Showing metabocard for Asterobactin C (MMDBc0001787)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 20:11:36 UTC
Update Date2022-08-31 06:18:37 UTC
Metabolite IDMMDBc0001787
Metabolite Identification
Common NameAsterobactin C
DescriptionAsterobactin C belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on Asterobactin C.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb456c3f40>


  Mrv1652305142122112D          

 57 57  0  0  0  0            999 V2000
    7.3893   12.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4368   18.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6814   13.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1512   14.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9734   14.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4433   14.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655   14.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7353   15.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5575   15.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0273   16.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0716   20.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7193   21.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3162   15.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0877   19.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6018   19.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6178   19.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7860   16.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8971   21.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8496   15.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6686   15.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7353   20.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0177   18.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5511   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9670   17.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7796   19.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9702   18.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4336   17.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4272   20.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1955   18.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3194   16.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1448   17.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5004   17.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7257   17.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3098   19.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6114   17.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8528   21.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0306   21.9537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3226   22.5640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7924   18.2239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9035   17.8848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8528   16.8676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1987   14.3585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2051   21.1399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0813   12.9344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6050   20.5296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8431   19.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6750   16.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6782   17.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0781   17.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6621   18.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2591   18.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829   16.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3765   14.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0273   21.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4876   19.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1416   16.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  2  0  0  0  0
 16 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
 19 13  1  0  0  0  0
 20 11  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 25  2  1  0  0  0  0
 26 16  2  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  2  0  0  0  0
 29 26  1  0  0  0  0
 30 23  1  0  0  0  0
 31 20  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 33 27  1  0  0  0  0
 34 30  1  0  0  0  0
 35 26  1  0  0  0  0
 36 28  1  0  0  0  0
 38 37  2  0  0  0  0
 39 37  1  0  0  0  0
 40 27  1  4  0  0  0
 40 32  2  0  0  0  0
 41 28  1  4  0  0  0
 41 34  2  0  0  0  0
 42 33  2  0  0  0  0
 43 21  1  0  0  0  0
 43 24  1  0  0  0  0
 44 22  1  0  0  0  0
 44 37  1  0  0  0  0
 45 24  2  0  0  0  0
 46 29  1  0  0  0  0
 47 30  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
 51 35  2  0  0  0  0
 52 36  2  0  0  0  0
 42 53  1  4  0  0  0
 54 43  1  0  0  0  0
 55 44  1  0  0  0  0
 56 23  1  0  0  0  0
 56 35  1  0  0  0  0
 57 31  1  0  0  0  0
 57 36  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fdb456c3f40>

Download
3D SDF for #<Metabolite:0x00007fdb456c3f40>

  Mrv1652305142122112D          

 57 57  0  0  0  0            999 V2000
    7.3893   12.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4368   18.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6814   13.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1512   14.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9734   14.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4433   14.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655   14.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7353   15.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5575   15.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0273   16.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0716   20.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7193   21.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3162   15.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0877   19.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6018   19.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6178   19.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7860   16.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8971   21.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8496   15.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6686   15.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7353   20.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0177   18.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5511   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9670   17.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7796   19.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9702   18.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4336   17.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4272   20.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1955   18.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3194   16.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1448   17.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5004   17.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7257   17.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3098   19.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6114   17.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8528   21.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0306   21.9537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3226   22.5640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7924   18.2239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9035   17.8848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8528   16.8676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1987   14.3585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2051   21.1399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0813   12.9344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6050   20.5296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8431   19.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6750   16.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6782   17.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0781   17.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6621   18.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2591   18.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829   16.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3765   14.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0273   21.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4876   19.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1416   16.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  2  0  0  0  0
 16 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
 19 13  1  0  0  0  0
 20 11  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 25  2  1  0  0  0  0
 26 16  2  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  2  0  0  0  0
 29 26  1  0  0  0  0
 30 23  1  0  0  0  0
 31 20  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 33 27  1  0  0  0  0
 34 30  1  0  0  0  0
 35 26  1  0  0  0  0
 36 28  1  0  0  0  0
 38 37  2  0  0  0  0
 39 37  1  0  0  0  0
 40 27  1  4  0  0  0
 40 32  2  0  0  0  0
 41 28  1  4  0  0  0
 41 34  2  0  0  0  0
 42 33  2  0  0  0  0
 43 21  1  0  0  0  0
 43 24  1  0  0  0  0
 44 22  1  0  0  0  0
 44 37  1  0  0  0  0
 45 24  2  0  0  0  0
 46 29  1  0  0  0  0
 47 30  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
 51 35  2  0  0  0  0
 52 36  2  0  0  0  0
 42 53  1  4  0  0  0
 54 43  1  0  0  0  0
 55 44  1  0  0  0  0
 56 23  1  0  0  0  0
 56 35  1  0  0  0  0
 57 31  1  0  0  0  0
 57 36  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0001787

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCC(OC(=O)C(CCCN(O)C=O)N=C(O)C(O)COC(=O)C1=CC=CC=C1O)C(C)C(O)=NC(CCCN(O)C(N)=N)C(O)=NO

> <INCHI_IDENTIFIER>
InChI=1S/C37H61N7O13/c1-3-4-5-6-7-8-9-10-11-20-31(25(2)32(48)40-27(33(49)42-53)17-15-22-44(55)37(38)39)57-36(52)28(18-14-21-43(54)24-45)41-34(50)30(47)23-56-35(51)26-16-12-13-19-29(26)46/h12-13,16,19,24-25,27-28,30-31,46-47,53-55H,3-11,14-15,17-18,20-23H2,1-2H3,(H3,38,39)(H,40,48)(H,41,50)(H,42,49)

> <INCHI_KEY>
JGIVUUUJEPUXSR-UHFFFAOYSA-N

> <FORMULA>
C37H61N7O13

> <MOLECULAR_WEIGHT>
811.931

> <EXACT_MASS>
811.432735052

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
86.33725459008505

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2-{[1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(N-hydroxyformamido)pentanoyl)oxy]-N-[1-(dihydroxycarbonimidoyl)-4-(N-hydroxycarbamimidamido)butyl]-2-methyltetradecanimidic acid

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
3.5002539827710586

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.3914507633460715

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7925193667656245

> <JCHEM_PKA_STRONGEST_BASIC>
10.034773038828392

> <JCHEM_POLAR_SURFACE_AREA>
324.94

> <JCHEM_REFRACTIVITY>
217.0320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2-{[1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(N-hydroxyformamido)pentanoyl)oxy]-N-[1-(dihydroxycarbonimidoyl)-4-(N-hydroxycarbamimidamido)butyl]-2-methyltetradecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb456c3f40>
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PDB for #<Metabolite:0x00007fdb456c3f40>
HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0      13.793  24.144   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.949  33.765   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.670  25.410   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.205  25.283   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.082  26.549   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.617  26.423   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.494  27.689   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.029  27.562   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.906  28.828   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.441  28.701   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.318  29.967   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      41.200  37.942   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      40.543  39.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.457  29.461   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.564  36.803   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      40.323  36.676   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.687  35.537   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.334  30.727   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      39.008  39.461   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.853  29.841   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.115  28.068   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.906  38.195   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      35.500  34.398   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.895  25.410   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.072  32.499   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      38.789  36.803   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.344  34.145   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      30.676  32.119   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      38.131  38.195   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.965  34.524   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.730  31.106   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.537  32.625   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.467  32.879   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      33.088  33.258   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      37.912  35.537   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.141  32.246   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.125  40.854   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      20.590  40.980   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      23.002  42.120   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      23.879  34.018   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      31.553  33.385   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      22.125  31.486   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      30.238  26.802   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      22.783  39.461   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0      30.018  24.144   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      36.596  38.322   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      33.307  35.917   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      23.660  31.360   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      19.933  33.005   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      33.746  31.866   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      38.569  34.145   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      28.484  33.638   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      21.248  30.220   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      28.703  26.929   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      24.318  39.335   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      36.377  35.664   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      28.264  30.980   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   25                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   20                                                       
CONECT   12   13   16                                                       
CONECT   13   12   19                                                       
CONECT   14   18   21                                                       
CONECT   15   17   22                                                       
CONECT   16   12   26                                                       
CONECT   17   15   27                                                       
CONECT   18   14   28                                                       
CONECT   19   13   29                                                       
CONECT   20   11   31                                                       
CONECT   21   14   43                                                       
CONECT   22   15   44                                                       
CONECT   23   30   56                                                       
CONECT   24   43   45                                                       
CONECT   25    2   31   32                                                  
CONECT   26   16   29   35                                                  
CONECT   27   17   33   40                                                  
CONECT   28   18   36   41                                                  
CONECT   29   19   26   46                                                  
CONECT   30   23   34   47                                                  
CONECT   31   20   25   57                                                  
CONECT   32   25   40   48                                                  
CONECT   33   27   42   49                                                  
CONECT   34   30   41   50                                                  
CONECT   35   26   51   56                                                  
CONECT   36   28   52   57                                                  
CONECT   37   38   39   44                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   27   32                                                       
CONECT   41   28   34                                                       
CONECT   42   33   53                                                       
CONECT   43   21   24   54                                                  
CONECT   44   22   37   55                                                  
CONECT   45   24                                                            
CONECT   46   29                                                            
CONECT   47   30                                                            
CONECT   48   32                                                            
CONECT   49   33                                                            
CONECT   50   34                                                            
CONECT   51   35                                                            
CONECT   52   36                                                            
CONECT   53   42                                                            
CONECT   54   43                                                            
CONECT   55   44                                                            
CONECT   56   23   35                                                       
CONECT   57   31   36                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  114    0
END

