Showing metabocard for 2-(S-Glutathionyl)acetyl glutathione (MMDBc0029969)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:48:48 UTC
Update Date2024-04-30 19:43:49 UTC
Metabolite IDMMDBc0029969
Metabolite Identification
Common Name2-(S-Glutathionyl)acetyl glutathione
Description2-(s-glutathionyl)acetyl glutathione 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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005645ca2f58f8>


  Mrv0541 08131209222D          

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M  END
Download

3D MOL for #<Metabolite:0x00005645ca2f58f8>

HMDB0060343
     RDKit          3D
2-(S-Glutathionyl)acetyl glutathione
 77 76  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for #<Metabolite:0x00005645ca2f58f8>


  Mrv0541 08131209222D          

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    7.4763    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18  9  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 10 23  1  1  0  0  0
 11 24  1  1  0  0  0
 25  5  1  4  0  0  0
 25 19  2  0  0  0  0
 26  6  1  4  0  0  0
 26 20  2  0  0  0  0
 12 27  1  1  0  0  0
 27 14  2  0  0  0  0
 13 28  1  1  0  0  0
 28 15  2  0  0  0  0
 14 29  1  4  0  0  0
 15 30  1  4  0  0  0
 31 16  2  0  0  0  0
 32 16  1  0  0  0  0
 33 17  2  0  0  0  0
 34 17  1  0  0  0  0
 35 18  2  0  0  0  0
 36 19  1  0  0  0  0
 37 20  1  0  0  0  0
 38 21  2  0  0  0  0
 39 21  1  0  0  0  0
 40 22  2  0  0  0  0
 41 22  1  0  0  0  0
 42  7  1  0  0  0  0
 42  9  1  0  0  0  0
 43  8  1  0  0  0  0
 43 18  1  0  0  0  0
 10 44  1  1  0  0  0
 11 45  1  1  0  0  0
 12 46  1  1  0  0  0
 13 47  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029969

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H34N6O13S2/c23-10(21(38)39)1-3-14(29)27-12(19(36)25-5-16(31)32)7-42-9-18(35)43-8-13(20(37)26-6-17(33)34)28-15(30)4-2-11(24)22(40)41/h10-13H,1-9,23-24H2,(H,25,36)(H,26,37)(H,27,29)(H,28,30)(H,31,32)(H,33,34)(H,38,39)(H,40,41)/t10-,11-,12-,13-/m0/s1

> <INCHI_KEY>
QEJUVDVAWJBQIG-CYDGBPFRSA-N

> <FORMULA>
C22H34N6O13S2

> <MOLECULAR_WEIGHT>
654.668

> <EXACT_MASS>
654.162526584

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
63.017745369878476

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.21

> <JCHEM_LOGP>
-2.1541961699999996

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.4221501613892515

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9942701976087567

> <JCHEM_POLAR_SURFACE_AREA>
348.66999999999996

> <JCHEM_REFRACTIVITY>
148.02389999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1R)-2-[(2-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-(carboxymethyl-C-hydroxycarbonimidoyl)ethyl]sulfanyl}acetyl)sulfanyl]-1-(carboxymethyl-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00005645ca2f58f8>

HMDB0060343
     RDKit          3D
2-(S-Glutathionyl)acetyl glutathione
 77 76  0  0  0  0  0  0  0  0999 V2000
   -8.5130   -0.7040   -0.6577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1741   -1.1243   -0.2478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2066   -0.5977   -1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7665   -0.9385   -0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9477   -0.3696   -2.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2302   -0.7200   -3.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    0.4275   -1.8627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5501    0.9093   -0.5841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0920    1.3575   -0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117    1.9920    0.7864 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886    0.6805    2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971   -0.3563    1.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8757   -1.2984    2.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057   -0.2327    0.1215 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7254   -1.6508   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8203   -1.6856    0.9149 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6948   -0.5630    0.9339 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8953   -0.5276    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3690   -1.6922   -0.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7719    0.6295    0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472    1.9620    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879    2.2589   -1.2094 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2960    3.6637   -1.2794 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6632    1.4315   -1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8109    0.2278   -1.9837 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551    1.9337   -1.6977 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995   -3.0051    0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274   -3.3320    1.7174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1502   -3.8842   -0.0247 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7768   -5.1658   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278   -6.0282    1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246   -7.1744    1.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590   -5.6062    2.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479    2.0588   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036    2.6707    1.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3042    2.5082   -0.8788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1161    3.6321   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8853    4.8192   -1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0646    4.8033   -2.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5914    5.9796   -1.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9008   -0.5869    1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8542   -0.8963    1.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8114    0.2863    1.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8914   -1.4164   -1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4057    0.2116   -1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1230   -2.2470   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3502    0.5150   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4961   -0.9626   -2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4627   -0.4364   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5945   -2.0130   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376   -1.6434   -3.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287    0.0719    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972    2.1527   -1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390    0.4877   -1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0759    1.1530    2.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976    0.2591    2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0645   -2.5576    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424   -1.6750   -1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922   -1.6763    1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9969   -2.0346   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7070    0.4659   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1450    0.6969    1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830    2.3200    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1033    2.6937    0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6213    2.2489   -1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6780    4.1924   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674    4.1252   -2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639    2.5853   -2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2547   -3.9587    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050   -5.7314   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8955   -5.0857   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7367   -5.6195    2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030    3.6483    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1823    3.3464   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9572    3.8556    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3549    5.9973   -0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2342   -0.0615    2.5834 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
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 16 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
  8 34  1  0
 34 35  1  0
 34 36  2  3
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
  2 41  1  0
 41 42  2  0
 41 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  1
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  6 51  1  0
  8 52  1  1
  9 53  1  0
  9 54  1  0
 11 55  1  0
 11 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  1
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  6
 23 66  1  0
 23 67  1  0
 26 68  1  0
 28 69  1  0
 30 70  1  0
 30 71  1  0
 33 72  1  0
 35 73  1  0
 37 74  1  0
 37 75  1  0
 40 76  1  0
 43 77  1  0
M  END
Download

PDB for #<Metabolite:0x00005645ca2f58f8>

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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   42  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   43  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   44  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    3   10                                                       
CONECT    2    4   11                                                       
CONECT    3    1   14                                                       
CONECT    4    2   15                                                       
CONECT    5   16   25                                                       
CONECT    6   17   26                                                       
CONECT    7   12   42                                                       
CONECT    8   13   43                                                       
CONECT    9   18   42                                                       
CONECT   10    1   21   23   44                                             
CONECT   11    2   22   24   45                                             
CONECT   12    7   19   27   46                                             
CONECT   13    8   20   28   47                                             
CONECT   14    3   27   29                                                  
CONECT   15    4   28   30                                                  
CONECT   16    5   31   32                                                  
CONECT   17    6   33   34                                                  
CONECT   18    9   35   43                                                  
CONECT   19   12   25   36                                                  
CONECT   20   13   26   37                                                  
CONECT   21   10   38   39                                                  
CONECT   22   11   40   41                                                  
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25    5   19                                                       
CONECT   26    6   20                                                       
CONECT   27   12   14                                                       
CONECT   28   13   15                                                       
CONECT   29   14                                                            
CONECT   30   15                                                            
CONECT   31   16                                                            
CONECT   32   16                                                            
CONECT   33   17                                                            
CONECT   34   17                                                            
CONECT   35   18                                                            
CONECT   36   19                                                            
CONECT   37   20                                                            
CONECT   38   21                                                            
CONECT   39   21                                                            
CONECT   40   22                                                            
CONECT   41   22                                                            
CONECT   42    7    9                                                       
CONECT   43    8   18                                                       
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   92    0
END
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3D PDB for #<Metabolite:0x00005645ca2f58f8>

COMPND    HMDB0060343
HETATM    1  N1  UNL     1      -8.513  -0.704  -0.658  1.00  0.00           N  
HETATM    2  C1  UNL     1      -7.174  -1.124  -0.248  1.00  0.00           C  
HETATM    3  C2  UNL     1      -6.207  -0.598  -1.259  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.767  -0.938  -1.000  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.948  -0.370  -2.097  1.00  0.00           C  
HETATM    6  O1  UNL     1      -4.230  -0.720  -3.397  1.00  0.00           O  
HETATM    7  N2  UNL     1      -2.998   0.428  -1.863  1.00  0.00           N  
HETATM    8  C5  UNL     1      -2.550   0.909  -0.584  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.092   1.357  -0.781  1.00  0.00           C  
HETATM   10  S1  UNL     1      -0.412   1.992   0.786  1.00  0.00           S  
HETATM   11  C7  UNL     1      -0.289   0.681   2.016  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.697  -0.356   1.633  1.00  0.00           C  
HETATM   13  O2  UNL     1       0.876  -1.298   2.374  1.00  0.00           O  
HETATM   14  S2  UNL     1       1.606  -0.233   0.121  1.00  0.00           S  
HETATM   15  C9  UNL     1       2.725  -1.651  -0.100  1.00  0.00           C  
HETATM   16  C10 UNL     1       3.820  -1.686   0.915  1.00  0.00           C  
HETATM   17  N3  UNL     1       4.695  -0.563   0.934  1.00  0.00           N  
HETATM   18  C11 UNL     1       5.895  -0.528   0.451  1.00  0.00           C  
HETATM   19  O3  UNL     1       6.369  -1.692  -0.140  1.00  0.00           O  
HETATM   20  C12 UNL     1       6.772   0.630   0.494  1.00  0.00           C  
HETATM   21  C13 UNL     1       6.247   1.962   0.165  1.00  0.00           C  
HETATM   22  C14 UNL     1       5.788   2.259  -1.209  1.00  0.00           C  
HETATM   23  N4  UNL     1       5.296   3.664  -1.279  1.00  0.00           N  
HETATM   24  C15 UNL     1       4.663   1.432  -1.641  1.00  0.00           C  
HETATM   25  O4  UNL     1       4.811   0.228  -1.984  1.00  0.00           O  
HETATM   26  O5  UNL     1       3.355   1.934  -1.698  1.00  0.00           O  
HETATM   27  C16 UNL     1       4.500  -3.005   0.847  1.00  0.00           C  
HETATM   28  O6  UNL     1       5.527  -3.332   1.717  1.00  0.00           O  
HETATM   29  N5  UNL     1       4.150  -3.884  -0.025  1.00  0.00           N  
HETATM   30  C17 UNL     1       4.777  -5.166  -0.124  1.00  0.00           C  
HETATM   31  C18 UNL     1       4.528  -6.028   1.048  1.00  0.00           C  
HETATM   32  O7  UNL     1       5.025  -7.174   1.082  1.00  0.00           O  
HETATM   33  O8  UNL     1       3.759  -5.606   2.113  1.00  0.00           O  
HETATM   34  C19 UNL     1      -3.348   2.059  -0.128  1.00  0.00           C  
HETATM   35  O9  UNL     1      -3.104   2.671   1.080  1.00  0.00           O  
HETATM   36  N6  UNL     1      -4.304   2.508  -0.879  1.00  0.00           N  
HETATM   37  C20 UNL     1      -5.116   3.632  -0.479  1.00  0.00           C  
HETATM   38  C21 UNL     1      -4.885   4.819  -1.309  1.00  0.00           C  
HETATM   39  O10 UNL     1      -4.065   4.803  -2.243  1.00  0.00           O  
HETATM   40  O11 UNL     1      -5.591   5.980  -1.051  1.00  0.00           O  
HETATM   41  C22 UNL     1      -6.901  -0.587   1.089  1.00  0.00           C  
HETATM   42  O12 UNL     1      -5.854  -0.896   1.698  1.00  0.00           O  
HETATM   43  O13 UNL     1      -7.811   0.286   1.708  1.00  0.00           O  
HETATM   44  H1  UNL     1      -8.891  -1.416  -1.305  1.00  0.00           H  
HETATM   45  H2  UNL     1      -8.406   0.212  -1.125  1.00  0.00           H  
HETATM   46  H3  UNL     1      -7.123  -2.247  -0.231  1.00  0.00           H  
HETATM   47  H4  UNL     1      -6.350   0.515  -1.303  1.00  0.00           H  
HETATM   48  H5  UNL     1      -6.496  -0.963  -2.284  1.00  0.00           H  
HETATM   49  H6  UNL     1      -4.463  -0.436  -0.038  1.00  0.00           H  
HETATM   50  H7  UNL     1      -4.594  -2.013  -0.859  1.00  0.00           H  
HETATM   51  H8  UNL     1      -4.538  -1.643  -3.687  1.00  0.00           H  
HETATM   52  H9  UNL     1      -2.529   0.072   0.141  1.00  0.00           H  
HETATM   53  H10 UNL     1      -1.097   2.153  -1.529  1.00  0.00           H  
HETATM   54  H11 UNL     1      -0.539   0.488  -1.155  1.00  0.00           H  
HETATM   55  H12 UNL     1       0.076   1.153   2.958  1.00  0.00           H  
HETATM   56  H13 UNL     1      -1.298   0.259   2.203  1.00  0.00           H  
HETATM   57  H14 UNL     1       2.065  -2.558   0.045  1.00  0.00           H  
HETATM   58  H15 UNL     1       3.042  -1.675  -1.144  1.00  0.00           H  
HETATM   59  H16 UNL     1       3.292  -1.676   1.925  1.00  0.00           H  
HETATM   60  H17 UNL     1       5.997  -2.035  -1.013  1.00  0.00           H  
HETATM   61  H18 UNL     1       7.707   0.466  -0.112  1.00  0.00           H  
HETATM   62  H19 UNL     1       7.145   0.697   1.572  1.00  0.00           H  
HETATM   63  H20 UNL     1       5.483   2.320   0.935  1.00  0.00           H  
HETATM   64  H21 UNL     1       7.103   2.694   0.367  1.00  0.00           H  
HETATM   65  H22 UNL     1       6.621   2.249  -1.953  1.00  0.00           H  
HETATM   66  H23 UNL     1       5.678   4.192  -0.471  1.00  0.00           H  
HETATM   67  H24 UNL     1       5.567   4.125  -2.151  1.00  0.00           H  
HETATM   68  H25 UNL     1       3.064   2.585  -2.411  1.00  0.00           H  
HETATM   69  H26 UNL     1       6.255  -3.959   1.406  1.00  0.00           H  
HETATM   70  H27 UNL     1       4.405  -5.731  -1.013  1.00  0.00           H  
HETATM   71  H28 UNL     1       5.896  -5.086  -0.246  1.00  0.00           H  
HETATM   72  H29 UNL     1       2.737  -5.619   2.091  1.00  0.00           H  
HETATM   73  H30 UNL     1      -2.803   3.648   1.055  1.00  0.00           H  
HETATM   74  H31 UNL     1      -6.182   3.346  -0.575  1.00  0.00           H  
HETATM   75  H32 UNL     1      -4.957   3.856   0.608  1.00  0.00           H  
HETATM   76  H33 UNL     1      -6.355   5.997  -0.402  1.00  0.00           H  
HETATM   77  H34 UNL     1      -8.234  -0.062   2.583  1.00  0.00           H  
CONECT    1    2   44   45
CONECT    2    3   41   46
CONECT    3    4   47   48
CONECT    4    5   49   50
CONECT    5    6    7    7
CONECT    6   51
CONECT    7    8
CONECT    8    9   34   52
CONECT    9   10   53   54
CONECT   10   11
CONECT   11   12   55   56
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   57   58
CONECT   16   17   27   59
CONECT   17   18   18
CONECT   18   19   20
CONECT   19   60
CONECT   20   21   61   62
CONECT   21   22   63   64
CONECT   22   23   24   65
CONECT   23   66   67
CONECT   24   25   25   26
CONECT   26   68
CONECT   27   28   29   29
CONECT   28   69
CONECT   29   30
CONECT   30   31   70   71
CONECT   31   32   32   33
CONECT   33   72
CONECT   34   35   36   36
CONECT   35   73
CONECT   36   37
CONECT   37   38   74   75
CONECT   38   39   39   40
CONECT   40   76
CONECT   41   42   42   43
CONECT   43   77
END
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SMILES for #<Metabolite:0x00005645ca2f58f8>

[H][C@](N)(CCC(O)=N[C@@]([H])(CSCC(=O)SC[C@]([H])(N=C(O)CC[C@]([H])(N)C(O)=O)C(O)=NCC(O)=O)C(O)=NCC(O)=O)C(O)=O
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INCHI for #<Metabolite:0x00005645ca2f58f8>

InChI=1S/C22H34N6O13S2/c23-10(21(38)39)1-3-14(29)27-12(19(36)25-5-16(31)32)7-42-9-18(35)43-8-13(20(37)26-6-17(33)34)28-15(30)4-2-11(24)22(40)41/h10-13H,1-9,23-24H2,(H,25,36)(H,26,37)(H,27,29)(H,28,30)(H,31,32)(H,33,34)(H,38,39)(H,40,41)/t10-,11-,12-,13-/m0/s1
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SynonymsNot Available
Molecular FormulaC22H34N6O13S2
Average Mass654.668
Monoisotopic Mass654.162526584
IUPAC Name(2S)-2-amino-4-{[(1R)-2-[(2-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulfanyl}acetyl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid
Traditional Name(2S)-2-amino-4-{[(1R)-2-[(2-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-(carboxymethyl-C-hydroxycarbonimidoyl)ethyl]sulfanyl}acetyl)sulfanyl]-1-(carboxymethyl-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@](N)(CCC(O)=N[C@@]([H])(CSCC(=O)SC[C@]([H])(N=C(O)CC[C@]([H])(N)C(O)=O)C(O)=NCC(O)=O)C(O)=NCC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C22H34N6O13S2/c23-10(21(38)39)1-3-14(29)27-12(19(36)25-5-16(31)32)7-42-9-18(35)43-8-13(20(37)26-6-17(33)34)28-15(30)4-2-11(24)22(40)41/h10-13H,1-9,23-24H2,(H,25,36)(H,26,37)(H,27,29)(H,28,30)(H,31,32)(H,33,34)(H,38,39)(H,40,41)/t10-,11-,12-,13-/m0/s1
InChI KeyQEJUVDVAWJBQIG-CYDGBPFRSA-N