MiMeDB: Showing metabocard for Amonabactin P 693 (MMDBc0006942)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 00:17:28 UTC

Update Date

2025-10-07 16:05:15 UTC

Metabolite ID

MMDBc0006942

Metabolite Identification

Common Name

Amonabactin P 693

Description

Amonabactin P 693 is a siderophore, a class of molecules that chelate iron and are produced by various microorganisms to facilitate iron acquisition. There is limited literature available on Amonabactin P 693, indicating that further research is needed to fully understand its properties and potential applications.

Structure

MOL SDF PDB SMILES InChI


  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


  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

$$$$

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

Synonyms

Not Available

Molecular Formula

C₃₅H₄₃N₅O₁₀

Average Mass

693.754

Monoisotopic Mass

693.300992605

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

CAS Registry Number

Not 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 Key

ASZMRCGOWFMPCF-GSDHBNRESA-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
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
3-phenylpropanoic-acid
Salicylamide
Salicylic acid or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Benzoic acid or derivatives
Benzamide
Catechol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty acyl
Fatty amide
N-acyl-amine
Benzenoid
Vinylogous acid
Secondary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Primary aliphatic amine
Organic oxide
Primary amine
Amine
Organonitrogen compound
Organopnictogen compound
Organooxygen 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	0.014 g/L	ALOGPS
logP	0.82	ALOGPS
logP	3.91	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.04	ChemAxon
pKa (Strongest Basic)	9.28	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	274.6 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	184.57 m³·mol⁻¹	ChemAxon
Polarizability	72.91 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

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	355.1
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	211.9
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	617.4
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	607.4
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	578.8
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	150.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	1769.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	278.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	229.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	175.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	227.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	152.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	193.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	160.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	270.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	180.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	409.0
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1328.7
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1010.1

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Amonabactin P 693_TMS_1	C[Si](C)(C)OC(=NCCCC[C@H](N)C(O)=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	1328.68
Gas Chromatography	Amonabactin P 693_TMS_2	C[Si](C)(C)OC1=C(O)C=CC=C1C(O)=NCCCC[C@H](N)C(O)=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O	standard non polar	2025-10-23	2872.75
Gas Chromatography	Amonabactin P 693_TMS_3	C[Si](C)(C)OC1=CC=CC(C(O)=NCCCC[C@H](N)C(O)=N[C@@H](CCCCN=C(O)C2=CC=CC(O)=C2O)C(O)=N[C@@H](CC2=CC=CC=C2)C(=O)O)=C1O	standard non polar	2025-10-23	3423.87
Gas Chromatography	Amonabactin P 693_TMS_4	C[Si](C)(C)OC(=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	-6.91958
Gas Chromatography	Amonabactin P 693_TMS_5	C[Si](C)(C)OC(=NCCCC[C@H](N=C(O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	1544.78
Gas Chromatography	Amonabactin P 693_TMS_6	C[Si](C)(C)OC1=C(O)C=CC=C1C(O)=NCCCC[C@H](N=C(O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O	standard non polar	2025-10-23	2028.47
Gas Chromatography	Amonabactin P 693_TMS_7	C[Si](C)(C)OC1=CC=CC(C(O)=NCCCC[C@H](N=C(O)[C@@H](N)CCCCN=C(O)C2=CC=CC(O)=C2O)C(O)=N[C@@H](CC2=CC=CC=C2)C(=O)O)=C1O	standard non polar	2025-10-23	3071.37
Gas Chromatography	Amonabactin P 693_TMS_8	C[Si](C)(C)OC(=N[C@@H](CC1=CC=CC=C1)C(=O)O)[C@H](CCCCN=C(O)C1=CC=CC(O)=C1O)N=C(O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	1845.78
Gas Chromatography	Amonabactin P 693_TMS_9	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N=C(O)[C@H](CCCCN=C(O)C1=CC=CC(O)=C1O)N=C(O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	540.554
Gas Chromatography	Amonabactin P 693_TMS_10	C[Si](C)(C)N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O	standard non polar	2025-10-23	1483.74
Gas Chromatography	Amonabactin P 693_TMS_11	C[Si](C)(C)OC(=NCCCC[C@H](N)C(=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	3339.85
Gas Chromatography	Amonabactin P 693_TMS_12	C[Si](C)(C)OC(=NCCCC[C@H](N)C(O)=N[C@@H](CCCCN=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	2875.17
Gas Chromatography	Amonabactin P 693_TMS_13	C[Si](C)(C)OC(=NCCCC[C@H](N)C(O)=N[C@@H](CCCCN=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	982.727
Gas Chromatography	Amonabactin P 693_TMS_14	C[Si](C)(C)OC(=NCCCC[C@H](N)C(O)=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	1629.95
Gas Chromatography	Amonabactin P 693_TMS_15	C[Si](C)(C)OC(=NCCCC[C@H](N)C(O)=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	1730.86
Gas Chromatography	Amonabactin P 693_TMS_16	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N=C(O)[C@H](CCCCN=C(O)C1=CC=CC(O)=C1O)N=C(O)[C@@H](N)CCCCN=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	727.245
Gas Chromatography	Amonabactin P 693_TMS_17	C[Si](C)(C)OC(=NCCCC[C@H](N)C(O)=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C1=CC=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-23	2625.86
Gas Chromatography	Amonabactin P 693_TMS_18	C[Si](C)(C)OC(=NCCCC[C@H](N)C(O)=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C1=CC=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-23	1218.21
Gas Chromatography	Amonabactin P 693_TMS_19	C[Si](C)(C)N[C@@H](CCCCN=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O	standard non polar	2025-10-23	1974.82
Gas Chromatography	Amonabactin P 693_TMS_20	C[Si](C)(C)OC1=CC=CC(C(O)=NCCCC[C@H](N)C(O)=N[C@@H](CCCCN=C(O)C2=CC=CC(O)=C2O)C(O)=N[C@@H](CC2=CC=CC=C2)C(=O)O)=C1O[Si](C)(C)C	standard non polar	2025-10-23	-807.721
Gas Chromatography	Amonabactin P 693_TMS_21	C[Si](C)(C)OC(=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-23	2239.66
Gas Chromatography	Amonabactin P 693_TMS_22	C[Si](C)(C)OC(=NCCCC[C@H](N=C(O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	935.997
Gas Chromatography	Amonabactin P 693_TMS_23	C[Si](C)(C)OC1=CC=CC(C(O)=NCCCC[C@H](N=C(O)[C@@H](N)CCCCN=C(O)C2=CC=CC(O)=C2O[Si](C)(C)C)C(O)=N[C@@H](CC2=CC=CC=C2)C(=O)O)=C1O	standard non polar	2025-10-23	2971.42
