MiMeDB: Showing metabocard for Amonabactin P 750 (MMDBc0014103)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 05:14:31 UTC

Update Date

2025-10-07 16:06:14 UTC

Metabolite ID

MMDBc0014103

Metabolite Identification

Common Name

Amonabactin P 750

Description

Amonabactin P 750 is a member of the class of siderophores, which are small, high-affinity iron-chelating compounds produced by microorganisms. There is limited literature available on this metabolite, indicating that further research is needed to fully understand its properties and biological significance.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152107142D          

 57 59  0  0  1  0            999 V2000
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    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
   20.7197    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.1250    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
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    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
   20.0052    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2894   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -8.2500    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
 22 10  2  0  0  0  0
 22 11  1  0  0  0  0
 22 20  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 20  1  0  0  0  0
 28 16  2  0  0  0  0
 29 17  2  0  0  0  0
 30 21  1  0  0  0  0
 31 23  2  0  0  0  0
 31 28  1  0  0  0  0
 32 24  2  0  0  0  0
 32 29  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35 25  1  0  0  0  0
 36 26  1  0  0  0  0
 37 27  1  0  0  0  0
 25 38  1  1  0  0  0
 39 18  1  4  0  0  0
 39 30  2  0  0  0  0
 40 19  1  4  0  0  0
 40 33  2  0  0  0  0
 41 21  1  4  0  0  0
 41 34  2  0  0  0  0
 26 42  1  1  0  0  0
 42 35  2  0  0  0  0
 27 43  1  6  0  0  0
 43 36  2  0  0  0  0
 44 28  1  0  0  0  0
 45 29  1  0  0  0  0
 46 30  1  0  0  0  0
 47 31  1  0  0  0  0
 48 32  1  0  0  0  0
 49 33  1  0  0  0  0
 50 34  1  0  0  0  0
 35 51  1  4  0  0  0
 36 52  1  4  0  0  0
 53 37  2  0  0  0  0
 54 37  1  0  0  0  0
 25 55  1  1  0  0  0
 26 56  1  1  0  0  0
 27 57  1  6  0  0  0
M  END


  Mrv1652305152107142D          

 57 59  0  0  1  0            999 V2000
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    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
   20.7197    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.1250    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
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    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
   20.0052    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2894   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -8.2500    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
 22 10  2  0  0  0  0
 22 11  1  0  0  0  0
 22 20  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 20  1  0  0  0  0
 28 16  2  0  0  0  0
 29 17  2  0  0  0  0
 30 21  1  0  0  0  0
 31 23  2  0  0  0  0
 31 28  1  0  0  0  0
 32 24  2  0  0  0  0
 32 29  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35 25  1  0  0  0  0
 36 26  1  0  0  0  0
 37 27  1  0  0  0  0
 25 38  1  1  0  0  0
 39 18  1  4  0  0  0
 39 30  2  0  0  0  0
 40 19  1  4  0  0  0
 40 33  2  0  0  0  0
 41 21  1  4  0  0  0
 41 34  2  0  0  0  0
 26 42  1  1  0  0  0
 42 35  2  0  0  0  0
 27 43  1  6  0  0  0
 43 36  2  0  0  0  0
 44 28  1  0  0  0  0
 45 29  1  0  0  0  0
 46 30  1  0  0  0  0
 47 31  1  0  0  0  0
 48 32  1  0  0  0  0
 49 33  1  0  0  0  0
 50 34  1  0  0  0  0
 35 51  1  4  0  0  0
 36 52  1  4  0  0  0
 53 37  2  0  0  0  0
 54 37  1  0  0  0  0
 25 55  1  1  0  0  0
 26 56  1  1  0  0  0
 27 57  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0014103

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](N)(CCCCN=C(O)CN=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/C37H46N6O11/c38-25(14-4-6-18-39-30(46)21-41-34(50)24-13-9-17-29(45)32(24)48)35(51)42-26(36(52)43-27(37(53)54)20-22-10-2-1-3-11-22)15-5-7-19-40-33(49)23-12-8-16-28(44)31(23)47/h1-3,8-13,16-17,25-27,44-45,47-48H,4-7,14-15,18-21,38H2,(H,39,46)(H,40,49)(H,41,50)(H,42,51)(H,43,52)(H,53,54)/t25-,26-,27-/m0/s1

> <INCHI_KEY>
AQVANOYBWBHIEH-QKDODKLFSA-N

> <FORMULA>
C37H46N6O11

> <MOLECULAR_WEIGHT>
750.806

> <EXACT_MASS>
750.322456325

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
78.2326842703294

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-2-{[(2S)-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-phenylpropanoic acid

