Showing metabocard for Amonabactin T 732 (MMDBc0005582)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 23:07:47 UTC
Update Date2022-08-31 06:24:01 UTC
Metabolite IDMMDBc0005582
Metabolite Identification
Common NameAmonabactin T 732
Description2-({2-[(2-amino-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene}amino)-3-(1H-indol-3-yl)propanoic acid 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. 2-({2-[(2-amino-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene}amino)-3-(1H-indol-3-yl)propanoic acid is a very strong basic compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb58180700>


  Mrv1533004151518172D          

 53 56  0  0  0  0            999 V2000
   10.0307   -6.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0307   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3162   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6017   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8872   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1728   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4583   -5.4568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438   -6.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004   -4.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -4.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -3.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294   -4.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438   -4.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7451   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7451   -4.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4596   -5.8693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1741   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8885   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6030   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3175   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0319   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7464   -5.8693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4609   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4609   -4.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1754   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8898   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6043   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6043   -6.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8898   -7.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8898   -7.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1754   -6.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4609   -7.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1741   -4.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8885   -4.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4596   -4.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4596   -3.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1741   -2.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1741   -2.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5066   -1.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7616   -0.8872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5866   -0.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1386   -0.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9456   -0.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2005   -1.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6485   -1.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8415   -1.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7451   -2.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0307   -3.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7451   -2.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 21 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 42 50  1  0  0  0  0
 45 50  1  0  0  0  0
 40 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fdb58180700>

Download
3D SDF for #<Metabolite:0x00007fdb58180700>

  Mrv1533004151518172D          

 53 56  0  0  0  0            999 V2000
   10.0307   -6.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0307   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3162   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6017   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8872   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1728   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4583   -5.4568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438   -6.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004   -4.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -4.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -3.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294   -4.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438   -4.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7451   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7451   -4.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4596   -5.8693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1741   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8885   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6030   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3175   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0319   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7464   -5.8693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4609   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4609   -4.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1754   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8898   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6043   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6043   -6.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8898   -7.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8898   -7.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1754   -6.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4609   -7.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1741   -4.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8885   -4.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4596   -4.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4596   -3.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1741   -2.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1741   -2.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5066   -1.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7616   -0.8872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5866   -0.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1386   -0.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9456   -0.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2005   -1.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6485   -1.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8415   -1.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7451   -2.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0307   -3.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7451   -2.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 21 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 42 50  1  0  0  0  0
 45 50  1  0  0  0  0
 40 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0005582

> <DATABASE_NAME>
MIME

> <SMILES>
NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H44N6O10/c38-25(12-3-5-17-39-33(48)23-10-7-15-29(44)31(23)46)35(50)42-27(14-4-6-18-40-34(49)24-11-8-16-30(45)32(24)47)36(51)43-28(37(52)53)19-21-20-41-26-13-2-1-9-22(21)26/h1-2,7-11,13,15-16,20,25,27-28,41,44-47H,3-6,12,14,17-19,38H2,(H,39,48)(H,40,49)(H,42,50)(H,43,51)(H,52,53)

> <INCHI_KEY>
IJGBGFAIJGTLKQ-UHFFFAOYSA-N

> <FORMULA>
C37H44N6O10

> <MOLECULAR_WEIGHT>
732.791

> <EXACT_MASS>
732.311891641

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
77.25151792278774

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-{2-amino-6-[(2,3-dihydroxyphenyl)formamido]hexanamido}-6-[(2,3-dihydroxyphenyl)formamido]hexanamido)-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
1.003296728759227