Gas Chromatography	Amonabactin P 693_TMS_24	C[Si](C)(C)OC1=C(O)C=CC=C1C(O)=NCCCC[C@H](N)C(O)=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O	standard non polar	2025-10-23	1254.64
Gas Chromatography	Amonabactin P 693_TMS_25	C[Si](C)(C)OC(=N[C@@H](CC1=CC=CC=C1)C(=O)O)[C@H](CCCCN=C(O)C1=CC=CC(O)=C1O)N=C(O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-23	2585.85
Gas Chromatography	Amonabactin P 693_TMS_26	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N=C(O)[C@H](CCCCN=C(O)C1=CC=CC(O)=C1O)N=C(O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-23	1410.33
Gas Chromatography	Amonabactin P 693_TMS_27	C[Si](C)(C)N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O	standard non polar	2025-10-23	2657.6
Gas Chromatography	Amonabactin P 693_TMS_28	C[Si](C)(C)OC(=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-23	1729.81
Gas Chromatography	Amonabactin P 693_TMS_29	C[Si](C)(C)OC(=NCCCC[C@H](N=C(O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	3496.05
Gas Chromatography	Amonabactin P 693_TMS_30	C[Si](C)(C)OC1=CC=CC(C(O)=NCCCC[C@H](N)C(O)=N[C@@H](CCCCN=C(O)C2=CC=CC(O[Si](C)(C)C)=C2O)C(O)=N[C@@H](CC2=CC=CC=C2)C(=O)O)=C1O	standard non polar	2025-10-23	2049.0
Gas Chromatography	Amonabactin P 693_TMS_31	C[Si](C)(C)OC1=CC=CC(C(O)=NCCCC[C@H](N)C(O)=N[C@@H](CCCCN=C(O)C2=CC=CC(O)=C2O[Si](C)(C)C)C(O)=N[C@@H](CC2=CC=CC=C2)C(=O)O)=C1O	standard non polar	2025-10-23	2525.62
Gas Chromatography	Amonabactin P 693_TMS_32	C[Si](C)(C)OC(=N[C@@H](CC1=CC=CC=C1)C(=O)O)[C@H](CCCCN=C(O)C1=CC=CC(O)=C1O)N=C(O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-23	748.024
Gas Chromatography	Amonabactin P 693_TMS_33	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N=C(O)[C@H](CCCCN=C(O)C1=CC=CC(O)=C1O)N=C(O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-23	2099.41
Gas Chromatography	Amonabactin P 693_TMS_34	C[Si](C)(C)N[C@@H](CCCCN=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O	standard non polar	2025-10-23	2229.92
Gas Chromatography	Amonabactin P 693_TMS_35	C[Si](C)(C)OC(=NCCCC[C@H](N=C(O[Si](C)(C)C)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	2018.56
Gas Chromatography	Amonabactin P 693_TMS_36	C[Si](C)(C)OC(=N[C@@H](CCCCN=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	1119.65
Gas Chromatography	Amonabactin P 693_TMS_37	C[Si](C)(C)OC(=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	1727.68
Gas Chromatography	Amonabactin P 693_TMS_38	C[Si](C)(C)OC(=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	3665.89
Gas Chromatography	Amonabactin P 693_TMS_39	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N=C(O)[C@H](CCCCN=C(O)C1=CC=CC(O)=C1O)N=C(O[Si](C)(C)C)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	2723.72
Gas Chromatography	Amonabactin P 693_TMS_40	C[Si](C)(C)N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-23	1665.03
Gas Chromatography	Amonabactin P 693_TMS_41	C[Si](C)(C)OC(=NCCCC[C@H](N=C(O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	3273.28
Gas Chromatography	Amonabactin P 693_TMS_42	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N=C(O)[C@H](CCCCN=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)N=C(O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	1757.6
Gas Chromatography	Amonabactin P 693_TMS_43	C[Si](C)(C)OC(=NCCCC[C@H](N=C(O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C1=CC=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-23	2903.54
Gas Chromatography	Amonabactin P 693_TMS_44	C[Si](C)(C)OC(=NCCCC[C@H](N=C(O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C1=CC=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-23	251.676
Gas Chromatography	Amonabactin P 693_TMS_45	C[Si](C)(C)N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CCCCN=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O	standard non polar	2025-10-23	1682.29
Gas Chromatography	Amonabactin P 693_TMS_46	C[Si](C)(C)OC1=CC=CC(C(O)=NCCCC[C@H](N=C(O)[C@@H](N)CCCCN=C(O)C2=CC=CC(O)=C2O)C(O)=N[C@@H](CC2=CC=CC=C2)C(=O)O)=C1O[Si](C)(C)C	standard non polar	2025-10-23	1725.19