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3D PDB for #<Metabolite:0x00007fdb456c3f40>
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SMILES for #<Metabolite:0x00007fdb456c3f40>
CCCCCCCCCCCC(OC(=O)C(CCCN(O)C=O)N=C(O)C(O)COC(=O)C1=CC=CC=C1O)C(C)C(O)=NC(CCCN(O)C(N)=N)C(O)=NO
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INCHI for #<Metabolite:0x00007fdb456c3f40>
InChI=1S/C37H61N7O13/c1-3-4-5-6-7-8-9-10-11-20-31(25(2)32(48)40-27(33(49)42-53)17-15-22-44(55)37(38)39)57-36(52)28(18-14-21-43(54)24-45)41-34(50)30(47)23-56-35(51)26-16-12-13-19-29(26)46/h12-13,16,19,24-25,27-28,30-31,46-47,53-55H,3-11,14-15,17-18,20-23H2,1-2H3,(H3,38,39)(H,40,48)(H,41,50)(H,42,49)
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SynonymsNot Available
Molecular FormulaC37H61N7O13
Average Mass811.931
Monoisotopic Mass811.432735052
IUPAC Name3-[(2-{[1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(N-hydroxyformamido)pentanoyl)oxy]-N-[1-(dihydroxycarbonimidoyl)-4-(N-hydroxycarbamimidamido)butyl]-2-methyltetradecanimidic acid
Traditional Name3-[(2-{[1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(N-hydroxyformamido)pentanoyl)oxy]-N-[1-(dihydroxycarbonimidoyl)-4-(N-hydroxycarbamimidamido)butyl]-2-methyltetradecanimidic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCC(OC(=O)C(CCCN(O)C=O)N=C(O)C(O)COC(=O)C1=CC=CC=C1O)C(C)C(O)=NC(CCCN(O)C(N)=N)C(O)=NO
InChI Identifier
InChI=1S/C37H61N7O13/c1-3-4-5-6-7-8-9-10-11-20-31(25(2)32(48)40-27(33(49)42-53)17-15-22-44(55)37(38)39)57-36(52)28(18-14-21-43(54)24-45)41-34(50)30(47)23-56-35(51)26-16-12-13-19-29(26)46/h12-13,16,19,24-25,27-28,30-31,46-47,53-55H,3-11,14-15,17-18,20-23H2,1-2H3,(H3,38,39)(H,40,48)(H,41,50)(H,42,49)
InChI KeyJGIVUUUJEPUXSR-UHFFFAOYSA-N