Showing metabocard for N-(2,3-dihydroxybenzoyl)-L-serine trimer (MMDBc0056103)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:16:46 UTC
Update Date2022-08-12 20:09:35 UTC
Metabolite IDMMDBc0056103
Metabolite Identification
Common NameN-(2,3-dihydroxybenzoyl)-L-serine trimer
DescriptionN-(2,3-dihydroxybenzoyl)-L-serine trimer belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine. Based on a literature review a small amount of articles have been published on N-(2,3-dihydroxybenzoyl)-L-serine trimer.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f92503f29d0>


  Mrv1652306172222162D          

 52 54  0  0  1  0            999 V2000
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    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
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 13  4  1  0  0  0  0
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 16 10  1  0  0  0  0
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 18 12  1  0  0  0  0
 19  7  2  0  0  0  0
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 27 15  1  0  0  0  0
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 30 18  1  0  0  0  0
 16 31  1  1  0  0  0
 31 25  2  0  0  0  0
 17 32  1  1  0  0  0
 32 26  2  0  0  0  0
 18 33  1  6  0  0  0
 33 27  2  0  0  0  0
 34 10  1  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 37 21  1  0  0  0  0
 38 22  1  0  0  0  0
 39 23  1  0  0  0  0
 40 24  1  0  0  0  0
 25 41  1  4  0  0  0
 26 42  1  4  0  0  0
 27 43  1  4  0  0  0
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 45 28  1  0  0  0  0
 46 29  2  0  0  0  0
 47 30  2  0  0  0  0
 48 11  1  0  0  0  0
 48 30  1  0  0  0  0
 49 12  1  0  0  0  0
 49 29  1  0  0  0  0
 16 50  1  1  0  0  0
 17 51  1  1  0  0  0
 18 52  1  6  0  0  0
M  CHG  1  35  -1
M  END
Download

3D MOL for #<Metabolite:0x00007f92503f29d0>

Download
3D SDF for #<Metabolite:0x00007f92503f29d0>

  Mrv1652306172222162D          

 52 54  0  0  1  0            999 V2000
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    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
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 13  4  1  0  0  0  0
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 15  6  1  0  0  0  0
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 19  7  2  0  0  0  0
 20  8  2  0  0  0  0
 21  9  2  0  0  0  0
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 23 14  2  0  0  0  0
 23 20  1  0  0  0  0
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 31 25  2  0  0  0  0
 17 32  1  1  0  0  0
 32 26  2  0  0  0  0
 18 33  1  6  0  0  0
 33 27  2  0  0  0  0
 34 10  1  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 37 21  1  0  0  0  0
 38 22  1  0  0  0  0
 39 23  1  0  0  0  0
 40 24  1  0  0  0  0
 25 41  1  4  0  0  0
 26 42  1  4  0  0  0
 27 43  1  4  0  0  0
 44 28  2  0  0  0  0
 45 28  1  0  0  0  0
 46 29  2  0  0  0  0
 47 30  2  0  0  0  0
 48 11  1  0  0  0  0
 48 30  1  0  0  0  0
 49 12  1  0  0  0  0
 49 29  1  0  0  0  0
 16 50  1  1  0  0  0
 17 51  1  1  0  0  0
 18 52  1  6  0  0  0
M  CHG  1  35  -1
M  END
> <DATABASE_ID>
MMDBc0056103

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](COC(=O)[C@]([H])(COC(=O)[C@]([H])(CO)N=C(O)C1=C(O)C([O-])=CC=C1)N=C(O)C1=C(O)C(O)=CC=C1)(N=C(O)C1=C(O)C(O)=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H29N3O16/c34-10-16(31-25(41)13-4-1-7-19(35)22(13)38)29(46)49-12-18(33-27(43)15-6-3-9-21(37)24(15)40)30(47)48-11-17(28(44)45)32-26(42)14-5-2-8-20(36)23(14)39/h1-9,16-18,34-40H,10-12H2,(H,31,41)(H,32,42)(H,33,43)(H,44,45)/p-1/t16-,17-,18-/m0/s1

> <INCHI_KEY>
NTWRWGRCGVKQNS-BZSNNMDCSA-M

> <FORMULA>
C30H28N3O16

> <MOLECULAR_WEIGHT>
686.56

> <EXACT_MASS>
686.147505414

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
64.18323715273434

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S)-1-[(2S)-3-[(2S)-2-carboxy-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}ethoxy]-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-oxopropoxy]-3-hydroxy-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}-2-hydroxybenzen-1-olate

> <JCHEM_LOGP>
4.058561980333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.457164461737213

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8873989901668597

> <JCHEM_PKA_STRONGEST_BASIC>
-6.323220138779846

> <JCHEM_POLAR_SURFACE_AREA>
332.11

> <JCHEM_REFRACTIVITY>
173.48230000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S)-1-[(2S)-3-[(2S)-2-carboxy-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}ethoxy]-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-oxopropoxy]-3-hydroxy-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}-2-hydroxybenzenolate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f92503f29d0>
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PDB for #<Metabolite:0x00007f92503f29d0>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.006   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.673   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.340   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.673   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.340   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.006   6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.339   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       6.668   6.930   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      20.005   6.930   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      13.337   4.620   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O-1
HETATM   36  O   UNK     0      26.674   6.160   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      24.006   4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      21.339   4.620   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      20.005   3.850   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      17.338   3.850   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      14.670   8.470   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      16.004   6.160   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   50  H   UNK     0       9.336   5.390   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      17.338   5.390   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      13.337   7.700   0.000  0.00  0.00           H+0
CONECT    1    4    7                                                       
CONECT    2    5    8                                                       
CONECT    3    6    9                                                       
CONECT    4    1   13                                                       
CONECT    5    2   14                                                       
CONECT    6    3   15                                                       
CONECT    7    1   19                                                       
CONECT    8    2   20                                                       
CONECT    9    3   21                                                       
CONECT   10   16   34                                                       
CONECT   11   17   48                                                       
CONECT   12   18   49                                                       
CONECT   13    4   22   25                                                  
CONECT   14    5   23   26                                                  
CONECT   15    6   24   27                                                  
CONECT   16   10   29   31   50                                             
CONECT   17   11   28   32   51                                             
CONECT   18   12   30   33   52                                             
CONECT   19    7   22   35                                                  
CONECT   20    8   23   36                                                  
CONECT   21    9   24   37                                                  
CONECT   22   13   19   38                                                  
CONECT   23   14   20   39                                                  
CONECT   24   15   21   40                                                  
CONECT   25   13   31   41                                                  
CONECT   26   14   32   42                                                  
CONECT   27   15   33   43                                                  
CONECT   28   17   44   45                                                  
CONECT   29   16   46   49                                                  
CONECT   30   18   47   48                                                  
CONECT   31   16   25                                                       
CONECT   32   17   26                                                       
CONECT   33   18   27                                                       
CONECT   34   10                                                            
CONECT   35   19                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39   23                                                            
CONECT   40   24                                                            
CONECT   41   25                                                            
CONECT   42   26                                                            
CONECT   43   27                                                            
CONECT   44   28                                                            
CONECT   45   28                                                            
CONECT   46   29                                                            
CONECT   47   30                                                            
CONECT   48   11   30                                                       
CONECT   49   12   29                                                       
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

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3D PDB for #<Metabolite:0x00007f92503f29d0>
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SMILES for #<Metabolite:0x00007f92503f29d0>
[H][C@@](COC(=O)[C@]([H])(COC(=O)[C@]([H])(CO)N=C(O)C1=C(O)C([O-])=CC=C1)N=C(O)C1=C(O)C(O)=CC=C1)(N=C(O)C1=C(O)C(O)=CC=C1)C(O)=O
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INCHI for #<Metabolite:0x00007f92503f29d0>
InChI=1S/C30H29N3O16/c34-10-16(31-25(41)13-4-1-7-19(35)22(13)38)29(46)49-12-18(33-27(43)15-6-3-9-21(37)24(15)40)30(47)48-11-17(28(44)45)32-26(42)14-5-2-8-20(36)23(14)39/h1-9,16-18,34-40H,10-12H2,(H,31,41)(H,32,42)(H,33,43)(H,44,45)/p-1/t16-,17-,18-/m0/s1
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SynonymsNot Available
Molecular FormulaC30H28N3O16
Average Mass686.56
Monoisotopic Mass686.147505414
IUPAC Name3-{[(2S)-1-[(2S)-3-[(2S)-2-carboxy-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}ethoxy]-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-oxopropoxy]-3-hydroxy-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}-2-hydroxybenzen-1-olate
Traditional Name3-{[(2S)-1-[(2S)-3-[(2S)-2-carboxy-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}ethoxy]-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-oxopropoxy]-3-hydroxy-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}-2-hydroxybenzenolate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)[C@]([H])(COC(=O)[C@]([H])(CO)N=C(O)C1=C(O)C([O-])=CC=C1)N=C(O)C1=C(O)C(O)=CC=C1)(N=C(O)C1=C(O)C(O)=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C30H29N3O16/c34-10-16(31-25(41)13-4-1-7-19(35)22(13)38)29(46)49-12-18(33-27(43)15-6-3-9-21(37)24(15)40)30(47)48-11-17(28(44)45)32-26(42)14-5-2-8-20(36)23(14)39/h1-9,16-18,34-40H,10-12H2,(H,31,41)(H,32,42)(H,33,43)(H,44,45)/p-1/t16-,17-,18-/m0/s1
InChI KeyNTWRWGRCGVKQNS-BZSNNMDCSA-M