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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:31:26 UTC

Update Date

2022-03-07 02:55:41 UTC

HMDB ID

HMDB0038238

Secondary Accession Numbers

HMDB38238

Metabolite Identification

Common Name

Plantaricin BN

Description

Plantaricin BN belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review very few articles have been published on Plantaricin BN.

Structure

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


  Mrv0541 05061310192D          

 34 34  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946    0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    1.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768   -1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    1.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057    2.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    3.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893   -1.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465   -2.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    0.4298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    1.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    2.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754    3.1507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824    3.1507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252    3.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 22 21  1  0  0  0  0
 23 11  1  0  0  0  0
 23 13  1  0  0  0  0
 23 14  1  0  0  0  0
 23 21  1  0  0  0  0
 24 12  1  0  0  0  0
 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
 24 22  1  0  0  0  0
 25 17  2  0  0  0  0
 26 17  1  0  0  0  0
 27 18  2  0  0  0  0
 28 18  1  0  0  0  0
 29 19  2  0  0  0  0
 30 19  1  0  0  0  0
 31 20  2  0  0  0  0
 32 20  1  0  0  0  0
 33 21  2  0  0  0  0
 34 22  2  0  0  0  0
M  END

HMDB0038238
     RDKit          3D
Plantaricin BN
 70 70  0  0  0  0  0  0  0  0999 V2000
    2.5120   -4.0074    0.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7065   -2.9632    1.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9932   -2.7376    2.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5641   -2.0813    1.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821   -0.6462    1.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071   -0.0327    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018   -0.5942   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7060   -0.1753   -1.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0249   -0.9089   -1.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6550   -0.7217   -2.7452 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5368   -1.7553   -0.7357 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483    1.4321    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576    2.4727   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6402    3.8226    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085    4.2999   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886    3.2489    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419    3.1908   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2906    1.7414   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    0.7662    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274   -0.6385   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455   -1.3576    1.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473   -1.3293    1.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269   -2.1005    3.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383   -2.6244    3.4077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010   -2.2406    3.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7987   -1.3735   -1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0010   -0.9296   -2.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0062   -1.8593   -3.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4750   -2.7800   -2.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3996   -1.6927   -4.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284   -0.9435   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192   -2.1424   -1.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -0.2997   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351    0.2213   -1.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -3.0998    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6204   -2.5190    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372   -2.2703    2.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449   -0.0347    2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572   -0.3477    2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393   -0.5028    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342   -1.7107   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9645    0.8547   -1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973   -0.6322   -2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4049   -2.7653   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0588    1.4547    1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3603    1.6542    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193    2.7121   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891    2.4044   -1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034    3.6770    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507    4.6308    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237    5.2815    0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604    4.2637   -1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9149    3.3242    1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699    2.2794   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118    3.7866   -1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740    3.6159    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3760    1.9172   -1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701    1.4977   -1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660    1.1291    0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1555    0.7608    0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957   -0.9296    1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050   -2.4458    0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6172   -0.3336    2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886   -1.8635    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2753   -1.8259    4.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102   -1.4992   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4101   -2.4366   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -1.1558   -3.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029    0.0520   -2.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7727   -1.1839   -5.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 20 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 20 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 33  6  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 30 70  1  0
M  END


  Mrv0541 05061310192D          

 34 34  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946    0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    1.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768   -1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    1.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057    2.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    3.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893   -1.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465   -2.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    0.4298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    1.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    2.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754    3.1507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824    3.1507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252    3.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 22 21  1  0  0  0  0
 23 11  1  0  0  0  0
 23 13  1  0  0  0  0
 23 14  1  0  0  0  0
 23 21  1  0  0  0  0
 24 12  1  0  0  0  0
 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
 24 22  1  0  0  0  0
 25 17  2  0  0  0  0
 26 17  1  0  0  0  0
 27 18  2  0  0  0  0
 28 18  1  0  0  0  0
 29 19  2  0  0  0  0
 30 19  1  0  0  0  0
 31 20  2  0  0  0  0
 32 20  1  0  0  0  0
 33 21  2  0  0  0  0
 34 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038238

