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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:01 UTC

Update Date

2022-03-07 02:52:46 UTC

HMDB ID

HMDB0030953

Secondary Accession Numbers

HMDB30953

Metabolite Identification

Common Name

Filfiline

Description

Filfiline belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group). Based on a literature review very few articles have been published on Filfiline.

Structure

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


  Mrv0541 05061305372D          

 28 27  0  0  0  0            999 V2000
    3.5211   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0960    4.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8105    2.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815    2.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0960    3.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671    1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815    2.0921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    2.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 25 24  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 27 26  2  0  0  0  0
 28 26  1  0  0  0  0
M  END

HMDB0030953
     RDKit          3D
Filfiline
 75 74  0  0  0  0  0  0  0  0999 V2000
    8.3396    2.3590   -0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0430    1.6168   -0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1983    0.1176   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8709   -0.3543    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1908   -0.0083    1.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7793   -0.5722    1.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519   -2.0466    1.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218   -2.6524    1.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4798   -2.4933    0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682   -1.1719    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812   -1.3581   -0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068   -1.9842   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3501   -1.3699   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616   -0.0430   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6187   -0.1952   -1.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258    1.0998   -2.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560    2.1941   -1.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6785    2.3496   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7526    1.6427   -0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9619    0.4429   -1.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0793   -0.2411   -1.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1976    0.1186   -0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2952   -0.7924   -0.8172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4057    1.1004   -0.0059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5716    1.3901    0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5266    0.7692    2.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3582    1.2351    2.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5927   -0.7222    2.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5109    2.7969    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1637    1.6631   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3723    3.2285   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397    1.8605   -1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4057    1.9981    0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2134   -0.3383   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8474   -0.1605   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9845   -1.4588    0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9115    0.0335    0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7705   -0.4523    2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1410    1.0823    1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5135   -0.2787    2.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548   -0.0310    1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786   -2.3155    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5088   -2.5214    2.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -3.7390    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038   -2.1668    2.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546   -3.0581   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5745   -3.1510    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7204   -0.5287    1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569   -0.7353   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   -2.0935   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -0.4682   -1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105   -3.0033    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   -1.8759    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1103    0.5519    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813    0.5581   -0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193   -0.8444   -2.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4118   -0.7759   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188    0.9442   -3.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031    1.4118   -2.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2661    3.1677   -2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5684    2.4198   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7148    3.3192   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5542    2.0456   -0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531   -0.0051   -2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1497   -1.1832   -2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1564   -1.7696   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6198    2.4905    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5241    1.0999    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4511    1.1276    2.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6400    1.1670    4.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4800    0.5656    2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1087    2.3072    2.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6881   -1.2386    1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7729   -1.0254    3.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5250   -1.0512    1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 23 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
M  END


  Mrv0541 05061305372D          

 28 27  0  0  0  0            999 V2000
    3.5211   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0960    4.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8105    2.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815    2.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0960    3.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671    1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815    2.0921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    2.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 25 24  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 27 26  2  0  0  0  0
 28 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030953

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCC\C=C/CCCC\C=C/C=C\C(\O)=N\CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H47NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25(2)3/h14-15,20-23,25H,4-13,16-19,24H2,1-3H3,(H,27,28)/b15-14-,21-20-,23-22-

> <INCHI_KEY>
KDMZDJSBTQFEKT-RUAVVDHUSA-N

> <FORMULA>
C26H47NO

> <MOLECULAR_WEIGHT>
389.6575

> <EXACT_MASS>
389.365765131

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
52.35001149213949

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z,2Z,4Z,10Z)-N-(2-methylpropyl)docosa-2,4,10-trienimidic acid

> <ALOGPS_LOGP>
9.38

> <JCHEM_LOGP>
9.678615699000002

> <ALOGPS_LOGS>
-7.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.583617928902191

> <JCHEM_PKA_STRONGEST_BASIC>
5.988352011678262

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
129.0009

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z,2Z,4Z,10Z)-N-(2-methylpropyl)docosa-2,4,10-trienimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030953
     RDKit          3D
Filfiline
 75 74  0  0  0  0  0  0  0  0999 V2000
    8.3396    2.3590   -0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0430    1.6168   -0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1983    0.1176   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8709   -0.3543    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1908   -0.0083    1.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7793   -0.5722    1.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519   -2.0466    1.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218   -2.6524    1.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4798   -2.4933    0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682   -1.1719    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812   -1.3581   -0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068   -1.9842   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3501   -1.3699   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616   -0.0430   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6187   -0.1952   -1.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258    1.0998   -2.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560    2.1941   -1.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6785    2.3496   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7526    1.6427   -0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9619    0.4429   -1.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0793   -0.2411   -1.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1976    0.1186   -0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2952   -0.7924   -0.8172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4057    1.1004   -0.0059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5716    1.3901    0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5266    0.7692    2.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3582    1.2351    2.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5927   -0.7222    2.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5109    2.7969    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1637    1.6631   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3723    3.2285   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397    1.8605   -1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4057    1.9981    0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2134   -0.3383   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8474   -0.1605   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9845   -1.4588    0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9115    0.0335    0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7705   -0.4523    2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1410    1.0823    1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5135   -0.2787    2.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548   -0.0310    1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786   -2.3155    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5088   -2.5214    2.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -3.7390    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038   -2.1668    2.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546   -3.0581   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5745   -3.1510    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7204   -0.5287    1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569   -0.7353   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   -2.0935   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -0.4682   -1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105   -3.0033    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   -1.8759    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1103    0.5519    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813    0.5581   -0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193   -0.8444   -2.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4118   -0.7759   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188    0.9442   -3.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031    1.4118   -2.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2661    3.1677   -2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5684    2.4198   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7148    3.3192   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5542    2.0456   -0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531   -0.0051   -2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1497   -1.1832   -2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1564   -1.7696   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6198    2.4905    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5241    1.0999    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4511    1.1276    2.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6400    1.1670    4.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4800    0.5656    2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1087    2.3072    2.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6881   -1.2386    1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7729   -1.0254    3.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5250   -1.0512    1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 23 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 28 75  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       6.573  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.913   7.755   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.246   5.445   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.906  -6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.240  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.574  -6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.907  -5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.241  -6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.575  -5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.908  -6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.242  -5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.576  -6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.909  -5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.243  -6.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.577  -5.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.577  -3.795   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.911  -3.025   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.911  -1.485   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.244  -0.715   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.244   0.825   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.578   1.595   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      27.912   0.825   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.245   1.595   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.579   5.445   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.913   6.215   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.245   3.135   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      30.579   3.905   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0      27.912   3.905   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   25                                                            
CONECT    3   25                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   26                                                       
CONECT   24   25   27                                                       
CONECT   25    2    3   24                                                  
CONECT   26   23   27   28                                                  
CONECT   27   24   26                                                       
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