Gas Chromatography	Amonabactin P 693_TMS_47	C[Si](C)(C)OC(=N[C@@H](CC1=CC=CC=C1)C(=O)O)[C@H](CCCCN=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	2279.99
Gas Chromatography	Amonabactin P 693_TMS_48	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N=C(O)[C@H](CCCCN=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	2000.48
Gas Chromatography	Amonabactin P 693_TMS_49	C[Si](C)(C)N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O	standard non polar	2025-10-23	941.167
Gas Chromatography	Amonabactin P 693_TMS_50	C[Si](C)(C)OC(=N[C@@H](CC1=CC=CC=C1)C(=O)O)[C@H](CCCCN=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	1414.94
Gas Chromatography	Amonabactin P 693_TMS_51	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N=C(O)[C@H](CCCCN=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	4238.6
Gas Chromatography	Amonabactin P 693_TMS_52	C[Si](C)(C)N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CCCCN=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O	standard non polar	2025-10-23	2427.16
Gas Chromatography	Amonabactin P 693_TMS_53	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N=C(O[Si](C)(C)C)[C@H](CCCCN=C(O)C1=CC=CC(O)=C1O)N=C(O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	3100.49
Gas Chromatography	Amonabactin P 693_TMS_54	C[Si](C)(C)N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-23	2550.07
Gas Chromatography	Amonabactin P 693_TMS_55	C[Si](C)(C)N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	600.897
Gas Chromatography	Amonabactin P 693_TMS_56	C[Si](C)(C)N([C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	standard non polar	2025-10-23	2175.14
Gas Chromatography	Amonabactin P 693_TMS_1	C[Si](C)(C)OC(=NCCCC[C@H](N)C(O)=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	1927.04
Gas Chromatography	Amonabactin P 693_TMS_2	C[Si](C)(C)OC1=C(O)C=CC=C1C(O)=NCCCC[C@H](N)C(O)=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O	standard polar	2025-10-23	3101.82
Gas Chromatography	Amonabactin P 693_TMS_3	C[Si](C)(C)OC1=CC=CC(C(O)=NCCCC[C@H](N)C(O)=N[C@@H](CCCCN=C(O)C2=CC=CC(O)=C2O)C(O)=N[C@@H](CC2=CC=CC=C2)C(=O)O)=C1O	standard polar	2025-10-23	2910.36
Gas Chromatography	Amonabactin P 693_TMS_4	C[Si](C)(C)OC(=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	3467.29
Gas Chromatography	Amonabactin P 693_TMS_5	C[Si](C)(C)OC(=NCCCC[C@H](N=C(O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	2352.7
Gas Chromatography	Amonabactin P 693_TMS_6	C[Si](C)(C)OC1=C(O)C=CC=C1C(O)=NCCCC[C@H](N=C(O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O	standard polar	2025-10-23	2100.0
Gas Chromatography	Amonabactin P 693_TMS_7	C[Si](C)(C)OC1=CC=CC(C(O)=NCCCC[C@H](N=C(O)[C@@H](N)CCCCN=C(O)C2=CC=CC(O)=C2O)C(O)=N[C@@H](CC2=CC=CC=C2)C(=O)O)=C1O	standard polar	2025-10-23	3020.55
Gas Chromatography	Amonabactin P 693_TMS_8	C[Si](C)(C)OC(=N[C@@H](CC1=CC=CC=C1)C(=O)O)[C@H](CCCCN=C(O)C1=CC=CC(O)=C1O)N=C(O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	803.243
Gas Chromatography	Amonabactin P 693_TMS_9	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N=C(O)[C@H](CCCCN=C(O)C1=CC=CC(O)=C1O)N=C(O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	1556.95
Gas Chromatography	Amonabactin P 693_TMS_10	C[Si](C)(C)N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O	standard polar	2025-10-23	1669.5
Gas Chromatography	Amonabactin P 693_TMS_11	C[Si](C)(C)OC(=NCCCC[C@H](N)C(=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)C1=CC=CC(O)=C1O	standard polar	2025-10-23	2613.01
Gas Chromatography	Amonabactin P 693_TMS_12	C[Si](C)(C)OC(=NCCCC[C@H](N)C(O)=N[C@@H](CCCCN=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	2036.81
Gas Chromatography	Amonabactin P 693_TMS_13	C[Si](C)(C)OC(=NCCCC[C@H](N)C(O)=N[C@@H](CCCCN=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	2214.55
Gas Chromatography	Amonabactin P 693_TMS_14	C[Si](C)(C)OC(=NCCCC[C@H](N)C(O)=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	1554.78
Gas Chromatography	Amonabactin P 693_TMS_15	C[Si](C)(C)OC(=NCCCC[C@H](N)C(O)=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)C1=CC=CC(O)=C1O	standard polar	2025-10-23	462.457
Gas Chromatography	Amonabactin P 693_TMS_16	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N=C(O)[C@H](CCCCN=C(O)C1=CC=CC(O)=C1O)N=C(O)[C@@H](N)CCCCN=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O	standard polar	2025-10-23	3223.05
Gas Chromatography	Amonabactin P 693_TMS_17	C[Si](C)(C)OC(=NCCCC[C@H](N)C(O)=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C1=CC=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-23	2975.2
Gas Chromatography	Amonabactin P 693_TMS_18	C[Si](C)(C)OC(=NCCCC[C@H](N)C(O)=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C1=CC=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-23	2203.29
Gas Chromatography	Amonabactin P 693_TMS_19	C[Si](C)(C)N[C@@H](CCCCN=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O	standard polar	2025-10-23	1197.11
Gas Chromatography	Amonabactin P 693_TMS_20	C[Si](C)(C)OC1=CC=CC(C(O)=NCCCC[C@H](N)C(O)=N[C@@H](CCCCN=C(O)C2=CC=CC(O)=C2O)C(O)=N[C@@H](CC2=CC=CC=C2)C(=O)O)=C1O[Si](C)(C)C	standard polar	2025-10-23	2861.97
Gas Chromatography	Amonabactin P 693_TMS_21	C[Si](C)(C)OC(=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-23	2410.59
Gas Chromatography	Amonabactin P 693_TMS_22	C[Si](C)(C)OC(=NCCCC[C@H](N=C(O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	2419.63
Gas Chromatography	Amonabactin P 693_TMS_23	C[Si](C)(C)OC1=CC=CC(C(O)=NCCCC[C@H](N=C(O)[C@@H](N)CCCCN=C(O)C2=CC=CC(O)=C2O[Si](C)(C)C)C(O)=N[C@@H](CC2=CC=CC=C2)C(=O)O)=C1O	standard polar	2025-10-23	1105.71
Gas Chromatography	Amonabactin P 693_TMS_24	C[Si](C)(C)OC1=C(O)C=CC=C1C(O)=NCCCC[C@H](N)C(O)=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O	standard polar	2025-10-23	1173.27
Gas Chromatography	Amonabactin P 693_TMS_25	C[Si](C)(C)OC(=N[C@@H](CC1=CC=CC=C1)C(=O)O)[C@H](CCCCN=C(O)C1=CC=CC(O)=C1O)N=C(O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-23	1192.0
Gas Chromatography	Amonabactin P 693_TMS_26	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N=C(O)[C@H](CCCCN=C(O)C1=CC=CC(O)=C1O)N=C(O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-23	1468.59
Gas Chromatography	Amonabactin P 693_TMS_27	C[Si](C)(C)N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O	standard polar	2025-10-23	2510.52
Gas Chromatography	Amonabactin P 693_TMS_28	C[Si](C)(C)OC(=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-23	2458.56
Gas Chromatography	Amonabactin P 693_TMS_29	C[Si](C)(C)OC(=NCCCC[C@H](N=C(O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	2118.46
Gas Chromatography	Amonabactin P 693_TMS_30	C[Si](C)(C)OC1=CC=CC(C(O)=NCCCC[C@H](N)C(O)=N[C@@H](CCCCN=C(O)C2=CC=CC(O[Si](C)(C)C)=C2O)C(O)=N[C@@H](CC2=CC=CC=C2)C(=O)O)=C1O	standard polar	2025-10-23	2410.21
Gas Chromatography	Amonabactin P 693_TMS_31	C[Si](C)(C)OC1=CC=CC(C(O)=NCCCC[C@H](N)C(O)=N[C@@H](CCCCN=C(O)C2=CC=CC(O)=C2O[Si](C)(C)C)C(O)=N[C@@H](CC2=CC=CC=C2)C(=O)O)=C1O	standard polar	2025-10-23	1681.95
Gas Chromatography	Amonabactin P 693_TMS_32	C[Si](C)(C)OC(=N[C@@H](CC1=CC=CC=C1)C(=O)O)[C@H](CCCCN=C(O)C1=CC=CC(O)=C1O)N=C(O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-23	1241.98
Gas Chromatography	Amonabactin P 693_TMS_33	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N=C(O)[C@H](CCCCN=C(O)C1=CC=CC(O)=C1O)N=C(O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-23	2776.26
Gas Chromatography	Amonabactin P 693_TMS_34	C[Si](C)(C)N[C@@H](CCCCN=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O	standard polar	2025-10-23	2862.47
Gas Chromatography	Amonabactin P 693_TMS_35	C[Si](C)(C)OC(=NCCCC[C@H](N=C(O[Si](C)(C)C)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	2712.78
Gas Chromatography	Amonabactin P 693_TMS_36	C[Si](C)(C)OC(=N[C@@H](CCCCN=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	2661.17
Gas Chromatography	Amonabactin P 693_TMS_37	C[Si](C)(C)OC(=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	2206.82
Gas Chromatography	Amonabactin P 693_TMS_38	C[Si](C)(C)OC(=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	2399.09