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCC1(CCC(O)=O)CCCCCCCCC(CCC(O)=O)(CCC(O)=O)C(=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H36O10/c25-17(26)7-13-23(14-8-18(27)28)11-5-3-1-2-4-6-12-24(15-9-19(29)30,16-10-20(31)32)22(34)21(23)33/h1-16H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)

> <INCHI_KEY>
ZPAOCLAKRURAOZ-UHFFFAOYSA-N

> <FORMULA>
C24H36O10

> <MOLECULAR_WEIGHT>
484.5366

> <EXACT_MASS>
484.230847372

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
49.629985780335375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[1,4,4-tris(2-carboxyethyl)-2,3-dioxocyclododecyl]propanoic acid

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
4.473840678

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
4.264300123027831

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8198287754689044

> <JCHEM_PKA_STRONGEST_BASIC>
-8.870918398874856

> <JCHEM_POLAR_SURFACE_AREA>
183.33999999999997

> <JCHEM_REFRACTIVITY>
118.21899999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[1,4,4-tris(2-carboxyethyl)-2,3-dioxocyclododecyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038238
     RDKit          3D
Plantaricin BN
 70 70  0  0  0  0  0  0  0  0999 V2000
    2.5120   -4.0074    0.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7065   -2.9632    1.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9932   -2.7376    2.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5641   -2.0813    1.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821   -0.6462    1.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071   -0.0327    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018   -0.5942   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7060   -0.1753   -1.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0249   -0.9089   -1.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6550   -0.7217   -2.7452 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5368   -1.7553   -0.7357 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483    1.4321    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576    2.4727   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6402    3.8226    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085    4.2999   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886    3.2489    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419    3.1908   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2906    1.7414   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    0.7662    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274   -0.6385   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455   -1.3576    1.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473   -1.3293    1.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269   -2.1005    3.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383   -2.6244    3.4077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010   -2.2406    3.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7987   -1.3735   -1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0010   -0.9296   -2.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0062   -1.8593   -3.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4750   -2.7800   -2.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3996   -1.6927   -4.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284   -0.9435   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192   -2.1424   -1.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -0.2997   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351    0.2213   -1.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -3.0998    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6204   -2.5190    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372   -2.2703    2.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449   -0.0347    2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572   -0.3477    2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393   -0.5028    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342   -1.7107   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9645    0.8547   -1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973   -0.6322   -2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4049   -2.7653   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0588    1.4547    1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3603    1.6542    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193    2.7121   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891    2.4044   -1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034    3.6770    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507    4.6308    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237    5.2815    0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604    4.2637   -1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9149    3.3242    1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699    2.2794   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118    3.7866   -1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740    3.6159    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3760    1.9172   -1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701    1.4977   -1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660    1.1291    0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1555    0.7608    0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957   -0.9296    1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050   -2.4458    0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6172   -0.3336    2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886   -1.8635    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2753   -1.8259    4.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102   -1.4992   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4101   -2.4366   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -1.1558   -3.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029    0.0520   -2.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7727   -1.1839   -5.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 20 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 20 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 33  6  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 30 70  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.043  -1.715   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.043   1.715   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.711   3.255   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.131   4.167   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.527  -1.447   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.517   0.267   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.194   2.987   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.141   2.987   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.570  -3.162   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.560   1.982   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.237   4.702   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.604   5.614   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.087  -3.429   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.580  -4.341   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.550   0.802   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.087   3.429   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.754   4.969   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.247   5.881   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.087   5.881   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.594   6.794   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3   11                                                       
CONECT    6    4   12                                                       
CONECT    7   13   17                                                       
CONECT    8   14   18                                                       
CONECT    9   15   19                                                       
CONECT   10   16   20                                                       
CONECT   11    5   23                                                       
CONECT   12    6   24                                                       
CONECT   13    7   23                                                       
CONECT   14    8   23                                                       
CONECT   15    9   24                                                       
CONECT   16   10   24                                                       
CONECT   17    7   25   26                                                  
CONECT   18    8   27   28                                                  
CONECT   19    9   29   30                                                  
CONECT   20   10   31   32                                                  
CONECT   21   22   23   33                                                  
CONECT   22   21   24   34                                                  
CONECT   23   11   13   14   21                                             
CONECT   24   12   15   16   22                                             
CONECT   25   17                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   19                                                            
CONECT   31   20                                                            
CONECT   32   20                                                            
CONECT   33   21                                                            
CONECT   34   22                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   68    0
END

