydroxypent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra