Showing metabocard for Aerobactin (MMDBc0024745)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 14:32:36 UTC
Update Date2022-08-31 06:49:59 UTC
Metabolite IDMMDBc0024745
Metabolite Identification
Common NameAerobactin
DescriptionAerobactin is a virulence factor for enteric bacteria found occasionally in humans, and is produced by bacteria such as Enterobacter cloacae. E. cloacae is part of the normal intestinal floras of many individuals and not a primary human pathogen but has been considered to be an important cause of nosocomial infections. Aerobactin secretion in vivo could be an important step in the stages of the infection cycle during which intestine-populating opportunistic bacteria effectively colonize the gut, penetrate the mucous layer covering the intestinal villi, translocate out of intestinal lumen through the epithelial cells, and finally spread to organs within which they may survive. (PMID: 9453621 , 8752377 ).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f12187ecff8>


  Mrv1652309252023392D          

 39 38  0  0  0  0            999 V2000
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M  END
Download

3D MOL for #<Metabolite:0x00007f12187ecff8>

HMDB0004051
     RDKit          3D
Aerobactin
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M  END
Download

3D SDF for #<Metabolite:0x00007f12187ecff8>


  Mrv1652309252023392D          

 39 38  0  0  0  0            999 V2000
10000.403310001.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
 14 10  1  6  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  6  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  2  0  0  0  0
 34 38  1  0  0  0  0
 34 39  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0024745

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/t15-,16-/m0/s1

> <INCHI_KEY>
KDHHWXGBNUCREU-HOTGVXAUSA-N

> <FORMULA>
C22H36N4O13

> <MOLECULAR_WEIGHT>
564.5402

> <EXACT_MASS>
564.227887258

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.01912285494488

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[3-carboxy-3-({[(1S)-1-carboxy-5-(N-hydroxyacetamido)pentyl]carbamoyl}methyl)-3-hydroxypropanamido]-6-(N-hydroxyacetamido)hexanoic acid

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-3.0281970719999998

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.5321476399151086

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0155704178416607

> <JCHEM_PKA_STRONGEST_BASIC>
-4.152985703945814

> <JCHEM_POLAR_SURFACE_AREA>
271.40999999999997

> <JCHEM_REFRACTIVITY>
127.25989999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aerobactin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f12187ecff8>

HMDB0004051
     RDKit          3D
Aerobactin
 75 74  0  0  0  0  0  0  0  0999 V2000
   10.4926    1.3819    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3674    0.9852   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5409    1.0367   -1.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1239    0.5580    0.0566 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551    0.5163    1.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0648    0.1699   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1149   -1.3089   -1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9571   -2.1456    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6677   -1.9339    0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5025   -2.2822   -0.0858 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2863   -2.0218    0.6944 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318   -1.2677    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569   -0.7952   -1.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294   -0.9999    0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574   -0.2882    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4728   -1.0559   -0.9608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949   -0.0402    1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534    0.6182    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929    0.7808   -0.7986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4364    1.0832    1.2152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5992    1.7328    0.6263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8105    1.3735    1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0973    1.9502    0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4500    1.5382   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5937    0.0086   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9656   -0.4553   -1.8061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0125   -0.7689   -2.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3163   -0.5840   -2.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3667   -0.2324   -1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6330   -0.9932   -3.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3305    3.2119    0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218    3.6723    1.3570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2769    4.0863    0.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711    0.9879   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0357    1.8532    0.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    1.2079   -1.7196 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4213   -3.7009   -0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4676   -4.4411   -0.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4289   -4.2615   -1.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0776    1.7266    1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0483    2.2274   -0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2051    0.5271    0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0988    1.4128    1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1564    0.7210   -1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.4136   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0783   -1.5403   -1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3207   -1.5695   -1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1836   -3.2010   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7733   -1.8963    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179   -0.8505    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210   -2.4752    1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5179   -1.6929   -1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1819   -2.3869    1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -1.9143    1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443   -0.3389    1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -0.5166   -1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750    0.6100    1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388   -0.9815    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182    0.9631    2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659    1.6056   -0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5920    1.6445    2.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8994    0.2634    1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1810    3.0453    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8920    1.5251    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6336    1.7845   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4028    2.0204   -0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5849   -0.4502   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2438   -0.3104    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3427   -1.3916   -2.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1446   -0.6787   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3536   -0.6252   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4683    0.8714   -1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2448    4.2689   -0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560    1.8745   -2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7090   -3.8616   -2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 21 31  1  0
 31 32  2  0
 31 33  1  0
 15 34  1  0
 34 35  2  0
 34 36  1  0
 10 37  1  0
 37 38  2  0
 37 39  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  6
 11 53  1  0
 14 54  1  0
 14 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 20 59  1  0
 21 60  1  6
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 27 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 33 73  1  0
 36 74  1  0
 39 75  1  0
M  END
Download

PDB for #<Metabolite:0x00007f12187ecff8>

HEADER    PROTEIN                                 25-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-SEP-20         0                                  
HETATM    1  C   UNK     0    8667.4198669.230   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8666.0868668.460   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8668.7548668.460   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8667.4198670.771   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8668.7548670.001   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8664.7488669.230   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8670.0878669.230   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8668.7548671.541   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8666.0868671.541   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0    8663.4148668.460   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0    8664.7488670.771   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0    8671.4238668.460   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0    8670.0878670.771   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0    8663.4148666.920   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8672.7558669.230   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8662.0818666.151   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8664.7488666.151   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8674.0878668.460   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8672.7558670.771   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8660.7478666.920   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0    8666.0868666.920   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0    8664.7488664.611   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0    8675.4238669.230   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0    8674.0878671.541   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0    8671.4238671.541   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0    8659.4138666.151   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8676.7568668.460   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8658.0798666.920   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8678.0928669.230   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0    8656.7468666.151   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0    8679.4248668.460   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0    8655.4128666.920   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0    8656.7468664.611   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0    8680.7568669.230   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0    8679.4248666.920   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0    8654.0788666.151   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0    8655.4128668.460   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0    8682.0928668.460   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0    8680.7568670.771   0.000  0.00  0.00           O+0
CONECT    1    2    3    4    5                                             
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    1    8    9                                                  
CONECT    5    1                                                            
CONECT    6    2   10   11                                                  
CONECT    7    3   12   13                                                  
CONECT    8    4                                                            
CONECT    9    4                                                            
CONECT   10    6   14                                                       
CONECT   11    6                                                            
CONECT   12    7   15                                                       
CONECT   13    7                                                            
CONECT   14   10   16   17                                                  
CONECT   15   12   18   19                                                  
CONECT   16   14   20                                                       
CONECT   17   14   21   22                                                  
CONECT   18   15   23                                                       
CONECT   19   15   24   25                                                  
CONECT   20   16   26                                                       
CONECT   21   17                                                            
CONECT   22   17                                                            
CONECT   23   18   27                                                       
CONECT   24   19                                                            
CONECT   25   19                                                            
CONECT   26   20   28                                                       
CONECT   27   23   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32   33                                                  
CONECT   31   29   34   35                                                  
CONECT   32   30   36   37                                                  
CONECT   33   30                                                            
CONECT   34   31   38   39                                                  
CONECT   35   31                                                            
CONECT   36   32                                                            
CONECT   37   32                                                            
CONECT   38   34                                                            
CONECT   39   34                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   76    0
END
Download

