Showing metabocard for 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene (MMDBc0029961)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:48:29 UTC
Update Date2024-04-30 19:43:37 UTC
Metabolite IDMMDBc0029961
Metabolite Identification
Common Name1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene
Description1-nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene 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:0x00007f9231ee8b88>


  Mrv0541 08131209222D          

 38 39  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
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  7  5  1  0  0  0  0
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 37 14  1  0  0  0  0
 38 18  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f9231ee8b88>

HMDB0060329
     RDKit          3D
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene
 58 59  0  0  0  0  0  0  0  0999 V2000
   -5.4636   -2.4978   -1.5127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9217   -2.5083   -0.1530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4230   -1.2640    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9835   -0.0353   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5023    0.0318   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971   -0.8391   -1.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7320    0.2536   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 25  1  0
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  2 37  1  6
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 31 57  1  0
 34 58  1  0
M  CHG  2  19   1  21  -1
M  END
Download

3D SDF for #<Metabolite:0x00007f9231ee8b88>


  Mrv0541 08131209222D          

 38 39  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
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  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
 10  2  1  0  0  0  0
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 13  3  2  0  0  0  0
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 15 25  1  4  0  0  0
 26 16  2  0  0  0  0
 27 16  1  0  0  0  0
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 29 19  1  0  0  0  0
 30 20  2  0  0  0  0
 31 20  1  0  0  0  0
 32 24  2  0  0  0  0
 33 24  2  0  0  0  0
 34  9  1  0  0  0  0
 34 14  1  0  0  0  0
 11 35  1  1  0  0  0
 12 36  1  1  0  0  0
 37 14  1  0  0  0  0
 38 18  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029961

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C=CC2=C(C(=CC=C2)N(=O)=O)C1([H])O)C(O)=NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N4O9S/c21-11(20(30)31)5-7-15(25)23-12(19(29)22-8-16(26)27)9-34-14-6-4-10-2-1-3-13(24(32)33)17(10)18(14)28/h1-4,6,11-12,14,18,28H,5,7-9,21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/t11-,12-,14?,18?/m0/s1

> <INCHI_KEY>
FCTXJUPCCZHZHU-WXFCVCCESA-N

> <FORMULA>
C20H24N4O9S

> <MOLECULAR_WEIGHT>
496.491

> <EXACT_MASS>
496.126399076

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
47.0787177743537

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1-hydroxy-8-nitro-1,2-dihydronaphthalen-2-yl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <ALOGPS_LOGP>
-1.47

> <JCHEM_LOGP>
-1.7247003347293473

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.5332950093892985

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.828524183963789

> <JCHEM_PKA_STRONGEST_BASIC>
9.537265647054829

> <JCHEM_POLAR_SURFACE_AREA>
231.84999999999997

> <JCHEM_REFRACTIVITY>
121.42789999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1R)-1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-[(1-hydroxy-8-nitro-1,2-dihydronaphthalen-2-yl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f9231ee8b88>

HMDB0060329
     RDKit          3D
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene
 58 59  0  0  0  0  0  0  0  0999 V2000
   -5.4636   -2.4978   -1.5127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9217   -2.5083   -0.1530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4230   -1.2640    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9835   -0.0353   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5023    0.0318   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971   -0.8391   -1.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9477    0.8955    0.4995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    1.1890    0.6869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7320    0.2536   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934    0.7405    0.1797 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967   -0.3560   -0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929   -1.7265   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337   -2.4066    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382   -1.7834    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2285   -2.4861    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4387   -1.8942    1.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6351   -0.6125    1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6565    0.1099    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9312    1.4367   -0.0703 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.5328    2.0077   -1.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7585    2.1732    0.7774 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.4377   -0.5002    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4504    0.2612   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    0.3200   -2.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064    2.5728    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015    3.6240    1.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354    2.7990   -0.5578 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049    4.0966   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    4.7737    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8794    4.2056    1.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831    6.0580    0.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4509   -3.7137    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219   -4.4722   -0.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1254   -4.0125    1.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5090   -2.6046   -1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0710   -3.3302   -1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8361   -2.6117   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5326   -1.2429    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9845   -1.1884    1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4004    0.0013   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3451    0.9004    0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612   -0.7310   -2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233    1.0378    1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125    0.4618   -1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.7861    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580   -0.3484   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355   -2.2485   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   -3.4275    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9967   -3.5053    1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1938   -2.4454    2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5743   -0.1108    1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518    1.3033   -0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427   -0.5277   -2.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2614    3.4761    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700    3.9462   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    4.7315   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568    6.8377   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1893   -4.0283    2.2341 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
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
 22 23  1  0
 23 24  1  0
  8 25  1  0
 25 26  1  0
 25 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
  2 32  1  0
 32 33  2  0
 32 34  1  0
 23 11  1  0
 22 14  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  6
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  6 42  1  0
  8 43  1  1
  9 44  1  0
  9 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 28 55  1  0
 28 56  1  0
 31 57  1  0
 34 58  1  0
M  CHG  2  19   1  21  -1
M  END
Download

PDB for #<Metabolite:0x00007f9231ee8b88>

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  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+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  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+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  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   35  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1   10                                                       
CONECT    3    1   13                                                       
CONECT    4    6   10                                                       
CONECT    5    7   11                                                       
CONECT    6    4   14                                                       
CONECT    7    5   15                                                       
CONECT    8   16   22                                                       
CONECT    9   12   34                                                       
CONECT   10    2    4   17                                                  
CONECT   11    5   20   21   35                                             
CONECT   12    9   19   23   36                                             
CONECT   13    3   17   24                                                  
CONECT   14    6   18   34   37                                             
CONECT   15    7   23   25                                                  
CONECT   16    8   26   27                                                  
CONECT   17   10   13   18                                                  
CONECT   18   14   17   28   38                                             
CONECT   19   12   22   29                                                  
CONECT   20   11   30   31                                                  
CONECT   21   11                                                            
CONECT   22    8   19                                                       
CONECT   23   12   15                                                       
CONECT   24   13   32   33                                                  
CONECT   25   15                                                            
CONECT   26   16                                                            
CONECT   27   16                                                            
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   20                                                            
CONECT   31   20                                                            
CONECT   32   24                                                            
CONECT   33   24                                                            
CONECT   34    9   14                                                       
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   14                                                            
CONECT   38   18                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END
Download

3D PDB for #<Metabolite:0x00007f9231ee8b88>

COMPND    HMDB0060329
HETATM    1  N1  UNL     1      -5.464  -2.498  -1.513  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.922  -2.508  -0.153  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.423  -1.264   0.509  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.984  -0.035  -0.226  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.502   0.032  -0.249  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.797  -0.839  -1.075  1.00  0.00           O  
HETATM    7  N2  UNL     1      -2.948   0.895   0.499  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.581   1.189   0.687  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.732   0.254  -0.160  1.00  0.00           C  
HETATM   10  S1  UNL     1       0.993   0.740   0.180  1.00  0.00           S  
HETATM   11  C7  UNL     1       2.097  -0.356  -0.797  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.993  -1.726  -0.301  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.934  -2.407   0.292  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.238  -1.783   0.500  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.229  -2.486   1.208  1.00  0.00           C  
HETATM   16  C12 UNL     1       6.439  -1.894   1.480  1.00  0.00           C  
HETATM   17  C13 UNL     1       6.635  -0.612   1.039  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.656   0.110   0.326  1.00  0.00           C  
HETATM   19  N3  UNL     1       5.931   1.437  -0.070  1.00  0.00           N1+
HETATM   20  O2  UNL     1       5.533   2.008  -1.075  1.00  0.00           O  
HETATM   21  O3  UNL     1       6.758   2.173   0.777  1.00  0.00           O1-
HETATM   22  C15 UNL     1       4.438  -0.500   0.056  1.00  0.00           C  
HETATM   23  C16 UNL     1       3.450   0.261  -0.749  1.00  0.00           C  
HETATM   24  O4  UNL     1       3.941   0.320  -2.079  1.00  0.00           O  
HETATM   25  C17 UNL     1      -1.206   2.573   0.344  1.00  0.00           C  
HETATM   26  O5  UNL     1      -1.802   3.624   1.002  1.00  0.00           O  
HETATM   27  N4  UNL     1      -0.335   2.799  -0.558  1.00  0.00           N  
HETATM   28  C18 UNL     1       0.105   4.097  -0.973  1.00  0.00           C  
HETATM   29  C19 UNL     1       0.765   4.774   0.153  1.00  0.00           C  
HETATM   30  O6  UNL     1       0.879   4.206   1.257  1.00  0.00           O  
HETATM   31  O7  UNL     1       1.283   6.058   0.036  1.00  0.00           O  
HETATM   32  C20 UNL     1      -5.451  -3.714   0.568  1.00  0.00           C  
HETATM   33  O8  UNL     1      -6.222  -4.472  -0.048  1.00  0.00           O  
HETATM   34  O9  UNL     1      -5.125  -4.013   1.863  1.00  0.00           O  
HETATM   35  H1  UNL     1      -6.509  -2.605  -1.407  1.00  0.00           H  
HETATM   36  H2  UNL     1      -5.071  -3.330  -1.988  1.00  0.00           H  
HETATM   37  H3  UNL     1      -3.836  -2.612  -0.224  1.00  0.00           H  
HETATM   38  H4  UNL     1      -6.533  -1.243   0.586  1.00  0.00           H  
HETATM   39  H5  UNL     1      -4.985  -1.188   1.537  1.00  0.00           H  
HETATM   40  H6  UNL     1      -5.400   0.001  -1.266  1.00  0.00           H  
HETATM   41  H7  UNL     1      -5.345   0.900   0.294  1.00  0.00           H  
HETATM   42  H8  UNL     1      -2.861  -0.731  -2.081  1.00  0.00           H  
HETATM   43  H9  UNL     1      -1.323   1.038   1.771  1.00  0.00           H  
HETATM   44  H10 UNL     1      -0.912   0.462  -1.229  1.00  0.00           H  
HETATM   45  H11 UNL     1      -0.841  -0.786   0.143  1.00  0.00           H  
HETATM   46  H12 UNL     1       1.658  -0.348  -1.833  1.00  0.00           H  
HETATM   47  H13 UNL     1       1.036  -2.248  -0.433  1.00  0.00           H  
HETATM   48  H14 UNL     1       2.806  -3.427   0.648  1.00  0.00           H  
HETATM   49  H15 UNL     1       4.997  -3.505   1.526  1.00  0.00           H  
HETATM   50  H16 UNL     1       7.194  -2.445   2.025  1.00  0.00           H  
HETATM   51  H17 UNL     1       7.574  -0.111   1.233  1.00  0.00           H  
HETATM   52  H18 UNL     1       3.452   1.303  -0.377  1.00  0.00           H  
HETATM   53  H19 UNL     1       3.743  -0.528  -2.559  1.00  0.00           H  
HETATM   54  H20 UNL     1      -2.261   3.476   1.870  1.00  0.00           H  
HETATM   55  H21 UNL     1       0.870   3.946  -1.785  1.00  0.00           H  
HETATM   56  H22 UNL     1      -0.722   4.732  -1.356  1.00  0.00           H  
HETATM   57  H23 UNL     1       0.657   6.838  -0.078  1.00  0.00           H  
HETATM   58  H24 UNL     1      -4.189  -4.028   2.234  1.00  0.00           H  
CONECT    1    2   35   36
CONECT    2    3   32   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6    7    7
CONECT    6   42
CONECT    7    8
CONECT    8    9   25   43
CONECT    9   10   44   45
CONECT   10   11
CONECT   11   12   23   46
CONECT   12   13   13   47
CONECT   13   14   48
CONECT   14   15   15   22
CONECT   15   16   49
CONECT   16   17   17   50
CONECT   17   18   51
CONECT   18   19   22   22
CONECT   19   20   20   21
CONECT   22   23
CONECT   23   24   52
CONECT   24   53
CONECT   25   26   27   27
CONECT   26   54
CONECT   27   28
CONECT   28   29   55   56
CONECT   29   30   30   31
CONECT   31   57
CONECT   32   33   33   34
CONECT   34   58
END
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SMILES for #<Metabolite:0x00007f9231ee8b88>

[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C=CC2=C(C(=CC=C2)N(=O)=O)C1([H])O)C(O)=NCC(O)=O)C(O)=O
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INCHI for #<Metabolite:0x00007f9231ee8b88>

InChI=1S/C20H24N4O9S/c21-11(20(30)31)5-7-15(25)23-12(19(29)22-8-16(26)27)9-34-14-6-4-10-2-1-3-13(24(32)33)17(10)18(14)28/h1-4,6,11-12,14,18,28H,5,7-9,21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/t11-,12-,14?,18?/m0/s1
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SynonymsNot Available
Molecular FormulaC20H24N4O9S
Average Mass496.491
Monoisotopic Mass496.126399076
IUPAC Name(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1-hydroxy-8-nitro-1,2-dihydronaphthalen-2-yl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid
Traditional Name(2S)-2-amino-4-{[(1R)-1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-[(1-hydroxy-8-nitro-1,2-dihydronaphthalen-2-yl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C=CC2=C(C(=CC=C2)N(=O)=O)C1([H])O)C(O)=NCC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C20H24N4O9S/c21-11(20(30)31)5-7-15(25)23-12(19(29)22-8-16(26)27)9-34-14-6-4-10-2-1-3-13(24(32)33)17(10)18(14)28/h1-4,6,11-12,14,18,28H,5,7-9,21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/t11-,12-,14?,18?/m0/s1
InChI KeyFCTXJUPCCZHZHU-WXFCVCCESA-N