Showing metabocard for Vulnibactin (MMDBc0007471)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 00:38:02 UTC
Update Date2022-08-31 06:27:14 UTC
Metabolite IDMMDBc0007471
Metabolite Identification
Common NameVulnibactin
DescriptionVulnibactin belongs to the class of organic compounds known as salicylamides. These are carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid. Based on a literature review very few articles have been published on Vulnibactin.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00005634c2aaabc0>


  Mrv1652305152102382D          

 49 53  0  0  0  0            999 V2000
    6.4071    0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1889   -4.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0620    2.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1474   -4.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4829   -3.3188    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
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5771    2.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3269   -4.1587    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
    8.9060    3.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9980   -2.6514    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    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
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8020   -4.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7566    2.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8420   -3.4913    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
    8.4210    3.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1775   -2.7376    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
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2717    1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0215   -3.5775    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
    2.1434   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5266    0.8974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694   -2.9644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6006    3.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6926   -2.0702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467    1.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090   -4.2920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
 10  3  1  0  0  0  0
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 46 32  1  0  0  0  0
 47 35  2  0  0  0  0
 48 20  1  0  0  0  0
 48 33  1  0  0  0  0
 49 21  1  0  0  0  0
 49 34  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00005634c2aaabc0>

Download
3D SDF for #<Metabolite:0x00005634c2aaabc0>

  Mrv1652305152102382D          

 49 53  0  0  0  0            999 V2000
    6.4071    0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1889   -4.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0620    2.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1474   -4.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4829   -3.3188    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
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5771    2.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3269   -4.1587    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
    8.9060    3.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9980   -2.6514    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    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
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8020   -4.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7566    2.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8420   -3.4913    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
    8.4210    3.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1775   -2.7376    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
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2717    1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0215   -3.5775    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
    2.1434   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5266    0.8974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694   -2.9644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6006    3.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6926   -2.0702    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
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    8.5737   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467    1.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090   -4.2920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
 10  3  1  0  0  0  0
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 19  9  1  0  0  0  0
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 21  2  1  0  0  0  0
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 37 17  1  4  0  0  0
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 39 29  1  0  0  0  0
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 47 35  2  0  0  0  0
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 49 21  1  0  0  0  0
 49 34  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0007471

> <DATABASE_NAME>
MIME

> <SMILES>
CC1OC(=NC1C(O)=NCCCN(CCCN=C(O)C1=C(O)C(O)=CC=C1)C(=O)C1N=C(OC1C)C1=CC=CC=C1O)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H39N5O9/c1-20-28(38-33(48-20)22-10-3-5-13-25(22)41)32(46)37-17-9-19-40(18-8-16-36-31(45)24-12-7-15-27(43)30(24)44)35(47)29-21(2)49-34(39-29)23-11-4-6-14-26(23)42/h3-7,10-15,20-21,28-29,41-44H,8-9,16-19H2,1-2H3,(H,36,45)(H,37,46)

> <INCHI_KEY>
CYQRDZPBFHTFJZ-UHFFFAOYSA-N

> <FORMULA>
C35H39N5O9

> <MOLECULAR_WEIGHT>
673.723

> <EXACT_MASS>
673.274777856

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
72.0223408799971

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydroxy-N-(3-{N-[3-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)propyl]-1-[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]formamido}propyl)benzene-1-carboximidic acid