COMPND    HMDB0038238
HETATM    1  O1  UNL     1       2.512  -4.007   0.898  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.706  -2.963   1.592  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.993  -2.738   2.035  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.564  -2.081   1.873  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.682  -0.646   1.692  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.907  -0.033   0.327  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.202  -0.594  -0.194  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.706  -0.175  -1.515  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.025  -0.909  -1.688  1.00  0.00           C  
HETATM   10  O3  UNL     1       5.655  -0.722  -2.745  1.00  0.00           O  
HETATM   11  O4  UNL     1       5.537  -1.755  -0.736  1.00  0.00           O  
HETATM   12  C8  UNL     1       2.048   1.432   0.702  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.058   2.473  -0.299  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.640   3.823   0.330  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.309   4.300  -0.271  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.689   3.249   0.177  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.942   3.191  -0.611  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.291   1.741  -1.016  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.146   0.766   0.078  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.827  -0.638  -0.176  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.946  -1.358   1.154  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.247  -1.329   1.843  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.127  -2.101   3.115  1.00  0.00           C  
HETATM   24  O5  UNL     1      -2.038  -2.624   3.408  1.00  0.00           O  
HETATM   25  O6  UNL     1      -4.201  -2.241   3.968  1.00  0.00           O  
HETATM   26  C20 UNL     1      -2.799  -1.374  -1.075  1.00  0.00           C  
HETATM   27  C21 UNL     1      -3.001  -0.930  -2.448  1.00  0.00           C  
HETATM   28  C22 UNL     1      -4.006  -1.859  -3.089  1.00  0.00           C  
HETATM   29  O7  UNL     1      -4.475  -2.780  -2.414  1.00  0.00           O  
HETATM   30  O8  UNL     1      -4.400  -1.693  -4.404  1.00  0.00           O  
HETATM   31  C23 UNL     1      -0.428  -0.944  -0.641  1.00  0.00           C  
HETATM   32  O9  UNL     1      -0.419  -2.142  -1.191  1.00  0.00           O  
HETATM   33  C24 UNL     1       0.814  -0.300  -0.639  1.00  0.00           C  
HETATM   34  O10 UNL     1       1.135   0.221  -1.795  1.00  0.00           O  
HETATM   35  H1  UNL     1       4.800  -3.100   1.564  1.00  0.00           H  
HETATM   36  H2  UNL     1       0.620  -2.519   1.400  1.00  0.00           H  
HETATM   37  H3  UNL     1       1.337  -2.270   2.982  1.00  0.00           H  
HETATM   38  H4  UNL     1       0.945  -0.035   2.282  1.00  0.00           H  
HETATM   39  H5  UNL     1       2.657  -0.348   2.245  1.00  0.00           H  
HETATM   40  H6  UNL     1       4.039  -0.503   0.521  1.00  0.00           H  
HETATM   41  H7  UNL     1       3.034  -1.711  -0.307  1.00  0.00           H  
HETATM   42  H8  UNL     1       3.965   0.855  -1.686  1.00  0.00           H  
HETATM   43  H9  UNL     1       3.097  -0.632  -2.353  1.00  0.00           H  
HETATM   44  H10 UNL     1       5.405  -2.765  -0.863  1.00  0.00           H  
HETATM   45  H11 UNL     1       3.059   1.455   1.237  1.00  0.00           H  
HETATM   46  H12 UNL     1       1.360   1.654   1.558  1.00  0.00           H  
HETATM   47  H13 UNL     1       3.119   2.712  -0.637  1.00  0.00           H  
HETATM   48  H14 UNL     1       1.489   2.404  -1.211  1.00  0.00           H  
HETATM   49  H15 UNL     1       1.503   3.677   1.404  1.00  0.00           H  
HETATM   50  H16 UNL     1       2.351   4.631   0.100  1.00  0.00           H  
HETATM   51  H17 UNL     1       0.124   5.282   0.163  1.00  0.00           H  
HETATM   52  H18 UNL     1       0.360   4.264  -1.363  1.00  0.00           H  
HETATM   53  H19 UNL     1      -0.915   3.324   1.238  1.00  0.00           H  
HETATM   54  H20 UNL     1      -0.170   2.279  -0.085  1.00  0.00           H  
HETATM   55  H21 UNL     1      -1.912   3.787  -1.541  1.00  0.00           H  
HETATM   56  H22 UNL     1      -2.774   3.616   0.010  1.00  0.00           H  
HETATM   57  H23 UNL     1      -3.376   1.917  -1.303  1.00  0.00           H  
HETATM   58  H24 UNL     1      -1.670   1.498  -1.876  1.00  0.00           H  
HETATM   59  H25 UNL     1      -1.466   1.129   0.890  1.00  0.00           H  
HETATM   60  H26 UNL     1      -3.155   0.761   0.613  1.00  0.00           H  
HETATM   61  H27 UNL     1      -1.196  -0.930   1.874  1.00  0.00           H  
HETATM   62  H28 UNL     1      -1.705  -2.446   0.960  1.00  0.00           H  
HETATM   63  H29 UNL     1      -3.617  -0.334   2.165  1.00  0.00           H  
HETATM   64  H30 UNL     1      -4.089  -1.863   1.314  1.00  0.00           H  
HETATM   65  H31 UNL     1      -4.275  -1.826   4.884  1.00  0.00           H  
HETATM   66  H32 UNL     1      -3.810  -1.499  -0.605  1.00  0.00           H  
HETATM   67  H33 UNL     1      -2.410  -2.437  -1.116  1.00  0.00           H  
HETATM   68  H34 UNL     1      -2.062  -1.156  -3.028  1.00  0.00           H  
HETATM   69  H35 UNL     1      -3.403   0.052  -2.655  1.00  0.00           H  
HETATM   70  H36 UNL     1      -3.773  -1.184  -5.019  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   12   33
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   10   10   11
CONECT   11   44
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   51   52
CONECT   16   17   53   54
CONECT   17   18   55   56
CONECT   18   19   57   58
CONECT   19   20   59   60
CONECT   20   21   26   31
CONECT   21   22   61   62
CONECT   22   23   63   64
CONECT   23   24   24   25
CONECT   25   65
CONECT   26   27   66   67
CONECT   27   28   68   69
CONECT   28   29   29   30
CONECT   30   70
CONECT   31   32   32   33
CONECT   33   34   34
END

HMDB0038238
     RDKit          3D
Plantaricin BN
 70 70  0  0  0  0  0  0  0  0999 V2000
    2.5120   -4.0074    0.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7065   -2.9632    1.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9932   -2.7376    2.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5641   -2.0813    1.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821   -0.6462    1.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071   -0.0327    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018   -0.5942   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7060   -0.1753   -1.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0249   -0.9089   -1.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6550   -0.7217   -2.7452 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5368   -1.7553   -0.7357 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483    1.4321    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576    2.4727   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6402    3.8226    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085    4.2999   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886    3.2489    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419    3.1908   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2906    1.7414   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    0.7662    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274   -0.6385   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455   -1.3576    1.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473   -1.3293    1.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269   -2.1005    3.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383   -2.6244    3.4077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010   -2.2406    3.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7987   -1.3735   -1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0010   -0.9296   -2.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0062   -1.8593   -3.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4750   -2.7800   -2.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3996   -1.6927   -4.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284   -0.9435   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192   -2.1424   -1.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -0.2997   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351    0.2213   -1.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -3.0998    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6204   -2.5190    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372   -2.2703    2.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449   -0.0347    2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572   -0.3477    2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393   -0.5028    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342   -1.7107   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9645    0.8547   -1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973   -0.6322   -2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4049   -2.7653   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0588    1.4547    1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3603    1.6542    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193    2.7121   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891    2.4044   -1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034    3.6770    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507    4.6308    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237    5.2815    0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604    4.2637   -1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9149    3.3242    1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699    2.2794   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118    3.7866   -1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740    3.6159    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3760    1.9172   -1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701    1.4977   -1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660    1.1291    0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1555    0.7608    0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957   -0.9296    1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050   -2.4458    0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6172   -0.3336    2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886   -1.8635    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2753   -1.8259    4.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102   -1.4992   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4101   -2.4366   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -1.1558   -3.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029    0.0520   -2.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7727   -1.1839   -5.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 20 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 20 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 33  6  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 30 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,3-dioxo-1,1,4,4-Cyclododecanetetrapropanoic acid	HMDB
3-[1,4,4-Tris(2-carboxyethyl)-2,3-dioxocyclododecyl]propanoate	Generator