COMPND    HMDB0030953
HETATM    1  C1  UNL     1       8.340   2.359  -0.766  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.043   1.617  -0.816  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.198   0.118  -0.758  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.871  -0.354   0.485  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.191  -0.008   1.762  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.779  -0.572   1.888  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.752  -2.047   1.813  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.422  -2.652   1.921  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.480  -2.493   0.812  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.068  -1.172   0.306  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.981  -1.358  -0.767  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.807  -1.984  -0.169  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.350  -1.370  -0.148  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.562  -0.043  -0.703  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.619  -0.195  -1.799  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.926   1.100  -2.459  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.456   2.194  -1.663  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.679   2.350  -0.997  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.753   1.643  -0.967  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.962   0.443  -1.674  1.00  0.00           C  
HETATM   21  C21 UNL     1      -6.079  -0.241  -1.573  1.00  0.00           C  
HETATM   22  C22 UNL     1      -7.198   0.119  -0.766  1.00  0.00           C  
HETATM   23  O1  UNL     1      -8.295  -0.792  -0.817  1.00  0.00           O  
HETATM   24  N1  UNL     1      -7.406   1.100  -0.006  1.00  0.00           N  
HETATM   25  C23 UNL     1      -8.572   1.390   0.781  1.00  0.00           C  
HETATM   26  C24 UNL     1      -8.527   0.769   2.150  1.00  0.00           C  
HETATM   27  C25 UNL     1      -7.358   1.235   2.966  1.00  0.00           C  
HETATM   28  C26 UNL     1      -8.593  -0.722   2.154  1.00  0.00           C  
HETATM   29  H1  UNL     1       8.511   2.797   0.253  1.00  0.00           H  
HETATM   30  H2  UNL     1       9.164   1.663  -0.957  1.00  0.00           H  
HETATM   31  H3  UNL     1       8.372   3.229  -1.466  1.00  0.00           H  
HETATM   32  H4  UNL     1       6.540   1.861  -1.770  1.00  0.00           H  
HETATM   33  H5  UNL     1       6.406   1.998   0.016  1.00  0.00           H  
HETATM   34  H6  UNL     1       6.213  -0.338  -0.879  1.00  0.00           H  
HETATM   35  H7  UNL     1       7.847  -0.161  -1.618  1.00  0.00           H  
HETATM   36  H8  UNL     1       7.985  -1.459   0.410  1.00  0.00           H  
HETATM   37  H9  UNL     1       8.912   0.033   0.549  1.00  0.00           H  
HETATM   38  H10 UNL     1       7.771  -0.452   2.592  1.00  0.00           H  
HETATM   39  H11 UNL     1       7.141   1.082   1.926  1.00  0.00           H  
HETATM   40  H12 UNL     1       5.514  -0.279   2.984  1.00  0.00           H  
HETATM   41  H13 UNL     1       5.055  -0.031   1.316  1.00  0.00           H  
HETATM   42  H14 UNL     1       6.179  -2.315   0.782  1.00  0.00           H  
HETATM   43  H15 UNL     1       6.509  -2.521   2.507  1.00  0.00           H  
HETATM   44  H16 UNL     1       4.479  -3.739   2.270  1.00  0.00           H  
HETATM   45  H17 UNL     1       3.904  -2.167   2.833  1.00  0.00           H  
HETATM   46  H18 UNL     1       3.855  -3.058  -0.131  1.00  0.00           H  
HETATM   47  H19 UNL     1       2.575  -3.151   1.067  1.00  0.00           H  
HETATM   48  H20 UNL     1       2.720  -0.529   1.121  1.00  0.00           H  
HETATM   49  H21 UNL     1       3.957  -0.735  -0.254  1.00  0.00           H  
HETATM   50  H22 UNL     1       2.490  -2.093  -1.492  1.00  0.00           H  
HETATM   51  H23 UNL     1       1.847  -0.468  -1.363  1.00  0.00           H  
HETATM   52  H24 UNL     1       0.911  -3.003   0.249  1.00  0.00           H  
HETATM   53  H25 UNL     1      -1.198  -1.876   0.307  1.00  0.00           H  
HETATM   54  H26 UNL     1      -1.110   0.552   0.103  1.00  0.00           H  
HETATM   55  H27 UNL     1       0.281   0.558  -0.992  1.00  0.00           H  
HETATM   56  H28 UNL     1      -1.119  -0.844  -2.576  1.00  0.00           H  
HETATM   57  H29 UNL     1      -2.412  -0.776  -1.361  1.00  0.00           H  
HETATM   58  H30 UNL     1      -2.519   0.944  -3.392  1.00  0.00           H  
HETATM   59  H31 UNL     1      -0.903   1.412  -2.918  1.00  0.00           H  
HETATM   60  H32 UNL     1      -2.266   3.168  -2.314  1.00  0.00           H  
HETATM   61  H33 UNL     1      -1.568   2.420  -0.898  1.00  0.00           H  
HETATM   62  H34 UNL     1      -3.715   3.319  -0.344  1.00  0.00           H  
HETATM   63  H35 UNL     1      -5.554   2.046  -0.321  1.00  0.00           H  
HETATM   64  H36 UNL     1      -4.253  -0.005  -2.389  1.00  0.00           H  
HETATM   65  H37 UNL     1      -6.150  -1.183  -2.175  1.00  0.00           H  
HETATM   66  H38 UNL     1      -8.156  -1.770  -0.978  1.00  0.00           H  
HETATM   67  H39 UNL     1      -8.620   2.490   0.925  1.00  0.00           H  
HETATM   68  H40 UNL     1      -9.524   1.100   0.312  1.00  0.00           H  
HETATM   69  H41 UNL     1      -9.451   1.128   2.689  1.00  0.00           H  
HETATM   70  H42 UNL     1      -7.640   1.167   4.042  1.00  0.00           H  
HETATM   71  H43 UNL     1      -6.480   0.566   2.842  1.00  0.00           H  
HETATM   72  H44 UNL     1      -7.109   2.307   2.791  1.00  0.00           H  
HETATM   73  H45 UNL     1      -7.688  -1.239   1.837  1.00  0.00           H  
HETATM   74  H46 UNL     1      -8.773  -1.025   3.224  1.00  0.00           H  
HETATM   75  H47 UNL     1      -9.525  -1.051   1.624  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8   42   43
CONECT    8    9   44   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   13   52
CONECT   13   14   53
CONECT   14   15   54   55
CONECT   15   16   56   57
CONECT   16   17   58   59
CONECT   17   18   60   61
CONECT   18   19   19   62
CONECT   19   20   63
CONECT   20   21   21   64
CONECT   21   22   65
CONECT   22   23   24   24
CONECT   23   66
CONECT   24   25
CONECT   25   26   67   68
CONECT   26   27   28   69
CONECT   27   70   71   72
CONECT   28   73   74   75
END

HMDB0030953
     RDKit          3D
Filfiline
 75 74  0  0  0  0  0  0  0  0999 V2000
    8.3396    2.3590   -0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0430    1.6168   -0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1983    0.1176   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8709   -0.3543    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1908   -0.0083    1.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7793   -0.5722    1.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519   -2.0466    1.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218   -2.6524    1.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4798   -2.4933    0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682   -1.1719    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812   -1.3581   -0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068   -1.9842   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3501   -1.3699   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616   -0.0430   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6187   -0.1952   -1.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258    1.0998   -2.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560    2.1941   -1.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6785    2.3496   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7526    1.6427   -0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9619    0.4429   -1.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0793   -0.2411   -1.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1976    0.1186   -0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2952   -0.7924   -0.8172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4057    1.1004   -0.0059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5716    1.3901    0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5266    0.7692    2.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3582    1.2351    2.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5927   -0.7222    2.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5109    2.7969    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1637    1.6631   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3723    3.2285   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397    1.8605   -1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4057    1.9981    0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2134   -0.3383   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8474   -0.1605   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9845   -1.4588    0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9115    0.0335    0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7705   -0.4523    2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1410    1.0823    1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5135   -0.2787    2.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548   -0.0310    1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786   -2.3155    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5088   -2.5214    2.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -3.7390    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038   -2.1668    2.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546   -3.0581   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5745   -3.1510    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7204   -0.5287    1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569   -0.7353   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   -2.0935   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -0.4682   -1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105   -3.0033    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   -1.8759    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1103    0.5519    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813    0.5581   -0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193   -0.8444   -2.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4118   -0.7759   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188    0.9442   -3.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031    1.4118   -2.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2661    3.1677   -2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5684    2.4198   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7148    3.3192   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5542    2.0456   -0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531   -0.0051   -2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1497   -1.1832   -2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1564   -1.7696   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6198    2.4905    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5241    1.0999    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4511    1.1276    2.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6400    1.1670    4.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4800    0.5656    2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1087    2.3072    2.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6881   -1.2386    1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7729   -1.0254    3.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5250   -1.0512    1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 23 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2E,4E,10Z)-N-(2-Methylpropyl)docosa-2,4,10-trienamide	HMDB
(2Z,4Z,10Z)-N-(2-Methylpropyl)docosa-2,4,10-trienimidate	Generator

Chemical Formula

C₂₆H₄₇NO

Average Molecular Weight

389.6575

Monoisotopic Molecular Weight

389.365765131

IUPAC Name

(Z,2Z,4Z,10Z)-N-(2-methylpropyl)docosa-2,4,10-trienimidic acid

Traditional Name

(Z,2Z,4Z,10Z)-N-(2-methylpropyl)docosa-2,4,10-trienimidic acid

CAS Registry Number

62726-18-5

SMILES

CCCCCCCCCCC\C=C/CCCC\C=C/C=C\C(\O)=N\CC(C)C

InChI Identifier

InChI=1S/C26H47NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25(2)3/h14-15,20-23,25H,4-13,16-19,24H2,1-3H3,(H,27,28)/b15-14-,21-20-,23-22-

InChI Key

KDMZDJSBTQFEKT-RUAVVDHUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboximidic acids and derivatives

Sub Class

Carboximidic acids

Direct Parent

Carboximidic acids

Alternative Parents

Substituents

Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030953)

Cellular substructure

Extracellular (HMDB: HMDB0030953)
Membrane (HMDB: HMDB0030953)

Source

Endogenous

Endogenous (HMDB: HMDB0030953)

Exogenous

Food

Food (HMDB: HMDB0030953)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0030953)

Role

Biological role

Energy source (HMDB: HMDB0030953)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030953)

Emulsifier (HMDB: HMDB0030953)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	66 - 66.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.3e-05 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.5e-05 g/L	ALOGPS
logP	9.38	ALOGPS
logP	9.68	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	8.58	ChemAxon
pKa (Strongest Basic)	5.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	32.59 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	129 m³·mol⁻¹	ChemAxon
Polarizability	52.35 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	218.422	30932474
DeepCCS	[M-H]-	215.597	30932474
DeepCCS	[M-2H]-	250.862	30932474
DeepCCS	[M+Na]+	227.152	30932474
AllCCS	[M+H]+	210.2	32859911
AllCCS	[M+H-H2O]+	208.0	32859911
AllCCS	[M+NH4]+	212.3	32859911
AllCCS	[M+Na]+	212.9	32859911
AllCCS	[M-H]-	203.5	32859911
AllCCS	[M+Na-2H]-	206.8	32859911
AllCCS	[M+HCOO]-	210.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Filfiline	CCCCCCCCCCC\C=C/CCCC\C=C/C=C\C(\O)=N\CC(C)C	3599.6	Standard polar	33892256
Filfiline	CCCCCCCCCCC\C=C/CCCC\C=C/C=C\C(\O)=N\CC(C)C	2830.6	Standard non polar	33892256
Filfiline	CCCCCCCCCCC\C=C/CCCC\C=C/C=C\C(\O)=N\CC(C)C	2973.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Filfiline,1TMS,isomer #1	CCCCCCCCCCC/C=C\CCCC/C=C\C=C/C(=N/CC(C)C)O[Si](C)(C)C	3003.9	Semi standard non polar	33892256
Filfiline,1TBDMS,isomer #1	CCCCCCCCCCC/C=C\CCCC/C=C\C=C/C(=N/CC(C)C)O[Si](C)(C)C(C)(C)C	3209.4	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 - Filfiline GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-7859000000-c0031f95d6c27f67f431	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Filfiline GC-MS (1 TMS) - 70eV, Positive	splash10-00r2-9754800000-a5948c003c9309de55e6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Filfiline 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 - Filfiline 10V, Positive-QTOF	splash10-00di-9003000000-5a0a22b176161f39e494	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Filfiline 20V, Positive-QTOF	splash10-00di-9000000000-c89902c656015d8caf31	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Filfiline 40V, Positive-QTOF	splash10-0ab9-9010000000-f7c1e90fc9da8bde04ff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Filfiline 10V, Negative-QTOF	splash10-000i-0009000000-9939eb54153689587103	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Filfiline 20V, Negative-QTOF	splash10-0079-4049000000-0d97e4e7949caf6c6f8f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Filfiline 40V, Negative-QTOF	splash10-0076-9044000000-6b279f903ecb3d847e6e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Filfiline 10V, Positive-QTOF	splash10-0006-1019000000-c4199345c4433a29f92a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Filfiline 20V, Positive-QTOF	splash10-00di-9003000000-33066e8626cfb6bd6024	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Filfiline 40V, Positive-QTOF	splash10-00di-9100000000-bff1202bf05f5b89b951	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Filfiline 10V, Negative-QTOF	splash10-000i-0009000000-8459ac300526d8ca9291	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Filfiline 20V, Negative-QTOF	splash10-000i-3119000000-ae0fe3bef2b77f94e75f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Filfiline 40V, Negative-QTOF	splash10-01b9-7029000000-3dcdd17086bbe3693941	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB002931

KNApSAcK ID

C00037153

Chemspider ID

30776871

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751108

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1823861

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 Filfiline (HMDB0030953)

MOL for HMDB0030953 (Filfiline)

3D MOL for HMDB0030953 (Filfiline)

3D SDF for HMDB0030953 (Filfiline)

3D-SDF for HMDB0030953 (Filfiline)

PDB for HMDB0030953 (Filfiline)

3D PDB for HMDB0030953 (Filfiline)

SMILES for HMDB0030953 (Filfiline)

INCHI for HMDB0030953 (Filfiline)

Structure for HMDB0030953 (Filfiline)

3D Structure for HMDB0030953 (Filfiline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra