Showing metabocard for Amonabactin P 693 (MMDBc0006942)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 00:17:28 UTC
Update Date2022-08-31 06:26:29 UTC
Metabolite IDMMDBc0006942
Metabolite Identification
Common NameAmonabactin P 693
DescriptionAmonabactin P 693 belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on Amonabactin P 693.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x0000556b6af86828>


  Mrv1652305152102172D          

 53 55  0  0  1  0            999 V2000
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  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
    7.1447   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  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
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    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
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    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
    7.1447   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 21 10  2  0  0  0  0
 21 11  1  0  0  0  0
 21 20  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 20  1  0  0  0  0
 27 16  2  0  0  0  0
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 29 22  2  0  0  0  0
 29 27  1  0  0  0  0
 30 23  2  0  0  0  0
 30 28  1  0  0  0  0
 31 22  1  0  0  0  0
 32 23  1  0  0  0  0
 33 24  1  0  0  0  0
 34 25  1  0  0  0  0
 35 26  1  0  0  0  0
 24 36  1  1  0  0  0
 37 18  1  4  0  0  0
 37 31  2  0  0  0  0
 38 19  1  4  0  0  0
 38 32  2  0  0  0  0
 25 39  1  6  0  0  0
 39 33  2  0  0  0  0
 26 40  1  6  0  0  0
 40 34  2  0  0  0  0
 41 27  1  0  0  0  0
 42 28  1  0  0  0  0
 43 29  1  0  0  0  0
 44 30  1  0  0  0  0
 45 31  1  0  0  0  0
 46 32  1  0  0  0  0
 33 47  1  4  0  0  0
 34 48  1  4  0  0  0
 49 35  2  0  0  0  0
 50 35  1  0  0  0  0
 24 51  1  1  0  0  0
 25 52  1  6  0  0  0
 26 53  1  6  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x0000556b6af86828>

Download
3D SDF for #<Metabolite:0x0000556b6af86828>

  Mrv1652305152102172D          

 53 55  0  0  1  0            999 V2000
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  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
    7.1447   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  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
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    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
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    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
    7.1447   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 21 10  2  0  0  0  0
 21 11  1  0  0  0  0
 21 20  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 20  1  0  0  0  0
 27 16  2  0  0  0  0
 28 17  2  0  0  0  0
 29 22  2  0  0  0  0
 29 27  1  0  0  0  0
 30 23  2  0  0  0  0
 30 28  1  0  0  0  0
 31 22  1  0  0  0  0
 32 23  1  0  0  0  0
 33 24  1  0  0  0  0
 34 25  1  0  0  0  0
 35 26  1  0  0  0  0
 24 36  1  1  0  0  0
 37 18  1  4  0  0  0
 37 31  2  0  0  0  0
 38 19  1  4  0  0  0
 38 32  2  0  0  0  0
 25 39  1  6  0  0  0
 39 33  2  0  0  0  0
 26 40  1  6  0  0  0
 40 34  2  0  0  0  0
 41 27  1  0  0  0  0
 42 28  1  0  0  0  0
 43 29  1  0  0  0  0
 44 30  1  0  0  0  0
 45 31  1  0  0  0  0
 46 32  1  0  0  0  0
 33 47  1  4  0  0  0
 34 48  1  4  0  0  0
 49 35  2  0  0  0  0
 50 35  1  0  0  0  0
 24 51  1  1  0  0  0
 25 52  1  6  0  0  0
 26 53  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0006942

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](N)(CCCCN=C(O)C1=C(O)C(O)=CC=C1)C(O)=N[C@@]([H])(CCCCN=C(O)C1=C(O)C(O)=CC=C1)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H43N5O10/c36-24(14-4-6-18-37-31(45)22-12-8-16-27(41)29(22)43)33(47)39-25(34(48)40-26(35(49)50)20-21-10-2-1-3-11-21)15-5-7-19-38-32(46)23-13-9-17-28(42)30(23)44/h1-3,8-13,16-17,24-26,41-44H,4-7,14-15,18-20,36H2,(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H,49,50)/t24-,25-,26-/m0/s1

> <INCHI_KEY>
ASZMRCGOWFMPCF-GSDHBNRESA-N

> <FORMULA>
C35H43N5O10

> <MOLECULAR_WEIGHT>
693.754

> <EXACT_MASS>
693.300992605

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
72.90664133630918

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-2-{[(2S)-2-amino-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene]amino}-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene]amino}-3-phenylpropanoic acid

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
3.905942943194046

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.7628401975014145

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.040338827901555

> <JCHEM_PKA_STRONGEST_BASIC>
9.278240162180103

> <JCHEM_POLAR_SURFACE_AREA>
274.59999999999997

> <JCHEM_REFRACTIVITY>
184.57450000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-2-{[(2S)-2-amino-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene]amino}-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene]amino}-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x0000556b6af86828>
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PDB for #<Metabolite:0x0000556b6af86828>
HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.339   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.005   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.673   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      13.337  -7.700   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      17.338  -0.770   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       4.001  -3.850   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      12.003  -3.850   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0       9.336  -0.770   0.000  0.00  0.00           N+0
HETATM   41  O   UNK     0      24.006  -1.540   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      21.339  -3.080   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      18.672  -3.080   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      10.669  -6.160   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      10.669   3.080   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      12.003   0.770   0.000  0.00  0.00           O+0
HETATM   51  H   UNK     0      13.337  -4.620   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       9.336  -2.310   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       9.336   2.310   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1   10                                                       
CONECT    3    1   11                                                       
CONECT    4    6   14                                                       
CONECT    5    7   15                                                       
CONECT    6    4   18                                                       
CONECT    7    5   19                                                       
CONECT    8   12   16                                                       
CONECT    9   13   17                                                       
CONECT   10    2   21                                                       
CONECT   11    3   21                                                       
CONECT   12    8   22                                                       
CONECT   13    9   23                                                       
CONECT   14    4   24                                                       
CONECT   15    5   25                                                       
CONECT   16    8   27                                                       
CONECT   17    9   28                                                       
CONECT   18    6   37                                                       
CONECT   19    7   38                                                       
CONECT   20   21   26                                                       
CONECT   21   10   11   20                                                  
CONECT   22   12   29   31                                                  
CONECT   23   13   30   32                                                  
CONECT   24   14   33   36   51                                             
CONECT   25   15   34   39   52                                             
CONECT   26   20   35   40   53                                             
CONECT   27   16   29   41                                                  
CONECT   28   17   30   42                                                  
CONECT   29   22   27   43                                                  
CONECT   30   23   28   44                                                  
CONECT   31   22   37   45                                                  
CONECT   32   23   38   46                                                  
CONECT   33   24   39   47                                                  
CONECT   34   25   40   48                                                  
CONECT   35   26   49   50                                                  
CONECT   36   24                                                            
CONECT   37   18   31                                                       
CONECT   38   19   32                                                       
CONECT   39   25   33                                                       
CONECT   40   26   34                                                       
CONECT   41   27                                                            
CONECT   42   28                                                            
CONECT   43   29                                                            
CONECT   44   30                                                            
CONECT   45   31                                                            
CONECT   46   32                                                            
CONECT   47   33                                                            
CONECT   48   34                                                            
CONECT   49   35                                                            
CONECT   50   35                                                            
CONECT   51   24                                                            
CONECT   52   25                                                            
CONECT   53   26                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

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3D PDB for #<Metabolite:0x0000556b6af86828>
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SMILES for #<Metabolite:0x0000556b6af86828>
[H][C@](N)(CCCCN=C(O)C1=C(O)C(O)=CC=C1)C(O)=N[C@@]([H])(CCCCN=C(O)C1=C(O)C(O)=CC=C1)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=O
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INCHI for #<Metabolite:0x0000556b6af86828>
InChI=1S/C35H43N5O10/c36-24(14-4-6-18-37-31(45)22-12-8-16-27(41)29(22)43)33(47)39-25(34(48)40-26(35(49)50)20-21-10-2-1-3-11-21)15-5-7-19-38-32(46)23-13-9-17-28(42)30(23)44/h1-3,8-13,16-17,24-26,41-44H,4-7,14-15,18-20,36H2,(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H,49,50)/t24-,25-,26-/m0/s1
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SynonymsNot Available
Molecular FormulaC35H43N5O10
Average Mass693.754
Monoisotopic Mass693.300992605
IUPAC Name(2S)-2-{[(2S)-2-{[(2S)-2-amino-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene]amino}-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene]amino}-3-phenylpropanoic acid
Traditional Name(2S)-2-{[(2S)-2-{[(2S)-2-amino-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene]amino}-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene]amino}-3-phenylpropanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@](N)(CCCCN=C(O)C1=C(O)C(O)=CC=C1)C(O)=N[C@@]([H])(CCCCN=C(O)C1=C(O)C(O)=CC=C1)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C35H43N5O10/c36-24(14-4-6-18-37-31(45)22-12-8-16-27(41)29(22)43)33(47)39-25(34(48)40-26(35(49)50)20-21-10-2-1-3-11-21)15-5-7-19-38-32(46)23-13-9-17-28(42)30(23)44/h1-3,8-13,16-17,24-26,41-44H,4-7,14-15,18-20,36H2,(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H,49,50)/t24-,25-,26-/m0/s1
InChI KeyASZMRCGOWFMPCF-GSDHBNRESA-N