Chemical Formula

C₂₄H₃₆O₁₀

Average Molecular Weight

484.5366

Monoisotopic Molecular Weight

484.230847372

IUPAC Name

3-[1,4,4-tris(2-carboxyethyl)-2,3-dioxocyclododecyl]propanoic acid

Traditional Name

3-[1,4,4-tris(2-carboxyethyl)-2,3-dioxocyclododecyl]propanoic acid

CAS Registry Number

144377-77-5

SMILES

OC(=O)CCC1(CCC(O)=O)CCCCCCCCC(CCC(O)=O)(CCC(O)=O)C(=O)C1=O

InChI Identifier

InChI=1S/C24H36O10/c25-17(26)7-13-23(14-8-18(27)28)11-5-3-1-2-4-6-12-24(15-9-19(29)30,16-10-20(31)32)22(34)21(23)33/h1-16H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)

InChI Key

ZPAOCLAKRURAOZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Carbocyclic fatty acid
Fatty acyl
Cyclic ketone
Ketone
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038238)
Cytoplasm (HMDB: HMDB0038238)

Source

Exogenous

Food

Food (HMDB: HMDB0038238)

Not Available

Nutrient (HMDB: HMDB0038238)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	0.09	ALOGPS
logP	4.47	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.82	ChemAxon
pKa (Strongest Basic)	-8.9	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	183.34 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	118.22 m³·mol⁻¹	ChemAxon
Polarizability	49.63 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	215.901	31661259
DarkChem	[M-H]-	206.453	31661259
DeepCCS	[M+H]+	216.384	30932474
DeepCCS	[M-H]-	213.833	30932474
DeepCCS	[M-2H]-	248.344	30932474
DeepCCS	[M+Na]+	224.494	30932474
AllCCS	[M+H]+	210.6	32859911
AllCCS	[M+H-H2O]+	209.0	32859911
AllCCS	[M+NH4]+	212.1	32859911
AllCCS	[M+Na]+	212.5	32859911
AllCCS	[M-H]-	212.6	32859911
AllCCS	[M+Na-2H]-	213.9	32859911
AllCCS	[M+HCOO]-	215.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Plantaricin BN	OC(=O)CCC1(CCC(O)=O)CCCCCCCCC(CCC(O)=O)(CCC(O)=O)C(=O)C1=O	4846.2	Standard polar	33892256
Plantaricin BN	OC(=O)CCC1(CCC(O)=O)CCCCCCCCC(CCC(O)=O)(CCC(O)=O)C(=O)C1=O	3160.4	Standard non polar	33892256
Plantaricin BN	OC(=O)CCC1(CCC(O)=O)CCCCCCCCC(CCC(O)=O)(CCC(O)=O)C(=O)C1=O	3750.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Plantaricin BN,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1(CCC(=O)O)CCCCCCCCC(CCC(=O)O)(CCC(=O)O)C(=O)C1=O	3668.3	Semi standard non polar	33892256
Plantaricin BN,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1(CCC(=O)O[Si](C)(C)C)CCCCCCCCC(CCC(=O)O)(CCC(=O)O)C(=O)C1=O	3617.5	Semi standard non polar	33892256
Plantaricin BN,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCC1(CCC(=O)O)CCCCCCCCC(CCC(=O)O)(CCC(=O)O[Si](C)(C)C)C(=O)C1=O	3618.1	Semi standard non polar	33892256
Plantaricin BN,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1(CCC(=O)O)CCCCCCCCC(CCC(=O)O[Si](C)(C)C)(CCC(=O)O[Si](C)(C)C)C(=O)C1=O	3541.1	Semi standard non polar	33892256
Plantaricin BN,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1(CCC(=O)O[Si](C)(C)C)CCCCCCCCC(CCC(=O)O[Si](C)(C)C)(CCC(=O)O[Si](C)(C)C)C(=O)C1=O	3503.9	Semi standard non polar	33892256
Plantaricin BN,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC1(CCC(=O)O)CCCCCCCCC(CCC(=O)O)(CCC(=O)O)C(=O)C1=O	3965.5	Semi standard non polar	33892256
Plantaricin BN,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC1(CCC(=O)O[Si](C)(C)C(C)(C)C)CCCCCCCCC(CCC(=O)O)(CCC(=O)O)C(=O)C1=O	4157.8	Semi standard non polar	33892256
Plantaricin BN,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC1(CCC(=O)O)CCCCCCCCC(CCC(=O)O)(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	4158.4	Semi standard non polar	33892256
Plantaricin BN,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC1(CCC(=O)O)CCCCCCCCC(CCC(=O)O[Si](C)(C)C(C)(C)C)(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	4303.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Plantaricin BN GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ku-4000900000-93d16782cd2732a49603	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Plantaricin BN GC-MS (2 TMS) - 70eV, Positive	splash10-01w0-9100051000-8f8bd16ca0ddd28804c0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Plantaricin BN GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plantaricin BN 10V, Positive-QTOF	splash10-00kr-0000900000-d08b7b932a67341ab551	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plantaricin BN 20V, Positive-QTOF	splash10-00ri-0000900000-de773ac5bbacecf5a941	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plantaricin BN 40V, Positive-QTOF	splash10-0cdm-2972800000-a08bb477bb9fb2bd0b10	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plantaricin BN 10V, Negative-QTOF	splash10-001i-0000900000-888d2297c6979796514d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plantaricin BN 20V, Negative-QTOF	splash10-001i-1000900000-8cb58fc3622f9df3128e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plantaricin BN 40V, Negative-QTOF	splash10-0a4l-7223900000-43254c08a67146d262a2	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plantaricin BN 10V, Negative-QTOF	splash10-001d-0005900000-4f566774d049925e2407	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plantaricin BN 20V, Negative-QTOF	splash10-0007-0009100000-ea22dfb80093232d5b23	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plantaricin BN 40V, Negative-QTOF	splash10-01vo-0009800000-ec0b8f197416a5b67e40	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plantaricin BN 10V, Positive-QTOF	splash10-01bi-0000900000-67b36bb70cf8b5f88179	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plantaricin BN 20V, Positive-QTOF	splash10-00r5-0007900000-c95c0572c68cd96ee0f6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plantaricin BN 40V, Positive-QTOF	splash10-00p3-6009500000-d374108bc69cd9548138	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017511

KNApSAcK ID

Not Available

Chemspider ID

337548

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

380907

PDB ID

Not Available

ChEBI ID

169141

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Plantaricin BN (HMDB0038238)

MOL for HMDB0038238 (Plantaricin BN)

3D MOL for HMDB0038238 (Plantaricin BN)

3D SDF for HMDB0038238 (Plantaricin BN)

3D-SDF for HMDB0038238 (Plantaricin BN)

PDB for HMDB0038238 (Plantaricin BN)

3D PDB for HMDB0038238 (Plantaricin BN)

SMILES for HMDB0038238 (Plantaricin BN)

INCHI for HMDB0038238 (Plantaricin BN)

Structure for HMDB0038238 (Plantaricin BN)

3D Structure for HMDB0038238 (Plantaricin BN)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra