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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:34:04 UTC

Update Date

2022-03-07 02:55:42 UTC

HMDB ID

HMDB0038284

Secondary Accession Numbers

HMDB38284

Metabolite Identification

Common Name

Enterocin 900

Description

Enterocin 900 belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Enterocin 900 has been detected, but not quantified in, fruits. This could make enterocin 900 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Enterocin 900.

Structure

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


  Mrv0541 05061310212D          

 34 39  0  0  0  0            999 V2000
    0.2505    1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2312    1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630    0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630    2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8733    2.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8733    0.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343    7.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0058    6.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4880    0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4880    2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    2.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5075    3.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485    3.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526    4.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936    4.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138    7.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913    6.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    6.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837    5.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7095    2.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7095    0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    3.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7255    1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218    6.5841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906    5.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104    0.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 33 27  1  0  0  0  0
 34 29  1  0  0  0  0
 34 31  1  0  0  0  0
M  END

HMDB0038284
     RDKit          3D
Enterocin 900
 67 72  0  0  0  0  0  0  0  0999 V2000
   -1.7807    6.2899   -1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272    5.9662   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0450    1.7411   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163    1.6496    0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310    1.7531    0.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0350    1.9393    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3651    0.8305   -0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561   -0.3771   -0.1652 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0379   -1.4564   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1253   -2.6147   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9878   -2.3187    0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391   -0.8844    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273    1.4209    1.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872    1.2975    1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061310212D          

 34 39  0  0  0  0            999 V2000
    0.2505    1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2312    1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630    0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630    2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8733    2.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0038284

> <DATABASE_NAME>
hmdb

> <SMILES>
C(CN1CCCC1)OC1=CC=C(C=C1)C1=C(OC2=C1C=C1CCCCCC1=C2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H33NO2/c1-3-9-24(10-4-1)31-30(28-21-25-11-5-2-6-12-26(25)22-29(28)34-31)23-13-15-27(16-14-23)33-20-19-32-17-7-8-18-32/h1,3-4,9-10,13-16,21-22H,2,5-8,11-12,17-20H2

> <INCHI_KEY>
LSRSTEGFQPNESQ-UHFFFAOYSA-N

> <FORMULA>
C31H33NO2

> <MOLECULAR_WEIGHT>
451.5992

> <EXACT_MASS>
451.251129305

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
54.59910363646786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-(4-{5-phenyl-4-oxatricyclo[7.5.0.0³,⁷]tetradeca-1,3(7),5,8-tetraen-6-yl}phenoxy)ethyl]pyrrolidine