3D PDB for #<Metabolite:0x00007f12187ecff8>

COMPND    HMDB0004051
HETATM    1  C1  UNL     1      10.493   1.382   0.423  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.367   0.985  -0.470  1.00  0.00           C  
HETATM    3  O1  UNL     1       9.541   1.037  -1.733  1.00  0.00           O  
HETATM    4  N1  UNL     1       8.124   0.558   0.057  1.00  0.00           N  
HETATM    5  O2  UNL     1       7.955   0.516   1.386  1.00  0.00           O  
HETATM    6  C3  UNL     1       7.065   0.170  -0.846  1.00  0.00           C  
HETATM    7  C4  UNL     1       7.115  -1.309  -1.175  1.00  0.00           C  
HETATM    8  C5  UNL     1       6.957  -2.146   0.063  1.00  0.00           C  
HETATM    9  C6  UNL     1       5.668  -1.934   0.773  1.00  0.00           C  
HETATM   10  C7  UNL     1       4.503  -2.282  -0.086  1.00  0.00           C  
HETATM   11  N2  UNL     1       3.286  -2.022   0.694  1.00  0.00           N  
HETATM   12  C8  UNL     1       2.232  -1.268   0.135  1.00  0.00           C  
HETATM   13  O3  UNL     1       2.257  -0.795  -1.041  1.00  0.00           O  
HETATM   14  C9  UNL     1       1.029  -1.000   0.937  1.00  0.00           C  
HETATM   15  C10 UNL     1      -0.057  -0.288   0.117  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.473  -1.056  -0.961  1.00  0.00           O  
HETATM   17  C11 UNL     1      -1.195  -0.040   1.035  1.00  0.00           C  
HETATM   18  C12 UNL     1      -2.353   0.618   0.443  1.00  0.00           C  
HETATM   19  O5  UNL     1      -2.393   0.781  -0.799  1.00  0.00           O  
HETATM   20  N3  UNL     1      -3.436   1.083   1.215  1.00  0.00           N  
HETATM   21  C13 UNL     1      -4.599   1.733   0.626  1.00  0.00           C  
HETATM   22  C14 UNL     1      -5.810   1.373   1.417  1.00  0.00           C  
HETATM   23  C15 UNL     1      -7.097   1.950   0.943  1.00  0.00           C  
HETATM   24  C16 UNL     1      -7.450   1.538  -0.441  1.00  0.00           C  
HETATM   25  C17 UNL     1      -7.594   0.009  -0.497  1.00  0.00           C  
HETATM   26  N4  UNL     1      -7.966  -0.455  -1.806  1.00  0.00           N  
HETATM   27  O6  UNL     1      -7.013  -0.769  -2.704  1.00  0.00           O  
HETATM   28  C18 UNL     1      -9.316  -0.584  -2.157  1.00  0.00           C  
HETATM   29  C19 UNL     1     -10.367  -0.232  -1.169  1.00  0.00           C  
HETATM   30  O7  UNL     1      -9.633  -0.993  -3.301  1.00  0.00           O  
HETATM   31  C20 UNL     1      -4.331   3.212   0.805  1.00  0.00           C  
HETATM   32  O8  UNL     1      -3.322   3.672   1.357  1.00  0.00           O  
HETATM   33  O9  UNL     1      -5.277   4.086   0.320  1.00  0.00           O  
HETATM   34  C21 UNL     1       0.571   0.988  -0.362  1.00  0.00           C  
HETATM   35  O10 UNL     1       1.036   1.853   0.404  1.00  0.00           O  
HETATM   36  O11 UNL     1       0.634   1.208  -1.720  1.00  0.00           O  
HETATM   37  C22 UNL     1       4.421  -3.701  -0.484  1.00  0.00           C  
HETATM   38  O12 UNL     1       3.468  -4.441  -0.166  1.00  0.00           O  
HETATM   39  O13 UNL     1       5.429  -4.261  -1.241  1.00  0.00           O  
HETATM   40  H1  UNL     1      10.078   1.727   1.385  1.00  0.00           H  
HETATM   41  H2  UNL     1      11.048   2.227  -0.041  1.00  0.00           H  
HETATM   42  H3  UNL     1      11.205   0.527   0.544  1.00  0.00           H  
HETATM   43  H4  UNL     1       8.099   1.413   1.751  1.00  0.00           H  
HETATM   44  H5  UNL     1       7.156   0.721  -1.827  1.00  0.00           H  
HETATM   45  H6  UNL     1       6.058   0.414  -0.465  1.00  0.00           H  
HETATM   46  H7  UNL     1       8.078  -1.540  -1.707  1.00  0.00           H  
HETATM   47  H8  UNL     1       6.321  -1.570  -1.894  1.00  0.00           H  
HETATM   48  H9  UNL     1       7.184  -3.201  -0.203  1.00  0.00           H  
HETATM   49  H10 UNL     1       7.773  -1.896   0.816  1.00  0.00           H  
HETATM   50  H11 UNL     1       5.618  -0.851   1.063  1.00  0.00           H  
HETATM   51  H12 UNL     1       5.621  -2.475   1.752  1.00  0.00           H  
HETATM   52  H13 UNL     1       4.518  -1.693  -1.004  1.00  0.00           H  
HETATM   53  H14 UNL     1       3.182  -2.387   1.661  1.00  0.00           H  
HETATM   54  H15 UNL     1       0.608  -1.914   1.399  1.00  0.00           H  
HETATM   55  H16 UNL     1       1.344  -0.339   1.771  1.00  0.00           H  
HETATM   56  H17 UNL     1      -0.643  -0.517  -1.770  1.00  0.00           H  
HETATM   57  H18 UNL     1      -0.875   0.610   1.904  1.00  0.00           H  
HETATM   58  H19 UNL     1      -1.539  -0.981   1.520  1.00  0.00           H  
HETATM   59  H20 UNL     1      -3.418   0.963   2.242  1.00  0.00           H  
HETATM   60  H21 UNL     1      -4.666   1.606  -0.459  1.00  0.00           H  
HETATM   61  H22 UNL     1      -5.592   1.645   2.485  1.00  0.00           H  
HETATM   62  H23 UNL     1      -5.899   0.263   1.441  1.00  0.00           H  
HETATM   63  H24 UNL     1      -7.181   3.045   1.111  1.00  0.00           H  
HETATM   64  H25 UNL     1      -7.892   1.525   1.636  1.00  0.00           H  
HETATM   65  H26 UNL     1      -6.634   1.785  -1.158  1.00  0.00           H  
HETATM   66  H27 UNL     1      -8.403   2.020  -0.715  1.00  0.00           H  
HETATM   67  H28 UNL     1      -6.585  -0.450  -0.280  1.00  0.00           H  
HETATM   68  H29 UNL     1      -8.244  -0.310   0.317  1.00  0.00           H  
HETATM   69  H30 UNL     1      -6.343  -1.392  -2.299  1.00  0.00           H  
HETATM   70  H31 UNL     1     -10.145  -0.679  -0.202  1.00  0.00           H  
HETATM   71  H32 UNL     1     -11.354  -0.625  -1.550  1.00  0.00           H  
HETATM   72  H33 UNL     1     -10.468   0.871  -1.115  1.00  0.00           H  
HETATM   73  H34 UNL     1      -5.245   4.269  -0.687  1.00  0.00           H  
HETATM   74  H35 UNL     1       0.056   1.874  -2.229  1.00  0.00           H  
HETATM   75  H36 UNL     1       5.709  -3.862  -2.111  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3    3    4
CONECT    4    5    6
CONECT    5   43
CONECT    6    7   44   45
CONECT    7    8   46   47
CONECT    8    9   48   49
CONECT    9   10   50   51
CONECT   10   11   37   52
CONECT   11   12   53
CONECT   12   13   13   14
CONECT   14   15   54   55
CONECT   15   16   17   34
CONECT   16   56
CONECT   17   18   57   58
CONECT   18   19   19   20
CONECT   20   21   59
CONECT   21   22   31   60
CONECT   22   23   61   62
CONECT   23   24   63   64
CONECT   24   25   65   66
CONECT   25   26   67   68
CONECT   26   27   28
CONECT   27   69
CONECT   28   29   30   30
CONECT   29   70   71   72
CONECT   31   32   32   33
CONECT   33   73
CONECT   34   35   35   36
CONECT   36   74
CONECT   37   38   38   39
CONECT   39   75
END
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SMILES for #<Metabolite:0x00007f12187ecff8>

CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(O)=O)C(O)=O)C(O)=O
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INCHI for #<Metabolite:0x00007f12187ecff8>

InChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/t15-,16-/m0/s1
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Synonyms
ValueSource
(8S,16S)-3,12,21-Trihydroxy-2,10,14,22-tetraoxo-3,9,15,21-tetraazatricosane-8,12,16-tricarboxylic acidChEBI
(8S,16S)-3,12,21-Trihydroxy-2,10,14,22-tetraoxo-3,9,15,21-tetraazatricosane-8,12,16-tricarboxylateGenerator
AerobactinHMDB
Molecular FormulaC22H36N4O13
Average Mass564.5402
Monoisotopic Mass564.227887258
IUPAC Name(2S)-2-[3-carboxy-3-({[(1S)-1-carboxy-5-(N-hydroxyacetamido)pentyl]carbamoyl}methyl)-3-hydroxypropanamido]-6-(N-hydroxyacetamido)hexanoic acid
Traditional Nameaerobactin
CAS Registry NumberNot Available
SMILES
CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(O)=O)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/t15-,16-/m0/s1
InChI KeyKDHHWXGBNUCREU-HOTGVXAUSA-N