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
3.6018583322105027

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.5870387006885815

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0361910949814903

> <JCHEM_PKA_STRONGEST_BASIC>
9.416528187947094

> <JCHEM_POLAR_SURFACE_AREA>
307.18999999999994

> <JCHEM_REFRACTIVITY>
197.89970000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-2-{[(2S)-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-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.675  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.673 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.675  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.339  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      38.677   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.341 -16.940   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.343   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.341  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.006  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      40.010   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.008  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.007 -14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.342  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.007 -16.170   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      37.343   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      29.341  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.340 -10.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.674 -13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      40.010   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.342  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      38.677  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      36.009  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.007 -10.010   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.340 -11.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.340 -14.630   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      30.675 -10.010   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      32.008  -3.080   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      18.672  -9.240   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      34.676   0.000   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      26.674  -9.240   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      26.674 -12.320   0.000  0.00  0.00           N+0
HETATM   44  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      41.344  -0.770   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      34.676  -3.080   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      18.672  -4.620   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      38.677  -2.310   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      20.005  -6.930   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      36.009  -2.310   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      28.007 -11.550   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      24.006 -12.320   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      25.340 -16.170   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      24.006 -13.860   0.000  0.00  0.00           O+0
HETATM   55  H   UNK     0      28.007  -8.470   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      24.006 -10.780   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      26.674 -15.400   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   22                                                       
CONECT   11    3   22                                                       
CONECT   12    8   23                                                       
CONECT   13    9   24                                                       
CONECT   14    4   25                                                       
CONECT   15    5   26                                                       
CONECT   16    8   28                                                       
CONECT   17    9   29                                                       
CONECT   18    6   39                                                       
CONECT   19    7   40                                                       
CONECT   20   22   27                                                       
CONECT   21   30   41                                                       
CONECT   22   10   11   20                                                  
CONECT   23   12   31   33                                                  
CONECT   24   13   32   34                                                  
CONECT   25   14   35   38   55                                             
CONECT   26   15   36   42   56                                             
CONECT   27   20   37   43   57                                             
CONECT   28   16   31   44                                                  
CONECT   29   17   32   45                                                  
CONECT   30   21   39   46                                                  
CONECT   31   23   28   47                                                  
CONECT   32   24   29   48                                                  
CONECT   33   23   40   49                                                  
CONECT   34   24   41   50                                                  
CONECT   35   25   42   51                                                  
CONECT   36   26   43   52                                                  
CONECT   37   27   53   54                                                  
CONECT   38   25                                                            
CONECT   39   18   30                                                       
CONECT   40   19   33                                                       
CONECT   41   21   34                                                       
CONECT   42   26   35                                                       
CONECT   43   27   36                                                       
CONECT   44   28                                                            
CONECT   45   29                                                            
CONECT   46   30                                                            
CONECT   47   31                                                            
CONECT   48   32                                                            
CONECT   49   33                                                            
CONECT   50   34                                                            
CONECT   51   35                                                            
CONECT   52   36                                                            
CONECT   53   37                                                            
CONECT   54   37                                                            
CONECT   55   25                                                            
CONECT   56   26                                                            
CONECT   57   27                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

Synonyms

Not Available

Molecular Formula

C₃₇H₄₆N₆O₁₁

Average Mass

750.806

Monoisotopic Mass

750.322456325

IUPAC Name

(2S)-2-{[(2S)-2-{[(2S)-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-phenylpropanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@](N)(CCCCN=C(O)CN=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/C37H46N6O11/c38-25(14-4-6-18-39-30(46)21-41-34(50)24-13-9-17-29(45)32(24)48)35(51)42-26(36(52)43-27(37(53)54)20-22-10-2-1-3-11-22)15-5-7-19-40-33(49)23-12-8-16-28(44)31(23)47/h1-3,8-13,16-17,25-27,44-45,47-48H,4-7,14-15,18-21,38H2,(H,39,46)(H,40,49)(H,41,50)(H,42,51)(H,43,52)(H,53,54)/t25-,26-,27-/m0/s1

InChI Key

AQVANOYBWBHIEH-QKDODKLFSA-N

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Phenylalanine or derivatives
Hippuric acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
3-phenylpropanoic-acid
Amphetamine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Salicylic acid or derivatives
Salicylamide
Benzoic acid or derivatives
Benzamide
Benzoyl
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Fatty amide
N-acyl-amine
Vinylogous acid
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Carbonyl group
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	0.81	ALOGPS
logP	3.6	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.04	ChemAxon
pKa (Strongest Basic)	9.42	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	307.19 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	197.9 m³·mol⁻¹	ChemAxon
Polarizability	78.23 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Proteobacteria	2	Human ; Human feces	Metabolic reconstruction; Microbial culture

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440345

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586937

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

AQVANOYBWBHIEH-QKDODKLFSA-N

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Amonabactin P 750 (MMDBc0014103)

MOL for #<Metabolite:0x00007f8de9704238>

3D MOL for #<Metabolite:0x00007f8de9704238>

3D SDF for #<Metabolite:0x00007f8de9704238>

3D-SDF for #<Metabolite:0x00007f8de9704238>

PDB for #<Metabolite:0x00007f8de9704238>

3D PDB for #<Metabolite:0x00007f8de9704238>

SMILES for #<Metabolite:0x00007f8de9704238>

INCHI for #<Metabolite:0x00007f8de9704238>

Structure for #<Metabolite:0x00007f8de9704238>

3D Structure for #<Metabolite:0x00007f8de9704238>