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
3.41277557153083

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
7.3286496126763785

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.921701988468411

> <JCHEM_PKA_STRONGEST_BASIC>
11.584950775703307

> <JCHEM_POLAR_SURFACE_AREA>
209.58999999999995

> <JCHEM_REFRACTIVITY>
180.29880000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxy-N-(3-{N-[3-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)propyl]-1-[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]formamido}propyl)benzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00005634c2aaabc0>
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PDB for #<Metabolite:0x00005634c2aaabc0>
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      11.960   1.199   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.686  -8.722   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.782   5.471   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.075  -7.602   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.156   6.877   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.701  -6.195   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.877   4.225   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.544  -7.763   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.624   7.038   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.796  -4.949   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.425   1.675   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.830  -7.692   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.346   4.386   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.638  -6.517   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.719   5.793   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.265  -5.110   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.670   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669  -6.160   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       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.440   3.140   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.107  -6.678   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       4.001  -3.850   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      13.337  -1.540   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0      15.916   1.675   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      12.076  -5.534   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0       9.336  -3.850   0.000  0.00  0.00           N+0
HETATM   41  O   UNK     0      14.188   5.954   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      14.360  -3.864   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.667  -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       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      16.004  -1.540   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       8.002  -6.160   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      13.900   3.140   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      12.337  -8.012   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   21                                                            
CONECT    3    5   10                                                       
CONECT    4    6   11                                                       
CONECT    5    3   13                                                       
CONECT    6    4   14                                                       
CONECT    7   12   15                                                       
CONECT    8   16   18                                                       
CONECT    9   17   19                                                       
CONECT   10    3   22                                                       
CONECT   11    4   23                                                       
CONECT   12    7   24                                                       
CONECT   13    5   25                                                       
CONECT   14    6   26                                                       
CONECT   15    7   27                                                       
CONECT   16    8   36                                                       
CONECT   17    9   37                                                       
CONECT   18    8   40                                                       
CONECT   19    9   40                                                       
CONECT   20    1   28   48                                                  
CONECT   21    2   29   49                                                  
CONECT   22   10   25   33                                                  
CONECT   23   11   26   34                                                  
CONECT   24   12   30   31                                                  
CONECT   25   13   22   41                                                  
CONECT   26   14   23   42                                                  
CONECT   27   15   30   43                                                  
CONECT   28   20   32   38                                                  
CONECT   29   21   35   39                                                  
CONECT   30   24   27   44                                                  
CONECT   31   24   36   45                                                  
CONECT   32   28   37   46                                                  
CONECT   33   22   38   48                                                  
CONECT   34   23   39   49                                                  
CONECT   35   29   40   47                                                  
CONECT   36   16   31                                                       
CONECT   37   17   32                                                       
CONECT   38   28   33                                                       
CONECT   39   29   34                                                       
CONECT   40   18   19   35                                                  
CONECT   41   25                                                            
CONECT   42   26                                                            
CONECT   43   27                                                            
CONECT   44   30                                                            
CONECT   45   31                                                            
CONECT   46   32                                                            
CONECT   47   35                                                            
CONECT   48   20   33                                                       
CONECT   49   21   34                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

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3D PDB for #<Metabolite:0x00005634c2aaabc0>
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SMILES for #<Metabolite:0x00005634c2aaabc0>
CC1OC(=NC1C(O)=NCCCN(CCCN=C(O)C1=C(O)C(O)=CC=C1)C(=O)C1N=C(OC1C)C1=CC=CC=C1O)C1=CC=CC=C1O
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INCHI for #<Metabolite:0x00005634c2aaabc0>
InChI=1S/C35H39N5O9/c1-20-28(38-33(48-20)22-10-3-5-13-25(22)41)32(46)37-17-9-19-40(18-8-16-36-31(45)24-12-7-15-27(43)30(24)44)35(47)29-21(2)49-34(39-29)23-11-4-6-14-26(23)42/h3-7,10-15,20-21,28-29,41-44H,8-9,16-19H2,1-2H3,(H,36,45)(H,37,46)
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Synonyms
ValueSource
N-(3-(2,3-Dihydroxybenzamido)propyl)--1,3-bis(2-(2-hydroxyphenyl)-5-methyl-2-oxazoline-4-carboxamido)propaneMeSH
Molecular FormulaC35H39N5O9
Average Mass673.723
Monoisotopic Mass673.274777856
IUPAC Name2,3-dihydroxy-N-(3-{N-[3-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)propyl]-1-[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]formamido}propyl)benzene-1-carboximidic acid
Traditional Name2,3-dihydroxy-N-(3-{N-[3-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)propyl]-1-[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]formamido}propyl)benzenecarboximidic acid
CAS Registry NumberNot Available
SMILES
CC1OC(=NC1C(O)=NCCCN(CCCN=C(O)C1=C(O)C(O)=CC=C1)C(=O)C1N=C(OC1C)C1=CC=CC=C1O)C1=CC=CC=C1O
InChI Identifier
InChI=1S/C35H39N5O9/c1-20-28(38-33(48-20)22-10-3-5-13-25(22)41)32(46)37-17-9-19-40(18-8-16-36-31(45)24-12-7-15-27(43)30(24)44)35(47)29-21(2)49-34(39-29)23-11-4-6-14-26(23)42/h3-7,10-15,20-21,28-29,41-44H,8-9,16-19H2,1-2H3,(H,36,45)(H,37,46)
InChI KeyCYQRDZPBFHTFJZ-UHFFFAOYSA-N