Showing metabocard for Carboxymycobactin-2 (MMDBc0012769)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 04:14:02 UTC
Update Date2022-08-31 06:35:01 UTC
Metabolite IDMMDBc0012769
Metabolite Identification
Common NameCarboxymycobactin-2
DescriptionCarboxymycobactin-2 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. Carboxymycobactin-2 is a moderately basic compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb70967708>


  Mrv1652305152106142D          

 56 58  0  0  0  0            999 V2000
    1.7388    7.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677    9.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567   11.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532    7.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4060    9.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1204    9.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4060    8.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1204   10.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7982   13.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626   14.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1397    5.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191    8.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336    8.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    5.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132   12.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350    6.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047    8.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6421   14.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6915    8.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8349   11.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481    8.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3680    6.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677    8.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   11.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   12.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966    7.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098    8.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572   13.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532    8.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9770    8.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8349   12.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047   10.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    8.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047    9.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   12.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2783    7.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243    8.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    7.5091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098    9.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2625    8.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    7.3182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633   13.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9770    9.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5494   12.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1204   12.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966    8.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0243    7.5091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2625    7.5091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1204    8.3341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6915    7.5091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 13 12  1  0  0  0  0
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 15  9  1  0  0  0  0
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 17 12  1  0  0  0  0
 18 10  1  0  0  0  0
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 22 14  1  0  0  0  0
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 28 25  1  0  0  0  0
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 33 23  1  0  0  0  0
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 38 26  1  4  0  0  0
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 54 29  1  0  0  0  0
 54 37  1  0  0  0  0
 55  7  1  0  0  0  0
 56 19  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fdb70967708>

Download
3D SDF for #<Metabolite:0x00007fdb70967708>

  Mrv1652305152106142D          

 56 58  0  0  0  0            999 V2000
    1.7388    7.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8567   11.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4060    9.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1204    9.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4060    8.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1204   10.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7982   13.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1397    5.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191    8.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336    8.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    5.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132   12.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350    6.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047    8.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6915    8.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8349   11.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481    8.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3680    6.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677    8.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4532    8.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9770    8.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4047   10.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4047    9.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8822    7.5091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098    9.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0666    7.3182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633   13.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9770    9.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5494   12.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5966    8.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191    9.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2625    7.5091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6915    7.5091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
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 10  9  2  0  0  0  0
 13 12  1  0  0  0  0
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 15  9  1  0  0  0  0
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 46 31  1  0  0  0  0
 47 33  1  0  0  0  0
 48 34  1  0  0  0  0
 49 36  2  0  0  0  0
 50 37  2  0  0  0  0
 51 41  1  0  0  0  0
 52 42  1  0  0  0  0
 53 24  1  0  0  0  0
 53 35  1  0  0  0  0
 54 29  1  0  0  0  0
 54 37  1  0  0  0  0
 55  7  1  0  0  0  0
 56 19  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0012769

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCC(O)=O)=C(/[H])C(=O)N(O)CCCCC(N=C(O)C1N=C(OC1C)C1=CC=CC=C1O)C(=O)OC(CC)C(C)C(O)=NC1CCCCN(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H53N5O12/c1-4-29(23(2)33(47)38-26-16-11-14-22-42(52)36(26)49)54-37(50)27(17-12-13-21-41(51)30(44)19-7-5-6-8-20-31(45)46)39-34(48)32-24(3)53-35(40-32)25-15-9-10-18-28(25)43/h7,9-10,15,18-19,23-24,26-27,29,32,43,51-52H,4-6,8,11-14,16-17,20-22H2,1-3H3,(H,38,47)(H,39,48)(H,45,46)/b19-7-

> <INCHI_KEY>
JORHSMOFGIVRFR-GXHLCREISA-N

> <FORMULA>
C37H53N5O12

> <MOLECULAR_WEIGHT>
759.854

> <EXACT_MASS>
759.369072167

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
80.16408285185838

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6Z)-7-{hydroxy[6-({1-[(1-hydroxy-2-oxoazepan-3-yl)-C-hydroxycarbonimidoyl]-1-methylbutan-2-yl}oxy)-5-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-oxohexyl]carbamoyl}hept-6-enoic acid

