Showing metabocard for Nocobactin NA 10152A (MMDBc0024747)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 14:32:41 UTC
Update Date2022-08-31 06:49:59 UTC
Metabolite IDMMDBc0024747
Metabolite Identification
Common NameNocobactin NA 10152A
DescriptionNocobactin NA 10152A belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on Nocobactin NA 10152A.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb2961f7e0>


  Mrv1652305152116322D          

 55 57  0  0  1  0            999 V2000
   -0.1452    8.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062    3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    8.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5808    8.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247    8.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531    7.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230    6.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513    6.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    5.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6437   11.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1950   12.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811    2.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8860    6.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6559    6.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1678    2.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685   10.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6964    3.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444    6.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711   12.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496    5.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2975    7.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4642    3.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478    3.9536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1247    9.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7091    7.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4446   10.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6293    3.8795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4744    6.6208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9959   11.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195    4.7686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8594    8.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2178    3.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    7.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0694   10.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2304    4.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8328    6.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8594    4.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461    7.4357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4433    9.3521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675    6.7689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0470    4.3271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4790    6.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720   11.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461    2.8423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577    7.6580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9820    5.2314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629    6.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1958    5.9540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5072    5.0118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    9.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611    5.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4706    4.6891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028    5.8058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895    4.4722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  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
 11 10  2  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 11  1  0  0  0  0
 20  9  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23  2  1  6  0  0  0
 24  3  1  0  0  0  0
 25  4  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 20  1  0  0  0  0
 30 23  1  0  0  0  0
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 32 23  1  0  0  0  0
 33 31  1  0  0  0  0
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 36 28  1  0  0  0  0
 27 37  1  1  0  0  0
 37 32  2  0  0  0  0
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 38 33  2  0  0  0  0
 39 31  1  0  0  0  0
 39 34  2  0  0  0  0
 40 21  1  0  0  0  0
 40 25  1  0  0  0  0
 41 22  1  0  0  0  0
 41 35  1  0  0  0  0
 42 25  2  0  0  0  0
 43 29  1  0  0  0  0
 32 44  1  4  0  0  0
 33 45  1  4  0  0  0
 46 35  2  0  0  0  0
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 50 24  1  0  0  0  0
 50 34  1  0  0  0  0
 30 51  1  6  0  0  0
 51 36  1  0  0  0  0
 23 52  1  1  0  0  0
 27 53  1  6  0  0  0
 28 54  1  6  0  0  0
 30 55  1  1  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fdb2961f7e0>

Download
3D SDF for #<Metabolite:0x00007fdb2961f7e0>

  Mrv1652305152116322D          

 55 57  0  0  1  0            999 V2000
   -0.1452    8.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062    3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    8.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5808    8.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247    8.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531    7.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230    6.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513    6.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    5.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6437   11.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1950   12.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811    2.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8860    6.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6559    6.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1678    2.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685   10.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6964    3.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3711   12.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496    5.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2975    7.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4642    3.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478    3.9536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1247    9.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6293    3.8795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4744    6.6208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9959   11.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195    4.7686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8594    8.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2178    3.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    7.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0694   10.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2304    4.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8328    6.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8594    4.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461    7.4357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4433    9.3521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675    6.7689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0470    4.3271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4790    6.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720   11.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461    2.8423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577    7.6580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9820    5.2314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629    6.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1958    5.9540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5072    5.0118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    9.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611    5.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4706    4.6891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028    5.8058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895    4.4722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
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 40 25  1  0  0  0  0
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 50 24  1  0  0  0  0
 50 34  1  0  0  0  0
 30 51  1  6  0  0  0
 51 36  1  0  0  0  0
 23 52  1  1  0  0  0
 27 53  1  6  0  0  0
 28 54  1  6  0  0  0
 30 55  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0024747

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](CCCCN(O)C(C)=O)(N=C(O)C1=C(C)OC(=N1)C1=CC=CC=C1O)C(=O)O[C@@]([H])(CCCCCCC)[C@@]([H])(C)C(O)=N[C@]1([H])CCCCN(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H53N5O10/c1-5-6-7-8-9-20-30(23(2)32(44)37-27-17-12-15-22-41(49)35(27)46)51-36(47)28(18-13-14-21-40(48)25(4)42)38-33(45)31-24(3)50-34(39-31)26-16-10-11-19-29(26)43/h10-11,16,19,23,27-28,30,43,48-49H,5-9,12-15,17-18,20-22H2,1-4H3,(H,37,44)(H,38,45)/t23-,27-,28+,30+/m1/s1

> <INCHI_KEY>
YOKHMQIESLOQMH-WAXSWYNISA-N

> <FORMULA>
C36H53N5O10

> <MOLECULAR_WEIGHT>
715.845

> <EXACT_MASS>
715.379242927

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
78.72968583648029

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-N-[(3R)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2S)-2-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyacetamido)hexanoyl]oxy}-2-methyldecanimidic acid

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
5.602198156999997

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.615344051506626

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.943206163619715

> <JCHEM_PKA_STRONGEST_BASIC>
1.42526865166406

> <JCHEM_POLAR_SURFACE_AREA>
218.81999999999996

> <JCHEM_REFRACTIVITY>
197.99490000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-N-[(3R)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2S)-2-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyacetamido)hexanoyl]oxy}-2-methyldecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb2961f7e0>
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PDB for #<Metabolite:0x00007fdb2961f7e0>
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      -0.271  15.678   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.238   6.412   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.327  16.372   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.017  15.125   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.166  15.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.406  13.603   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.843  13.050   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.082  11.529   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.520  10.976   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.402  21.652   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.564  22.945   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.911   4.848   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.987  12.774   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.424  12.220   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.380   5.311   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.701  20.281   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.633   5.707   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.789  11.806   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.026  22.865   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.759   9.455   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.622  13.189   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.933   6.749   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.436   7.380   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.699  17.070   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.257  13.603   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.163  20.202   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.508   7.242   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.352  12.359   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.326  21.494   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.196   8.901   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.071  16.369   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.873   6.827   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.310  14.848   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.463  18.830   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.630   8.297   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.155  11.391   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       9.071   7.795   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       8.113  13.880   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      10.161  17.457   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      15.059  12.635   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      13.154   8.077   0.000  0.00  0.00           N+0
HETATM   42  O   UNK     0      17.694  13.050   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       7.788  21.415   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.113   5.306   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      10.748  14.295   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      11.166   9.765   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       5.717  11.944   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      15.299  11.114   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      14.013   9.355   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       7.942  18.591   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       7.394   9.869   0.000  0.00  0.00           O+0
HETATM   52  H   UNK     0       4.999   7.933   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      10.212   8.753   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.592  10.838   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.634   8.348   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5    1    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   20                                                       
CONECT   10   11   16                                                       
CONECT   11   10   19                                                       
CONECT   12   15   17                                                       
CONECT   13   14   18                                                       
CONECT   14   13   21                                                       
CONECT   15   12   22                                                       
CONECT   16   10   26                                                       
CONECT   17   12   27                                                       
CONECT   18   13   28                                                       
CONECT   19   11   29                                                       
CONECT   20    9   30                                                       
CONECT   21   14   40                                                       
CONECT   22   15   41                                                       
CONECT   23    2   30   32   52                                             
CONECT   24    3   31   50                                                  
CONECT   25    4   40   42                                                  
CONECT   26   16   29   34                                                  
CONECT   27   17   35   37   53                                             
CONECT   28   18   36   38   54                                             
CONECT   29   19   26   43                                                  
CONECT   30   20   23   51   55                                             
CONECT   31   24   33   39                                                  
CONECT   32   23   37   44                                                  
CONECT   33   31   38   45                                                  
CONECT   34   26   39   50                                                  
CONECT   35   27   41   46                                                  
CONECT   36   28   47   51                                                  
CONECT   37   27   32                                                       
CONECT   38   28   33                                                       
CONECT   39   31   34                                                       
CONECT   40   21   25   48                                                  
CONECT   41   22   35   49                                                  
CONECT   42   25                                                            
CONECT   43   29                                                            
CONECT   44   32                                                            
CONECT   45   33                                                            
CONECT   46   35                                                            
CONECT   47   36                                                            
CONECT   48   40                                                            
CONECT   49   41                                                            
CONECT   50   24   34                                                       
CONECT   51   30   36                                                       
CONECT   52   23                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
CONECT   55   30                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

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3D PDB for #<Metabolite:0x00007fdb2961f7e0>
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SMILES for #<Metabolite:0x00007fdb2961f7e0>
[H][C@@](CCCCN(O)C(C)=O)(N=C(O)C1=C(C)OC(=N1)C1=CC=CC=C1O)C(=O)O[C@@]([H])(CCCCCCC)[C@@]([H])(C)C(O)=N[C@]1([H])CCCCN(O)C1=O
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INCHI for #<Metabolite:0x00007fdb2961f7e0>
InChI=1S/C36H53N5O10/c1-5-6-7-8-9-20-30(23(2)32(44)37-27-17-12-15-22-41(49)35(27)46)51-36(47)28(18-13-14-21-40(48)25(4)42)38-33(45)31-24(3)50-34(39-31)26-16-10-11-19-29(26)43/h10-11,16,19,23,27-28,30,43,48-49H,5-9,12-15,17-18,20-22H2,1-4H3,(H,37,44)(H,38,45)/t23-,27-,28+,30+/m1/s1
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SynonymsNot Available
Molecular FormulaC36H53N5O10
Average Mass715.845
Monoisotopic Mass715.379242927
IUPAC Name(2R,3S)-N-[(3R)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2S)-2-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyacetamido)hexanoyl]oxy}-2-methyldecanimidic acid
Traditional Name(2R,3S)-N-[(3R)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2S)-2-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyacetamido)hexanoyl]oxy}-2-methyldecanimidic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](CCCCN(O)C(C)=O)(N=C(O)C1=C(C)OC(=N1)C1=CC=CC=C1O)C(=O)O[C@@]([H])(CCCCCCC)[C@@]([H])(C)C(O)=N[C@]1([H])CCCCN(O)C1=O
InChI Identifier
InChI=1S/C36H53N5O10/c1-5-6-7-8-9-20-30(23(2)32(44)37-27-17-12-15-22-41(49)35(27)46)51-36(47)28(18-13-14-21-40(48)25(4)42)38-33(45)31-24(3)50-34(39-31)26-16-10-11-19-29(26)43/h10-11,16,19,23,27-28,30,43,48-49H,5-9,12-15,17-18,20-22H2,1-4H3,(H,37,44)(H,38,45)/t23-,27-,28+,30+/m1/s1
InChI KeyYOKHMQIESLOQMH-WAXSWYNISA-N