MiMeDB: Showing metabocard for 2-(S-Glutathionyl)acetyl chloride (MMDBc0029968)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:48:46 UTC

Update Date

2024-04-30 19:43:46 UTC

Metabolite ID

MMDBc0029968

Metabolite Identification

Common Name

2-(S-Glutathionyl)acetyl chloride

Description

2-(s-glutathionyl)acetyl chloride belongs to the class of Peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. (inferred from compound structure)

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 08131209222D          

 26 25  0  0  0  0            999 V2000
   -4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5243   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2388   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5243    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
  6 14  1  1  0  0  0
 15  3  1  4  0  0  0
 15 11  2  0  0  0  0
  7 16  1  1  0  0  0
 16  9  2  0  0  0  0
 17  8  2  0  0  0  0
  9 18  1  4  0  0  0
 19 10  2  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  2  0  0  0  0
 23 12  1  0  0  0  0
 24  4  1  0  0  0  0
 24  5  1  0  0  0  0
  6 25  1  1  0  0  0
  7 26  1  1  0  0  0
M  END

HMDB0060342
     RDKit          3D
2-(S-Glutathionyl)acetyl chloride
 42 41  0  0  0  0  0  0  0  0999 V2000
   -3.1387    0.9373   -0.3019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8339   -0.2964   -0.5349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0026   -1.4895   -0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541   -1.9328    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087   -1.0186    0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117    0.1366    1.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322   -1.2522    0.4163 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898   -0.3578    0.8225 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6543   -0.9914    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759   -1.4143   -1.0914 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4868   -2.1812   -1.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5956   -3.4990   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6242   -4.1155   -0.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648   -4.1888    0.2435 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2895    0.8940    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635    0.8613   -1.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233    2.0165    0.6206 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234    3.2347   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580    4.2878    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5308    4.0091    1.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    5.5444   -0.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8796   -0.5512    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5464   -1.6044    0.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0870    0.3471    1.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210    1.1118   -1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8707    1.7055   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380   -0.1189   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190   -2.3535   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -1.3664   -1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579   -2.3347    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880   -2.8922   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    0.2320    2.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758   -0.1233    1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919   -1.8968    1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344   -0.2651    0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256   -2.2592   -2.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2476   -1.5176   -0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8490    1.2653   -2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834    3.6454   -0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750    3.0462   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110    6.3719    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0007    0.3739    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  8 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  2 22  1  0
 22 23  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  6
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  1
  9 34  1  0
  9 35  1  0
 11 36  1  0
 11 37  1  0
 16 38  1  0
 18 39  1  0
 18 40  1  0
 21 41  1  0
 24 42  1  0
M  END

  Mrv0541 08131209222D          

 26 25  0  0  0  0            999 V2000
   -4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5243   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2388   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5243    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
  6 14  1  1  0  0  0
 15  3  1  4  0  0  0
 15 11  2  0  0  0  0
  7 16  1  1  0  0  0
 16  9  2  0  0  0  0
 17  8  2  0  0  0  0
  9 18  1  4  0  0  0
 19 10  2  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  2  0  0  0  0
 23 12  1  0  0  0  0
 24  4  1  0  0  0  0
 24  5  1  0  0  0  0
  6 25  1  1  0  0  0
  7 26  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029968

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](N)(CCC(O)=N[C@@]([H])(CSCC(Cl)=O)C(O)=NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18ClN3O7S/c13-8(17)5-24-4-7(11(21)15-3-10(19)20)16-9(18)2-1-6(14)12(22)23/h6-7H,1-5,14H2,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7-/m0/s1

> <INCHI_KEY>
QUWRSBQWJGCKIV-BQBZGAKWSA-N

> <FORMULA>
C12H18ClN3O7S

> <MOLECULAR_WEIGHT>
383.805

> <EXACT_MASS>
383.055398342

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
35.87229489972073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-chloro-2-oxoethyl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-3.184619615753647

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.575438148244108

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.820554221503154

> <JCHEM_PKA_STRONGEST_BASIC>
9.53721942066391

> <JCHEM_POLAR_SURFACE_AREA>
182.87

> <JCHEM_REFRACTIVITY>
84.89999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C12H18clN3O7S

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060342
     RDKit          3D
2-(S-Glutathionyl)acetyl chloride
 42 41  0  0  0  0  0  0  0  0999 V2000
   -3.1387    0.9373   -0.3019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8339   -0.2964   -0.5349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0026   -1.4895   -0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541   -1.9328    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087   -1.0186    0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117    0.1366    1.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322   -1.2522    0.4163 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898   -0.3578    0.8225 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6543   -0.9914    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759   -1.4143   -1.0914 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4868   -2.1812   -1.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5956   -3.4990   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6242   -4.1155   -0.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648   -4.1888    0.2435 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2895    0.8940    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635    0.8613   -1.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233    2.0165    0.6206 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234    3.2347   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580    4.2878    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5308    4.0091    1.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    5.5444   -0.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8796   -0.5512    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5464   -1.6044    0.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0870    0.3471    1.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210    1.1118   -1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8707    1.7055   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380   -0.1189   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190   -2.3535   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -1.3664   -1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579   -2.3347    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880   -2.8922   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    0.2320    2.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758   -0.1233    1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919   -1.8968    1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344   -0.2651    0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256   -2.2592   -2.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2476   -1.5176   -0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8490    1.2653   -2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834    3.6454   -0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750    3.0462   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110    6.3719    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0007    0.3739    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  8 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  2 22  1  0
 22 23  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  6
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  1
  9 34  1  0
  9 35  1  0
 11 36  1  0
 11 37  1  0
 16 38  1  0
 18 39  1  0
 18 40  1  0
 21 41  1  0
 24 42  1  0
M  END

HEADER    PROTEIN                                 13-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
HETATM   14  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   25  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    9                                                       
CONECT    3   10   15                                                       
CONECT    4    7   24                                                       
CONECT    5    8   24                                                       
CONECT    6    1   12   14   25                                             
CONECT    7    4   11   16   26                                             
CONECT    8    5   13   17                                                  
CONECT    9    2   16   18                                                  
CONECT   10    3   19   20                                                  
CONECT   11    7   15   21                                                  
CONECT   12    6   22   23                                                  
CONECT   13    8                                                            
CONECT   14    6                                                            
CONECT   15    3   11                                                       
CONECT   16    7    9                                                       
CONECT   17    8                                                            
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   10                                                            
CONECT   21   11                                                            
CONECT   22   12                                                            
CONECT   23   12                                                            
CONECT   24    4    5                                                       
CONECT   25    6                                                            
CONECT   26    7                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0060342
HETATM    1  N1  UNL     1      -3.139   0.937  -0.302  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.834  -0.296  -0.535  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.003  -1.489  -0.791  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.054  -1.933   0.254  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.009  -1.019   0.673  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.312   0.137   1.363  1.00  0.00           O  
HETATM    7  N2  UNL     1       0.232  -1.252   0.416  1.00  0.00           N  
HETATM    8  C5  UNL     1       1.290  -0.358   0.822  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.654  -0.991   0.660  1.00  0.00           C  
HETATM   10  S1  UNL     1       2.876  -1.414  -1.091  1.00  0.00           S  
HETATM   11  C7  UNL     1       4.487  -2.181  -1.330  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.596  -3.499  -0.663  1.00  0.00           C  
HETATM   13  O2  UNL     1       5.624  -4.115  -0.744  1.00  0.00           O  
HETATM   14 CL1  UNL     1       3.265  -4.189   0.244  1.00  0.00          CL  
HETATM   15  C9  UNL     1       1.290   0.894   0.024  1.00  0.00           C  
HETATM   16  O3  UNL     1       1.464   0.861  -1.333  1.00  0.00           O  
HETATM   17  N3  UNL     1       1.123   2.017   0.621  1.00  0.00           N  
HETATM   18  C10 UNL     1       1.123   3.235  -0.158  1.00  0.00           C  
HETATM   19  C11 UNL     1       1.958   4.288   0.498  1.00  0.00           C  
HETATM   20  O4  UNL     1       2.531   4.009   1.566  1.00  0.00           O  
HETATM   21  O5  UNL     1       2.095   5.544  -0.062  1.00  0.00           O  
HETATM   22  C12 UNL     1      -4.880  -0.551   0.505  1.00  0.00           C  
HETATM   23  O6  UNL     1      -5.546  -1.604   0.395  1.00  0.00           O  
HETATM   24  O7  UNL     1      -5.087   0.347   1.535  1.00  0.00           O  
HETATM   25  H1  UNL     1      -2.521   1.112  -1.127  1.00  0.00           H  
HETATM   26  H2  UNL     1      -3.871   1.706  -0.348  1.00  0.00           H  
HETATM   27  H3  UNL     1      -4.438  -0.119  -1.477  1.00  0.00           H  
HETATM   28  H4  UNL     1      -3.719  -2.353  -0.954  1.00  0.00           H  
HETATM   29  H5  UNL     1      -2.508  -1.366  -1.783  1.00  0.00           H  
HETATM   30  H6  UNL     1      -2.658  -2.335   1.131  1.00  0.00           H  
HETATM   31  H7  UNL     1      -1.588  -2.892  -0.141  1.00  0.00           H  
HETATM   32  H8  UNL     1      -0.935   0.232   2.298  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.176  -0.123   1.906  1.00  0.00           H  
HETATM   34  H10 UNL     1       2.792  -1.897   1.246  1.00  0.00           H  
HETATM   35  H11 UNL     1       3.434  -0.265   0.984  1.00  0.00           H  
HETATM   36  H12 UNL     1       4.726  -2.259  -2.417  1.00  0.00           H  
HETATM   37  H13 UNL     1       5.248  -1.518  -0.824  1.00  0.00           H  
HETATM   38  H14 UNL     1       0.849   1.265  -2.021  1.00  0.00           H  
HETATM   39  H15 UNL     1       0.083   3.645  -0.243  1.00  0.00           H  
HETATM   40  H16 UNL     1       1.475   3.046  -1.195  1.00  0.00           H  
HETATM   41  H17 UNL     1       1.711   6.372   0.394  1.00  0.00           H  
HETATM   42  H18 UNL     1      -6.001   0.374   2.003  1.00  0.00           H  
CONECT    1    2   25   26
CONECT    2    3   22   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6    7    7
CONECT    6   32
CONECT    7    8
CONECT    8    9   15   33
CONECT    9   10   34   35
CONECT   10   11
CONECT   11   12   36   37
CONECT   12   13   13   14
CONECT   15   16   17   17
CONECT   16   38
CONECT   17   18
CONECT   18   19   39   40
CONECT   19   20   20   21
CONECT   21   41
CONECT   22   23   23   24
CONECT   24   42
END

HMDB0060342
     RDKit          3D
2-(S-Glutathionyl)acetyl chloride
 42 41  0  0  0  0  0  0  0  0999 V2000
   -3.1387    0.9373   -0.3019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8339   -0.2964   -0.5349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0026   -1.4895   -0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541   -1.9328    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087   -1.0186    0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117    0.1366    1.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322   -1.2522    0.4163 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898   -0.3578    0.8225 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6543   -0.9914    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759   -1.4143   -1.0914 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4868   -2.1812   -1.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5956   -3.4990   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6242   -4.1155   -0.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648   -4.1888    0.2435 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2895    0.8940    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635    0.8613   -1.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233    2.0165    0.6206 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234    3.2347   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580    4.2878    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5308    4.0091    1.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    5.5444   -0.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8796   -0.5512    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5464   -1.6044    0.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0870    0.3471    1.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210    1.1118   -1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8707    1.7055   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380   -0.1189   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190   -2.3535   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -1.3664   -1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579   -2.3347    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880   -2.8922   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    0.2320    2.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758   -0.1233    1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919   -1.8968    1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344   -0.2651    0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256   -2.2592   -2.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2476   -1.5176   -0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8490    1.2653   -2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834    3.6454   -0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750    3.0462   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110    6.3719    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0007    0.3739    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  8 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  2 22  1  0
 22 23  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  6
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  1
  9 34  1  0
  9 35  1  0
 11 36  1  0
 11 37  1  0
 16 38  1  0
 18 39  1  0
 18 40  1  0
 21 41  1  0
 24 42  1  0
M  END

Synonyms

Not Available

Molecular Formula

C₁₂H₁₈ClN₃O₇S

Average Mass

383.805

Monoisotopic Mass

383.055398342

IUPAC Name

(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-chloro-2-oxoethyl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

Traditional Name

C12H18clN3O7S

CAS Registry Number

Not Available

SMILES

[H][C@](N)(CCC(O)=N[C@@]([H])(CSCC(Cl)=O)C(O)=NCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C12H18ClN3O7S/c13-8(17)5-24-4-7(11(21)15-3-10(19)20)16-9(18)2-1-6(14)12(22)23/h6-7H,1-5,14H2,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7-/m0/s1

InChI Key

QUWRSBQWJGCKIV-BQBZGAKWSA-N

Chemical Taxonomy

Functional Ontology

Physical Properties

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-052u-8029000000-324c56f17994090f48eb	2017-09-20	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-0a4i-4310279000-9c4fc8665e7da781e314	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_3_2) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_4_7) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("2-(S-Glutathionyl)acetyl chloride,2TBDMS,#3" TMS) - 70eV, Positive	Not Available	2021-10-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0g5i-2159000000-39febf94c6c5a174f114	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9782000000-f948d78248213c9398f6	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9530000000-8fe6fe1aea8b1b1e7c48	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-06si-1319000000-6f9b6df89090f7f53b9d	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-3923000000-90175f07c7cd3d67709e	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0596-5900000000-1475da48240fd5656f33	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0039000000-d760339369cddc0464fa	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001s-2933000000-56c257ec3a56dc94ada0	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-9510000000-72c153ea79ce99841cda	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05fr-0192000000-187c7a023576f60034e0	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ac3-1890000000-9c8da758934152c4b3e1	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-5900000000-7731c5a92bff6f55f910	2021-10-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Biological Properties

Human Proteins and Enzymes

Human Pathways

Metabolic Reactions

Health Effects and Bioactivity

Microbial Sources

Exposure Sources

Host Biospecimen and Location

External Links

References

Showing metabocard for 2-(S-Glutathionyl)acetyl chloride (MMDBc0029968)

MOL for #<Metabolite:0x00007fdf14018f38>

3D MOL for #<Metabolite:0x00007fdf14018f38>

3D SDF for #<Metabolite:0x00007fdf14018f38>

3D-SDF for #<Metabolite:0x00007fdf14018f38>

PDB for #<Metabolite:0x00007fdf14018f38>

3D PDB for #<Metabolite:0x00007fdf14018f38>

SMILES for #<Metabolite:0x00007fdf14018f38>

INCHI for #<Metabolite:0x00007fdf14018f38>

Structure for #<Metabolite:0x00007fdf14018f38>

3D Structure for #<Metabolite:0x00007fdf14018f38>