Showing metabocard for Amonabactin T 789 (MMDBc0005280)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 22:55:57 UTC
Update Date2022-08-31 06:23:39 UTC
Metabolite IDMMDBc0005280
Metabolite Identification
Common NameAmonabactin T 789
Description2-{[2-({2-amino-6-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)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-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)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:0x00007fecf41aa778>


  Mrv1533004151518072D          

 57 60  0  0  0  0            999 V2000
   13.4827   -9.4897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4827   -8.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7683   -8.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0538   -8.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3393   -8.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6248   -8.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9104   -8.2522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1959   -8.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1959   -9.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4814   -8.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7670   -8.6647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0525   -8.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0525   -7.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3380   -8.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3380   -9.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6235   -9.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9091   -9.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9091   -8.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946   -8.2522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6235   -8.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6235   -7.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1972   -8.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1972   -7.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9117   -8.6647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6261   -8.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3406   -8.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0551   -8.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7696   -8.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4840   -8.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1985   -8.6647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9130   -8.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9130   -7.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6274   -8.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3419   -8.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0564   -8.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0564   -9.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3419   -9.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3419  -10.7272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6274   -9.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9130   -9.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6261   -7.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3406   -7.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9117   -7.0147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9117   -6.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6261   -5.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6261   -4.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9587   -4.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2136   -3.6827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0386   -3.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5907   -3.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3976   -3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6526   -4.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1005   -4.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2936   -4.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1972   -5.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4827   -6.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1972   -4.9522    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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 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  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
 25 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 46 54  1  0  0  0  0
 49 54  1  0  0  0  0
 44 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fecf41aa778>

Download
3D SDF for #<Metabolite:0x00007fecf41aa778>

  Mrv1533004151518072D          

 57 60  0  0  0  0            999 V2000
   13.4827   -9.4897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4827   -8.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7683   -8.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0538   -8.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3393   -8.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6248   -8.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9104   -8.2522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1959   -8.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1959   -9.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4814   -8.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7670   -8.6647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0525   -8.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0525   -7.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3380   -8.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3380   -9.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6235   -9.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9091   -9.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9091   -8.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946   -8.2522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6235   -8.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6235   -7.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1972   -8.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1972   -7.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9117   -8.6647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6261   -8.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3406   -8.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0551   -8.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7696   -8.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4840   -8.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1985   -8.6647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9130   -8.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9130   -7.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6274   -8.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3419   -8.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0564   -8.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0564   -9.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3419   -9.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3419  -10.7272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6274   -9.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9130   -9.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6261   -7.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3406   -7.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9117   -7.0147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9117   -6.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6261   -5.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6261   -4.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9587   -4.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2136   -3.6827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0386   -3.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5907   -3.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3976   -3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6526   -4.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1005   -4.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2936   -4.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1972   -5.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4827   -6.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1972   -4.9522    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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 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  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
 25 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 46 54  1  0  0  0  0
 49 54  1  0  0  0  0
 44 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0005280

> <DATABASE_NAME>
MIME

> <SMILES>
NC(CCCCNC(=O)CNC(=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/C39H47N7O11/c40-26(12-3-5-17-41-32(49)21-44-36(53)25-11-8-16-31(48)34(25)51)37(54)45-28(14-4-6-18-42-35(52)24-10-7-15-30(47)33(24)50)38(55)46-29(39(56)57)19-22-20-43-27-13-2-1-9-23(22)27/h1-2,7-11,13,15-16,20,26,28-29,43,47-48,50-51H,3-6,12,14,17-19,21,40H2,(H,41,49)(H,42,52)(H,44,53)(H,45,54)(H,46,55)(H,56,57)

> <INCHI_KEY>
YQBYSQJGPSBCIG-UHFFFAOYSA-N

> <FORMULA>
C39H47N7O11

> <MOLECULAR_WEIGHT>
789.843

> <EXACT_MASS>
789.333355361

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
82.68298984148876

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
-0.10201034299093883

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.7662558519398335

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7306499105063744

> <JCHEM_PKA_STRONGEST_BASIC>
8.734434259657824

> <JCHEM_POLAR_SURFACE_AREA>
305.53

> <JCHEM_REFRACTIVITY>
206.37769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(2-amino-6-{2-[(2,3-dihydroxyphenyl)formamido]acetamido}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:0x00007fecf41aa778>
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PDB for #<Metabolite:0x00007fecf41aa778>
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      25.168 -17.714   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      25.168 -16.174   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.834 -15.404   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.500 -16.174   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.167 -15.404   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.833 -16.174   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      18.499 -15.404   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      17.166 -16.174   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      17.166 -17.714   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      15.832 -15.404   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      14.498 -16.174   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      13.165 -15.404   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.165 -13.864   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      11.831 -16.174   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.831 -17.714   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.497 -18.484   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.164 -17.714   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.164 -16.174   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.830 -15.404   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.497 -15.404   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.497 -13.864   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      26.501 -15.404   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      26.501 -13.864   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      27.835 -16.174   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      29.169 -15.404   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.502 -16.174   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.836 -15.404   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      33.170 -16.174   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.504 -15.404   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      35.837 -16.174   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      37.171 -15.404   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      37.171 -13.864   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      38.505 -16.174   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      39.838 -15.404   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      41.172 -16.174   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      41.172 -17.714   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      39.838 -18.484   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      39.838 -20.024   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      38.505 -17.714   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      37.171 -18.484   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      29.169 -13.864   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      30.502 -13.094   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0      27.835 -13.094   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      27.835 -11.554   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      29.169 -10.784   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      29.169  -9.244   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      27.923  -8.339   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      28.399  -6.874   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      29.939  -6.874   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      30.969  -5.730   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      32.476  -6.050   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      32.951  -7.515   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      31.921  -8.659   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      30.415  -8.339   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      26.501 -10.784   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      25.168 -11.554   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      26.501  -9.244   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
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                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   14   21                                                  
CONECT   21   20                                                            
CONECT   22    2   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   41                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   33   40                                                  
CONECT   40   39                                                            
CONECT   41   25   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   55                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   54                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   46   49                                                  
CONECT   55   44   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  120    0
END

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3D PDB for #<Metabolite:0x00007fecf41aa778>
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SMILES for #<Metabolite:0x00007fecf41aa778>
NC(CCCCNC(=O)CNC(=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:0x00007fecf41aa778>
InChI=1S/C39H47N7O11/c40-26(12-3-5-17-41-32(49)21-44-36(53)25-11-8-16-31(48)34(25)51)37(54)45-28(14-4-6-18-42-35(52)24-10-7-15-30(47)33(24)50)38(55)46-29(39(56)57)19-22-20-43-27-13-2-1-9-23(22)27/h1-2,7-11,13,15-16,20,26,28-29,43,47-48,50-51H,3-6,12,14,17-19,21,40H2,(H,41,49)(H,42,52)(H,44,53)(H,45,54)(H,46,55)(H,56,57)
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Synonyms
ValueSource
2-{[2-({2-amino-6-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyhexylidene}amino)-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene]amino}-3-(1H-indol-3-yl)propanoateGenerator
Molecular FormulaC39H47N7O11
Average Mass789.843
Monoisotopic Mass789.333355361
IUPAC Name2-[2-(2-amino-6-{2-[(2,3-dihydroxyphenyl)formamido]acetamido}hexanamido)-6-[(2,3-dihydroxyphenyl)formamido]hexanamido]-3-(1H-indol-3-yl)propanoic acid
Traditional Name2-[2-(2-amino-6-{2-[(2,3-dihydroxyphenyl)formamido]acetamido}hexanamido)-6-[(2,3-dihydroxyphenyl)formamido]hexanamido]-3-(1H-indol-3-yl)propanoic acid
CAS Registry NumberNot Available
SMILES
NC(CCCCNC(=O)CNC(=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/C39H47N7O11/c40-26(12-3-5-17-41-32(49)21-44-36(53)25-11-8-16-31(48)34(25)51)37(54)45-28(14-4-6-18-42-35(52)24-10-7-15-30(47)33(24)50)38(55)46-29(39(56)57)19-22-20-43-27-13-2-1-9-23(22)27/h1-2,7-11,13,15-16,20,26,28-29,43,47-48,50-51H,3-6,12,14,17-19,21,40H2,(H,41,49)(H,42,52)(H,44,53)(H,45,54)(H,46,55)(H,56,57)
InChI KeyYQBYSQJGPSBCIG-UHFFFAOYSA-N