> <ALOGPS_LOGP>
8.16

> <JCHEM_LOGP>
7.510414658666667

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.928967714268163

> <JCHEM_POLAR_SURFACE_AREA>
25.61

> <JCHEM_REFRACTIVITY>
139.1555

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-(4-{5-phenyl-4-oxatricyclo[7.5.0.0³,⁷]tetradeca-1,3(7),5,8-tetraen-6-yl}phenoxy)ethyl]pyrrolidine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0038284
     RDKit          3D
Enterocin 900
 67 72  0  0  0  0  0  0  0  0999 V2000
   -1.7807    6.2899   -1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272    5.9662   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596    4.6442    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632    3.6055   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332    2.2026   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7233    1.6552   -0.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6813    0.3988    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6634   -0.5743    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3210   -1.8393    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958   -2.1387    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352   -1.1713    0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3509    0.1157    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149    1.2520    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717    1.3910    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602    1.6141   -0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450    1.7411   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163    1.6496    0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310    1.7531    0.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0350    1.9393    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3651    0.8305   -0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561   -0.3771   -0.1652 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0379   -1.4564   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1253   -2.6147   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9878   -2.3187    0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391   -0.8844    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273    1.4209    1.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872    1.2975    1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4273   -3.4362    1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173   -4.5665    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9603   -4.1120   -0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4106   -3.9297   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4802   -2.7586    0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159    3.9206   -1.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796    5.2606   -2.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909    7.3161   -1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604    6.7863    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9889    4.4491    1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6910   -0.3093    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9863   -1.3828    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2704    1.6924   -1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904    1.9376   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0124    2.9126   -0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9314    1.9905    0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450    0.6603   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2994    1.1528   -1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0578   -1.2903   -1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870   -1.6353   -1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0957   -2.5351    0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9771   -3.5676   -0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104   -2.3875    1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1141   -2.9649    0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460   -0.4001    1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674   -0.9140   -0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348    1.3424    2.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362    1.1206    2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4774   -3.4767    2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3942   -3.5081    0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5490   -5.3822    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197   -4.9397    1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5375   -3.1533   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9337   -4.8560   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7165   -4.8936    0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0701   -3.7866   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4269   -2.1956    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5376   -3.1839    1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4770    3.1384   -2.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466    5.4933   -3.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  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  1  0
 24 25  1  0
 17 26  1  0
 26 27  2  0
 10 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  4 33  1  0
 33 34  2  0
 34  1  1  0
 13  5  2  0
 27 14  1  0
 12  7  1  0
 25 21  1  0
 32  9  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  8 38  1  0
 11 39  1  0
 15 40  1  0
 16 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
 29 59  1  0
 30 60  1  0
 30 61  1  0
 31 62  1  0
 31 63  1  0
 32 64  1  0
 32 65  1  0
 33 66  1  0
 34 67  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       0.468   3.081   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.498   3.081   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.238   1.747   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.238   4.415   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.830   4.468   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.830   1.693   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.557  13.536   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.877  12.030   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.778   1.747   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.778   4.415   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.329   4.811   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.329   1.351   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.547   6.936   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.011   6.112   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.072   8.401   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.535   7.576   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.026  13.697   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.544  11.260   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.107  11.970   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.583  10.505   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.791   4.621   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.791   1.541   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.517   5.791   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.548   3.081   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.125   3.851   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.125   2.311   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.565   8.721   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.457   3.851   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.457   2.311   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.993   4.327   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.088   3.081   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       0.601  12.290   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0       4.089  10.185   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.993   1.835   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    9                                                       
CONECT    4    1   10                                                       
CONECT    5    2   11                                                       
CONECT    6    2   12                                                       
CONECT    7    8   17                                                       
CONECT    8    7   18                                                       
CONECT    9    3   24                                                       
CONECT   10    4   24                                                       
CONECT   11    5   25                                                       
CONECT   12    6   26                                                       
CONECT   13   15   23                                                       
CONECT   14   16   23                                                       
CONECT   15   13   27                                                       
CONECT   16   14   27                                                       
CONECT   17    7   32                                                       
CONECT   18    8   32                                                       
CONECT   19   20   32                                                       
CONECT   20   19   33                                                       
CONECT   21   25   28                                                       
CONECT   22   26   29                                                       
CONECT   23   13   14   30                                                  
CONECT   24    9   10   31                                                  
CONECT   25   11   21   26                                                  
CONECT   26   12   22   25                                                  
CONECT   27   15   16   33                                                  
CONECT   28   21   29   30                                                  
CONECT   29   22   28   34                                                  
CONECT   30   23   28   31                                                  
CONECT   31   24   30   34                                                  
CONECT   32   17   18   19                                                  
CONECT   33   20   27                                                       
CONECT   34   29   31                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

COMPND    HMDB0038284
HETATM    1  C1  UNL     1      -1.781   6.290  -1.399  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.327   5.966  -0.180  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.560   4.644   0.147  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.263   3.605  -0.711  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.533   2.203  -0.324  1.00  0.00           C  
HETATM    6  O1  UNL     1      -3.723   1.655  -0.289  1.00  0.00           O  
HETATM    7  C6  UNL     1      -3.681   0.399   0.087  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.663  -0.574   0.269  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.321  -1.839   0.680  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.996  -2.139   0.910  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.035  -1.171   0.726  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.351   0.116   0.312  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.615   1.252   0.055  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.172   1.391   0.170  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.660   1.614  -0.904  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.045   1.741  -0.702  1.00  0.00           C  
HETATM   17  C16 UNL     1       2.616   1.650   0.543  1.00  0.00           C  
HETATM   18  O2  UNL     1       3.931   1.753   0.839  1.00  0.00           O  
HETATM   19  C17 UNL     1       5.035   1.939   0.060  1.00  0.00           C  
HETATM   20  C18 UNL     1       5.365   0.831  -0.889  1.00  0.00           C  
HETATM   21  N1  UNL     1       5.656  -0.377  -0.165  1.00  0.00           N  
HETATM   22  C19 UNL     1       6.038  -1.456  -1.078  1.00  0.00           C  
HETATM   23  C20 UNL     1       6.125  -2.615  -0.077  1.00  0.00           C  
HETATM   24  C21 UNL     1       4.988  -2.319   0.883  1.00  0.00           C  
HETATM   25  C22 UNL     1       4.539  -0.884   0.553  1.00  0.00           C  
HETATM   26  C23 UNL     1       1.727   1.421   1.615  1.00  0.00           C  
HETATM   27  C24 UNL     1       0.387   1.297   1.429  1.00  0.00           C  
HETATM   28  C25 UNL     1      -2.427  -3.436   1.353  1.00  0.00           C  
HETATM   29  C26 UNL     1      -3.217  -4.567   0.730  1.00  0.00           C  
HETATM   30  C27 UNL     1      -3.960  -4.112  -0.515  1.00  0.00           C  
HETATM   31  C28 UNL     1      -5.411  -3.930  -0.121  1.00  0.00           C  
HETATM   32  C29 UNL     1      -5.480  -2.759   0.829  1.00  0.00           C  
HETATM   33  C30 UNL     1      -1.716   3.921  -1.933  1.00  0.00           C  
HETATM   34  C31 UNL     1      -1.480   5.261  -2.266  1.00  0.00           C  
HETATM   35  H1  UNL     1      -1.591   7.316  -1.676  1.00  0.00           H  
HETATM   36  H2  UNL     1      -2.560   6.786   0.495  1.00  0.00           H  
HETATM   37  H3  UNL     1      -2.989   4.449   1.114  1.00  0.00           H  
HETATM   38  H4  UNL     1      -5.691  -0.309   0.081  1.00  0.00           H  
HETATM   39  H5  UNL     1      -0.986  -1.383   0.900  1.00  0.00           H  
HETATM   40  H6  UNL     1       0.270   1.692  -1.908  1.00  0.00           H  
HETATM   41  H7  UNL     1       2.690   1.938  -1.551  1.00  0.00           H  
HETATM   42  H8  UNL     1       5.012   2.913  -0.520  1.00  0.00           H  
HETATM   43  H9  UNL     1       5.931   1.991   0.768  1.00  0.00           H  
HETATM   44  H10 UNL     1       4.545   0.660  -1.613  1.00  0.00           H  
HETATM   45  H11 UNL     1       6.299   1.153  -1.431  1.00  0.00           H  
HETATM   46  H12 UNL     1       7.058  -1.290  -1.460  1.00  0.00           H  
HETATM   47  H13 UNL     1       5.287  -1.635  -1.852  1.00  0.00           H  
HETATM   48  H14 UNL     1       7.096  -2.535   0.450  1.00  0.00           H  
HETATM   49  H15 UNL     1       5.977  -3.568  -0.583  1.00  0.00           H  
HETATM   50  H16 UNL     1       5.310  -2.387   1.922  1.00  0.00           H  
HETATM   51  H17 UNL     1       4.114  -2.965   0.711  1.00  0.00           H  
HETATM   52  H18 UNL     1       4.346  -0.400   1.528  1.00  0.00           H  
HETATM   53  H19 UNL     1       3.667  -0.914  -0.126  1.00  0.00           H  
HETATM   54  H20 UNL     1       2.135   1.342   2.617  1.00  0.00           H  
HETATM   55  H21 UNL     1      -0.236   1.121   2.319  1.00  0.00           H  
HETATM   56  H22 UNL     1      -2.477  -3.477   2.442  1.00  0.00           H  
HETATM   57  H23 UNL     1      -1.394  -3.508   0.949  1.00  0.00           H  
HETATM   58  H24 UNL     1      -2.549  -5.382   0.458  1.00  0.00           H  
HETATM   59  H25 UNL     1      -3.920  -4.940   1.503  1.00  0.00           H  
HETATM   60  H26 UNL     1      -3.538  -3.153  -0.905  1.00  0.00           H  
HETATM   61  H27 UNL     1      -3.934  -4.856  -1.318  1.00  0.00           H  
HETATM   62  H28 UNL     1      -5.717  -4.894   0.375  1.00  0.00           H  
HETATM   63  H29 UNL     1      -6.070  -3.787  -1.009  1.00  0.00           H  
HETATM   64  H30 UNL     1      -6.427  -2.196   0.678  1.00  0.00           H  
HETATM   65  H31 UNL     1      -5.538  -3.184   1.866  1.00  0.00           H  
HETATM   66  H32 UNL     1      -1.477   3.138  -2.624  1.00  0.00           H  
HETATM   67  H33 UNL     1      -1.047   5.493  -3.236  1.00  0.00           H  
CONECT    1    2    2   34   35
CONECT    2    3   36
CONECT    3    4    4   37
CONECT    4    5   33
CONECT    5    6   13   13
CONECT    6    7
CONECT    7    8    8   12
CONECT    8    9   38
CONECT    9   10   10   32
CONECT   10   11   28
CONECT   11   12   12   39
CONECT   12   13
CONECT   13   14
CONECT   14   15   15   27
CONECT   15   16   40
CONECT   16   17   17   41
CONECT   17   18   26
CONECT   18   19
CONECT   19   20   42   43
CONECT   20   21   44   45
CONECT   21   22   25
CONECT   22   23   46   47
CONECT   23   24   48   49
CONECT   24   25   50   51
CONECT   25   52   53
CONECT   26   27   27   54
CONECT   27   55
CONECT   28   29   56   57
CONECT   29   30   58   59
CONECT   30   31   60   61
CONECT   31   32   62   63
CONECT   32   64   65
CONECT   33   34   34   66
CONECT   34   67
END