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.767922128843261

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7306500636118476

> <JCHEM_PKA_STRONGEST_BASIC>
8.736588260470324

> <JCHEM_POLAR_SURFACE_AREA>
276.43

> <JCHEM_REFRACTIVITY>
193.5742

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-{2-amino-6-[(2,3-dihydroxyphenyl)formamido]hexanamido}-6-[(2,3-dihydroxyphenyl)formamido]hexanamido)-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb58180700>
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PDB for #<Metabolite:0x00007fdb58180700>
HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  N   UNK     0      18.724 -12.496   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      18.724 -10.956   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.390 -10.186   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.057 -10.956   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.723 -10.186   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.389 -10.956   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      12.055 -10.186   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      10.722 -10.956   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.722 -12.496   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.388 -10.186   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.054 -10.956   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.721 -10.186   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.721  -8.646   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.054  -7.876   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.054  -6.336   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.388  -8.646   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.722  -7.876   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      20.058 -10.186   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      20.058  -8.646   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      21.391 -10.956   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      22.725 -10.186   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.059 -10.956   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.392 -10.186   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.726 -10.956   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.060 -10.186   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      29.393 -10.956   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      30.727 -10.186   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      30.727  -8.646   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      32.061 -10.956   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.394 -10.186   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      34.728 -10.956   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      34.728 -12.496   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.394 -13.266   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      33.394 -14.806   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      32.061 -12.496   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      30.727 -13.266   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      22.725  -8.646   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      24.059  -7.876   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      21.391  -7.876   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      21.391  -6.336   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.725  -5.566   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.725  -4.026   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.479  -3.121   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      21.955  -1.656   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      23.495  -1.656   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      24.525  -0.512   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      26.032  -0.832   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      26.508  -2.297   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      25.477  -3.441   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      23.971  -3.121   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.058  -5.566   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      18.724  -6.336   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      20.058  -4.026   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   10   17                                                  
CONECT   17   16                                                            
CONECT   18    2   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   37                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   29   36                                                  
CONECT   36   35                                                            
CONECT   37   21   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   51                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   42   45                                                  
CONECT   51   40   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

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3D PDB for #<Metabolite:0x00007fdb58180700>
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SMILES for #<Metabolite:0x00007fdb58180700>
NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O
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INCHI for #<Metabolite:0x00007fdb58180700>
InChI=1S/C37H44N6O10/c38-25(12-3-5-17-39-33(48)23-10-7-15-29(44)31(23)46)35(50)42-27(14-4-6-18-40-34(49)24-11-8-16-30(45)32(24)47)36(51)43-28(37(52)53)19-21-20-41-26-13-2-1-9-22(21)26/h1-2,7-11,13,15-16,20,25,27-28,41,44-47H,3-6,12,14,17-19,38H2,(H,39,48)(H,40,49)(H,42,50)(H,43,51)(H,52,53)
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Synonyms
ValueSource
2-({2-[(2-amino-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene}amino)-3-(1H-indol-3-yl)propanoateGenerator
Molecular FormulaC37H44N6O10
Average Mass732.791
Monoisotopic Mass732.311891641
IUPAC Name2-(2-{2-amino-6-[(2,3-dihydroxyphenyl)formamido]hexanamido}-6-[(2,3-dihydroxyphenyl)formamido]hexanamido)-3-(1H-indol-3-yl)propanoic acid
Traditional Name2-(2-{2-amino-6-[(2,3-dihydroxyphenyl)formamido]hexanamido}-6-[(2,3-dihydroxyphenyl)formamido]hexanamido)-3-(1H-indol-3-yl)propanoic acid
CAS Registry NumberNot Available
SMILES
NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O
InChI Identifier
InChI=1S/C37H44N6O10/c38-25(12-3-5-17-39-33(48)23-10-7-15-29(44)31(23)46)35(50)42-27(14-4-6-18-40-34(49)24-11-8-16-30(45)32(24)47)36(51)43-28(37(52)53)19-21-20-41-26-13-2-1-9-22(21)26/h1-2,7-11,13,15-16,20,25,27-28,41,44-47H,3-6,12,14,17-19,38H2,(H,39,48)(H,40,49)(H,42,50)(H,43,51)(H,52,53)
InChI KeyIJGBGFAIJGTLKQ-UHFFFAOYSA-N