Gas Chromatography	Amonabactin P 693_TMS_39	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N=C(O)[C@H](CCCCN=C(O)C1=CC=CC(O)=C1O)N=C(O[Si](C)(C)C)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	1990.83
Gas Chromatography	Amonabactin P 693_TMS_40	C[Si](C)(C)N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-23	2298.02
Gas Chromatography	Amonabactin P 693_TMS_41	C[Si](C)(C)OC(=NCCCC[C@H](N=C(O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)C1=CC=CC(O)=C1O	standard polar	2025-10-23	2637.63
Gas Chromatography	Amonabactin P 693_TMS_42	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N=C(O)[C@H](CCCCN=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)N=C(O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	1598.13
Gas Chromatography	Amonabactin P 693_TMS_43	C[Si](C)(C)OC(=NCCCC[C@H](N=C(O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C1=CC=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-23	1198.31
Gas Chromatography	Amonabactin P 693_TMS_44	C[Si](C)(C)OC(=NCCCC[C@H](N=C(O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C1=CC=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-23	3332.14
Gas Chromatography	Amonabactin P 693_TMS_45	C[Si](C)(C)N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CCCCN=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O	standard polar	2025-10-23	1985.15
Gas Chromatography	Amonabactin P 693_TMS_46	C[Si](C)(C)OC1=CC=CC(C(O)=NCCCC[C@H](N=C(O)[C@@H](N)CCCCN=C(O)C2=CC=CC(O)=C2O)C(O)=N[C@@H](CC2=CC=CC=C2)C(=O)O)=C1O[Si](C)(C)C	standard polar	2025-10-23	1653.5
Gas Chromatography	Amonabactin P 693_TMS_47	C[Si](C)(C)OC(=N[C@@H](CC1=CC=CC=C1)C(=O)O)[C@H](CCCCN=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	1767.09
Gas Chromatography	Amonabactin P 693_TMS_48	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N=C(O)[C@H](CCCCN=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	3179.37
Gas Chromatography	Amonabactin P 693_TMS_49	C[Si](C)(C)N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O	standard polar	2025-10-23	1232.8
Gas Chromatography	Amonabactin P 693_TMS_50	C[Si](C)(C)OC(=N[C@@H](CC1=CC=CC=C1)C(=O)O)[C@H](CCCCN=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	2774.15
Gas Chromatography	Amonabactin P 693_TMS_51	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N=C(O)[C@H](CCCCN=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	2407.9
Gas Chromatography	Amonabactin P 693_TMS_52	C[Si](C)(C)N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CCCCN=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O	standard polar	2025-10-23	3013.5
Gas Chromatography	Amonabactin P 693_TMS_53	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N=C(O[Si](C)(C)C)[C@H](CCCCN=C(O)C1=CC=CC(O)=C1O)N=C(O)[C@@H](N)CCCCN=C(O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	1235.09
Gas Chromatography	Amonabactin P 693_TMS_54	C[Si](C)(C)N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-23	1726.57
Gas Chromatography	Amonabactin P 693_TMS_55	C[Si](C)(C)N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2383.11
Gas Chromatography	Amonabactin P 693_TMS_56	C[Si](C)(C)N([C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	standard polar	2025-10-23	3678.73

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	1	Human	Metabolic reconstruction

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

78440160

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584876

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

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 693 (MMDBc0006942)

MOL for #<Metabolite:0x00007f9aac934240>

3D MOL for #<Metabolite:0x00007f9aac934240>

3D SDF for #<Metabolite:0x00007f9aac934240>

3D-SDF for #<Metabolite:0x00007f9aac934240>

PDB for #<Metabolite:0x00007f9aac934240>

3D PDB for #<Metabolite:0x00007f9aac934240>

SMILES for #<Metabolite:0x00007f9aac934240>

INCHI for #<Metabolite:0x00007f9aac934240>

Structure for #<Metabolite:0x00007f9aac934240>

3D Structure for #<Metabolite:0x00007f9aac934240>