HMDB0038284
     RDKit          3D
Enterocin 900
 67 72  0  0  0  0  0  0  0  0999 V2000
   -1.7807    6.2899   -1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272    5.9662   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596    4.6442    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632    3.6055   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332    2.2026   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7233    1.6552   -0.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6813    0.3988    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6634   -0.5743    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3210   -1.8393    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958   -2.1387    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352   -1.1713    0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3509    0.1157    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149    1.2520    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717    1.3910    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602    1.6141   -0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450    1.7411   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163    1.6496    0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310    1.7531    0.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0350    1.9393    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3651    0.8305   -0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561   -0.3771   -0.1652 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0379   -1.4564   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1253   -2.6147   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9878   -2.3187    0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391   -0.8844    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273    1.4209    1.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872    1.2975    1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4273   -3.4362    1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173   -4.5665    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9603   -4.1120   -0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4106   -3.9297   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4802   -2.7586    0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159    3.9206   -1.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796    5.2606   -2.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909    7.3161   -1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604    6.7863    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9889    4.4491    1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6910   -0.3093    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9863   -1.3828    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2704    1.6924   -1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904    1.9376   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0124    2.9126   -0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9314    1.9905    0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450    0.6603   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2994    1.1528   -1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0578   -1.2903   -1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870   -1.6353   -1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0957   -2.5351    0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9771   -3.5676   -0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104   -2.3875    1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1141   -2.9649    0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460   -0.4001    1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674   -0.9140   -0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348    1.3424    2.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362    1.1206    2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4774   -3.4767    2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3942   -3.5081    0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5490   -5.3822    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197   -4.9397    1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5375   -3.1533   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9337   -4.8560   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7165   -4.8936    0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0701   -3.7866   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4269   -2.1956    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5376   -3.1839    1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4770    3.1384   -2.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466    5.4933   -3.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  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  1  0
 24 25  1  0
 17 26  1  0
 26 27  2  0
 10 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  4 33  1  0
 33 34  2  0
 34  1  1  0
 13  5  2  0
 27 14  1  0
 12  7  1  0
 25 21  1  0
 32  9  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  8 38  1  0
 11 39  1  0
 15 40  1  0
 16 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
 29 59  1  0
 30 60  1  0
 30 61  1  0
 31 62  1  0
 31 63  1  0
 32 64  1  0
 32 65  1  0
 33 66  1  0
 34 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Isopropenyl-5-methylcyclopentanecarbaldehyde	HMDB

Chemical Formula

C₃₁H₃₃NO₂

Average Molecular Weight

451.5992

Monoisotopic Molecular Weight

451.251129305

IUPAC Name

1-[2-(4-{5-phenyl-4-oxatricyclo[7.5.0.0³,⁷]tetradeca-1,3(7),5,8-tetraen-6-yl}phenoxy)ethyl]pyrrolidine

Traditional Name

1-[2-(4-{5-phenyl-4-oxatricyclo[7.5.0.0³,⁷]tetradeca-1,3(7),5,8-tetraen-6-yl}phenoxy)ethyl]pyrrolidine

CAS Registry Number

179530-08-6

SMILES

C(CN1CCCC1)OC1=CC=C(C=C1)C1=C(OC2=C1C=C1CCCCCC1=C2)C1=CC=CC=C1

InChI Identifier

InChI=1S/C31H33NO2/c1-3-9-24(10-4-1)31-30(28-21-25-11-5-2-6-12-26(25)22-29(28)34-31)23-13-15-27(16-14-23)33-20-19-32-17-7-8-18-32/h1,3-4,9-10,13-16,21-22H,2,5-8,11-12,17-20H2