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
5.205824830360771

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.145643165876411

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1479373049823898

> <JCHEM_PKA_STRONGEST_BASIC>
1.4926587982153825

> <JCHEM_POLAR_SURFACE_AREA>
251.67999999999995

> <JCHEM_REFRACTIVITY>
195.06330000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6Z)-7-{hydroxy[6-({1-[(1-hydroxy-2-oxoazepan-3-yl)-C-hydroxycarbonimidoyl]-1-methylbutan-2-yl}oxy)-5-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-oxohexyl]carbamoyl}hept-6-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb70967708>
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PDB for #<Metabolite:0x00007fdb70967708>
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       3.246  13.247   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.913  17.867   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.466  20.606   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.579  14.017   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.091  17.867   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.425  18.637   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.091  16.327   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.425  20.177   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.357  24.878   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.730  26.284   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.594  10.664   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.089  16.327   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.423  15.557   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.117  10.893   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.451  23.632   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.465  11.711   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.755  15.557   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.199  26.445   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.757  15.557   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.758  20.947   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.756  16.327   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.887  12.227   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.913  16.327   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.001  21.082   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.920  23.793   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.580  13.247   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.578  16.327   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.293  25.200   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.579  15.557   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.424  16.327   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -12.758  22.487   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.755  20.177   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.247  15.557   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.755  18.637   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.015  22.547   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.853  14.114   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.912  15.557   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       7.247  14.017   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       0.578  17.867   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0       0.491  21.082   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      -6.090  15.557   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      11.324  13.661   0.000  0.00  0.00           N+0
HETATM   43  O   UNK     0      -1.238  25.361   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -7.424  17.867   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -14.092  23.257   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -11.425  23.257   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       8.580  16.327   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -2.089  17.867   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       9.623  15.637   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       1.912  14.017   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -6.090  14.017   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      12.372  14.789   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -1.525  22.547   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       3.246  16.327   0.000  0.00  0.00           O+0
HETATM   55  H   UNK     0     -11.425  15.557   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      -8.757  14.017   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4    1   29                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5   19   55                                                  
CONECT    8    6   20                                                       
CONECT    9   10   15                                                       
CONECT   10    9   18                                                       
CONECT   11   14   16                                                       
CONECT   12   13   17                                                       
CONECT   13   12   21                                                       
CONECT   14   11   22                                                       
CONECT   15    9   25                                                       
CONECT   16   11   26                                                       
CONECT   17   12   27                                                       
CONECT   18   10   28                                                       
CONECT   19    7   30   56                                                  
CONECT   20    8   31                                                       
CONECT   21   13   41                                                       
CONECT   22   14   42                                                       
CONECT   23    2   29   33                                                  
CONECT   24    3   32   53                                                  
CONECT   25   15   28   35                                                  
CONECT   26   16   36   38                                                  
CONECT   27   17   37   39                                                  
CONECT   28   18   25   43                                                  
CONECT   29    4   23   54                                                  
CONECT   30   19   41   44                                                  
CONECT   31   20   45   46                                                  
CONECT   32   24   34   40                                                  
CONECT   33   23   38   47                                                  
CONECT   34   32   39   48                                                  
CONECT   35   25   40   53                                                  
CONECT   36   26   42   49                                                  
CONECT   37   27   50   54                                                  
CONECT   38   26   33                                                       
CONECT   39   27   34                                                       
CONECT   40   32   35                                                       
CONECT   41   21   30   51                                                  
CONECT   42   22   36   52                                                  
CONECT   43   28                                                            
CONECT   44   30                                                            
CONECT   45   31                                                            
CONECT   46   31                                                            
CONECT   47   33                                                            
CONECT   48   34                                                            
CONECT   49   36                                                            
CONECT   50   37                                                            
CONECT   51   41                                                            
CONECT   52   42                                                            
CONECT   53   24   35                                                       
CONECT   54   29   37                                                       
CONECT   55    7                                                            
CONECT   56   19                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

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3D PDB for #<Metabolite:0x00007fdb70967708>
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SMILES for #<Metabolite:0x00007fdb70967708>
[H]\C(CCCCC(O)=O)=C(/[H])C(=O)N(O)CCCCC(N=C(O)C1N=C(OC1C)C1=CC=CC=C1O)C(=O)OC(CC)C(C)C(O)=NC1CCCCN(O)C1=O
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INCHI for #<Metabolite:0x00007fdb70967708>
InChI=1S/C37H53N5O12/c1-4-29(23(2)33(47)38-26-16-11-14-22-42(52)36(26)49)54-37(50)27(17-12-13-21-41(51)30(44)19-7-5-6-8-20-31(45)46)39-34(48)32-24(3)53-35(40-32)25-15-9-10-18-28(25)43/h7,9-10,15,18-19,23-24,26-27,29,32,43,51-52H,4-6,8,11-14,16-17,20-22H2,1-3H3,(H,38,47)(H,39,48)(H,45,46)/b19-7-
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SynonymsNot Available
Molecular FormulaC37H53N5O12
Average Mass759.854
Monoisotopic Mass759.369072167
IUPAC Name(6Z)-7-{hydroxy[6-({1-[(1-hydroxy-2-oxoazepan-3-yl)-C-hydroxycarbonimidoyl]-1-methylbutan-2-yl}oxy)-5-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-oxohexyl]carbamoyl}hept-6-enoic acid
Traditional Name(6Z)-7-{hydroxy[6-({1-[(1-hydroxy-2-oxoazepan-3-yl)-C-hydroxycarbonimidoyl]-1-methylbutan-2-yl}oxy)-5-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-oxohexyl]carbamoyl}hept-6-enoic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCC(O)=O)=C(/[H])C(=O)N(O)CCCCC(N=C(O)C1N=C(OC1C)C1=CC=CC=C1O)C(=O)OC(CC)C(C)C(O)=NC1CCCCN(O)C1=O
InChI Identifier
InChI=1S/C37H53N5O12/c1-4-29(23(2)33(47)38-26-16-11-14-22-42(52)36(26)49)54-37(50)27(17-12-13-21-41(51)30(44)19-7-5-6-8-20-31(45)46)39-34(48)32-24(3)53-35(40-32)25-15-9-10-18-28(25)43/h7,9-10,15,18-19,23-24,26-27,29,32,43,51-52H,4-6,8,11-14,16-17,20-22H2,1-3H3,(H,38,47)(H,39,48)(H,45,46)/b19-7-
InChI KeyJORHSMOFGIVRFR-GXHLCREISA-N