MiMeDB: Showing metabocard for Aerobactin (MMDBc0024745)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 14:32:36 UTC

Update Date

2024-04-30 19:35:35 UTC

Metabolite ID

MMDBc0024745

Metabolite Identification

Common Name

Aerobactin

Description

Aerobactin 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  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
 9999.688810000.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.118410000.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.403310002.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.118410001.7860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.972210001.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.832210001.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.118410002.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.688810002.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.257710000.9609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.972210002.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.547910000.9609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.832210002.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.257710000.1355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 9998.9722 9999.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.975310000.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9999.688810000.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10004.691110001.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10006.834210000.9609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9993.970610000.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10007.547910001.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.834210000.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10008.263710000.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.547910002.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 32 37  2  0  0  0  0
 34 38  1  0  0  0  0
 34 39  2  0  0  0  0
M  END

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
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    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
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   -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
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   -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
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   -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
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  6  7  1  0
  7  8  1  0
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  9 10  1  0
 10 11  1  0
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 12 13  2  0
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 29 72  1  0
 33 73  1  0
 36 74  1  0
 39 75  1  0
M  END


  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
 9999.688810000.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.118410000.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.403310002.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.118410001.7860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.972210001.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.832210001.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.118410002.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.688810002.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.257710000.9609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.972210002.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.547910000.9609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.832210002.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.257710000.1355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.261610001.3735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.5432 9999.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9722 9999.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.975310000.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.261610002.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.828610000.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.688810000.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9722 9998.8987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.691110001.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.975310002.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.547910002.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1142 9999.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.404810000.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.399610000.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.120510001.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6852 9999.7237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10006.834210000.9609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9993.970610000.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6852 9998.8987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.547910001.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.834210000.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.2561 9999.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.970610000.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10008.263710000.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.547910002.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  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

$$$$

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

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

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

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

Synonyms

Value	Source
(8S,16S)-3,12,21-Trihydroxy-2,10,14,22-tetraoxo-3,9,15,21-tetraazatricosane-8,12,16-tricarboxylic acid	ChEBI
(8S,16S)-3,12,21-Trihydroxy-2,10,14,22-tetraoxo-3,9,15,21-tetraazatricosane-8,12,16-tricarboxylate	Generator
Aerobactin	HMDB

Molecular Formula

C₂₂H₃₆N₄O₁₃

Average Mass

564.5402

Monoisotopic Mass

564.227887258

IUPAC Name

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

Traditional Name

aerobactin

CAS Registry Number

Not 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 Key

KDHHWXGBNUCREU-HOTGVXAUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Tricarboxylic acid or derivatives
Alpha-hydroxy acid
Hydroxy acid
Tertiary alcohol
Acetohydroxamic acid
Acetamide
Hydroxamic acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

L-lysine derivative (CHEBI:18157 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.86 g/L	ALOGPS
logP	-0.98	ALOGPS
logP	-3	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.02	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	271.41 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	127.26 m³·mol⁻¹	ChemAxon
Polarizability	54.02 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-9114360000-aae8c90dd540d7190ae4	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0006-6004191000-a3d9063b76c1b9fcce3c	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Aerobactin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_10) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0111190000-6cceaaf6740bbfb89d96	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052b-0791880000-fb56d3b8852220ec731a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-2962330000-5df621761fc9c7904251	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01b9-2024090000-7b805b2f239cf5b4ee97	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0v4j-2192280000-21815bd606980decb1a5	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ufr-2291010000-4d44fb96363a2d143039	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05fr-0000290000-4709b636547109837686	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0321390000-5cfd6c97627637f03efe	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053u-2910300000-c2c77f243e63232cf5f2	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0fka-2000190000-14f7c8f7e438026bb6c8	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-1011290000-aee3ea2f25dfea9dc2d0	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f89-2291100000-221052676a4a2ac8f391	2021-09-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	3	Human feces; Human ; Human feces; pleural fluid plaque; bal; Human stool	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0004051

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023292

KNApSAcK ID

Not Available

Chemspider ID

110318

KEGG Compound ID

C05554

BioCyc ID

AEROBACTIN

BiGG ID

Not Available

Wikipedia Link

Aerobactin

METLIN ID

7008

PubChem Compound

123762

PDB ID

Not Available

ChEBI ID

18157

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Vazquez F, Mendoza MC, Viejo G, Mendez FJ: Survey of Escherichia coli septicemia over a six-year period. Eur J Clin Microbiol Infect Dis. 1992 Feb;11(2):110-7. doi: 10.1007/BF01967061. [PubMed:1396724 ]
Sharma S, Harjai K, Mittal R: Enhanced siderophore production and mouse kidney pathogenicity in Escherichia coli grown in urine. J Med Microbiol. 1991 Dec;35(6):325-9. doi: 10.1099/00222615-35-6-325. [PubMed:1836502 ]
Opal SM, Cross AS, Gemski P, Lyhte LW: Aerobactin and alpha-hemolysin as virulence determinants in Escherichia coli isolated from human blood, urine, and stool. J Infect Dis. 1990 Apr;161(4):794-6. doi: 10.1093/infdis/161.4.794. [PubMed:2181035 ]
Williams PH, Carbonetti NH: Iron, siderophores, and the pursuit of virulence: independence of the aerobactin and enterochelin iron uptake systems in Escherichia coli. Infect Immun. 1986 Mar;51(3):942-7. doi: 10.1128/iai.51.3.942-947.1986. [PubMed:2936686 ]
Yamamoto S, Shinoda S: [Iron uptake mechanisms of pathogenic bacteria]. Nihon Saikingaku Zasshi. 1996 Feb;51(2):523-47. doi: 10.3412/jsb.51.523. [PubMed:8752377 ]
Keller R, Pedroso MZ, Ritchmann R, Silva RM: Occurrence of virulence-associated properties in Enterobacter cloacae. Infect Immun. 1998 Feb;66(2):645-9. doi: 10.1128/IAI.66.2.645-649.1998. [PubMed:9453621 ]
Schlager TA, Whittam TS, Hendley JO, Wilson RA, Bhang J, Grady R, Stapleton A: Expression of virulence factors among Escherichia coli isolated from the periurethra and urine of children with neurogenic bladder on intermittent catheterization. Pediatr Infect Dis J. 2000 Jan;19(1):37-41. doi: 10.1097/00006454-200001000-00008. [PubMed:10643848 ]

Showing metabocard for Aerobactin (MMDBc0024745)

MOL for #<Metabolite:0x00007fecf17f83f8>

3D MOL for #<Metabolite:0x00007fecf17f83f8>

3D SDF for #<Metabolite:0x00007fecf17f83f8>

3D-SDF for #<Metabolite:0x00007fecf17f83f8>

PDB for #<Metabolite:0x00007fecf17f83f8>

3D PDB for #<Metabolite:0x00007fecf17f83f8>

SMILES for #<Metabolite:0x00007fecf17f83f8>

INCHI for #<Metabolite:0x00007fecf17f83f8>

Structure for #<Metabolite:0x00007fecf17f83f8>

3D Structure for #<Metabolite:0x00007fecf17f83f8>