InChI Key

LSRSTEGFQPNESQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
2-phenylbenzofuran
Phenylbenzofuran
Benzofuran
Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
N-alkylpyrrolidine
Heteroaromatic compound
Furan
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038284)

Cellular substructure

Membrane (HMDB: HMDB0038284)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038284)

Source

Exogenous

Food

Food (HMDB: HMDB0038284)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0038284)

Not Available

Nutrient (HMDB: HMDB0038284)

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	0.0011 g/L	ALOGPS
logP	8.16	ALOGPS
logP	7.51	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	8.93	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	25.61 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	139.16 m³·mol⁻¹	ChemAxon
Polarizability	54.6 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	204.325	31661259
DarkChem	[M-H]-	203.31	31661259
DeepCCS	[M+H]+	213.705	30932474
DeepCCS	[M-H]-	211.309	30932474
DeepCCS	[M-2H]-	244.219	30932474
DeepCCS	[M+Na]+	219.759	30932474
AllCCS	[M+H]+	215.4	32859911
AllCCS	[M+H-H2O]+	213.3	32859911
AllCCS	[M+NH4]+	217.3	32859911
AllCCS	[M+Na]+	217.9	32859911
AllCCS	[M-H]-	210.7	32859911
AllCCS	[M+Na-2H]-	211.3	32859911
AllCCS	[M+HCOO]-	212.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Enterocin 900	C(CN1CCCC1)OC1=CC=C(C=C1)C1=C(OC2=C1C=C1CCCCCC1=C2)C1=CC=CC=C1	4902.8	Standard polar	33892256
Enterocin 900	C(CN1CCCC1)OC1=CC=C(C=C1)C1=C(OC2=C1C=C1CCCCCC1=C2)C1=CC=CC=C1	3845.0	Standard non polar	33892256
Enterocin 900	C(CN1CCCC1)OC1=CC=C(C=C1)C1=C(OC2=C1C=C1CCCCCC1=C2)C1=CC=CC=C1	3932.2	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 - Enterocin 900 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f89-9003300000-5bdea19070671d4333f7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enterocin 900 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enterocin 900 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 - Enterocin 900 10V, Positive-QTOF	splash10-0udi-2001900000-1c43a4c0b57a9f6f4510	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enterocin 900 20V, Positive-QTOF	splash10-0002-9103200000-f715fc87daebc3f04943	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enterocin 900 40V, Positive-QTOF	splash10-0592-9030000000-50ed35dfa111f569de24	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enterocin 900 10V, Negative-QTOF	splash10-0udi-1002900000-48a9d9584fcdba81406c	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enterocin 900 20V, Negative-QTOF	splash10-0udi-3019400000-f8a34d4b240da0ac74e3	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enterocin 900 40V, Negative-QTOF	splash10-0zor-8079200000-a496fc4f6e1ff2e8b4de	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enterocin 900 10V, Positive-QTOF	splash10-0udi-0000900000-29940079df564f3956bb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enterocin 900 20V, Positive-QTOF	splash10-0udi-3002900000-b7d32ac51fca6edf6e63	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enterocin 900 40V, Positive-QTOF	splash10-0002-9000000000-b9532819c20f6a3cef6e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enterocin 900 10V, Negative-QTOF	splash10-0udi-0000900000-32f6155ea34f496a803b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enterocin 900 20V, Negative-QTOF	splash10-0udi-0004900000-808ebdf64f702e150138	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enterocin 900 40V, Negative-QTOF	splash10-0udi-0029100000-c9b662ac7c6db807f900	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB017599

KNApSAcK ID

Not Available

Chemspider ID

179530

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102684

PDB ID

Not Available

ChEBI ID

Not Available

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 Enterocin 900 (HMDB0038284)

MOL for HMDB0038284 (Enterocin 900)

3D MOL for HMDB0038284 (Enterocin 900)

3D SDF for HMDB0038284 (Enterocin 900)

3D-SDF for HMDB0038284 (Enterocin 900)

PDB for HMDB0038284 (Enterocin 900)

3D PDB for HMDB0038284 (Enterocin 900)

SMILES for HMDB0038284 (Enterocin 900)

INCHI for HMDB0038284 (Enterocin 900)

Structure for HMDB0038284 (Enterocin 900)

3D Structure for HMDB0038284 (Enterocin 900)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra