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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:45:42 UTC

Update Date

2022-03-07 02:55:22 UTC

HMDB ID

HMDB0037510

Secondary Accession Numbers

HMDB37510

Metabolite Identification

Common Name

Furcelleran

Description

Furcelleran belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. Furcelleran exists in all living organisms, ranging from bacteria to humans. Based on a literature review very few articles have been published on Furcelleran.

Structure

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


  Mrv0541 05061309492D          

 36 39  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 20 19  3  0  0  0  0
 22  2  1  0  0  0  0
 23 13  2  0  0  0  0
 23 14  1  0  0  0  0
 23 19  1  0  0  0  0
 24 15  2  0  0  0  0
 24 16  1  0  0  0  0
 24 21  1  0  0  0  0
 25 17  2  0  0  0  0
 25 18  1  0  0  0  0
 26 20  1  0  0  0  0
 27 22  2  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
 29 25  1  0  0  0  0
 29 28  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 22  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  2  0  0  0  0
 34 31  2  0  0  0  0
 35  3  1  0  0  0  0
 35 30  1  0  0  0  0
 36 21  1  0  0  0  0
 36 31  1  0  0  0  0
M  END

HMDB0037510
     RDKit          3D
Furcelleran
 63 66  0  0  0  0  0  0  0  0999 V2000
    4.2479   -3.1148   -3.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0692   -4.0714   -2.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564   -3.4844   -1.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409   -2.9212   -1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499   -2.8734   -2.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321   -2.3200   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865   -2.3281    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493   -2.9597    1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624   -1.7809    2.2199 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4373   -1.1954    2.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671   -0.5407    3.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518    0.7997    3.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7409    1.3537    4.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405    0.6100    5.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8503   -0.7474    5.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614   -1.3166    4.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -1.1760    1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -0.5911    0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758   -0.5795   -0.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284   -0.0709    2.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5204    0.4889    1.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447    1.6517    1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252    2.2361    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6589    3.3412   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9075    3.8269   -0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0196    3.2378   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8919    2.1468    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998   -1.7237   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476   -0.6101   -1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865    0.2941   -2.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4216    1.3856   -2.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243    1.2124   -4.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969    2.2630   -5.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422    3.4524   -4.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864    3.6183   -3.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623    2.5808   -2.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8502   -3.5626   -4.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149   -2.1555   -3.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211   -2.8108   -3.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784   -4.9351   -2.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0689   -4.4761   -2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405   -2.3569    0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298   -4.0287    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0380   -2.8355    2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856   -1.7894    3.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    1.3954    2.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888    2.4321    4.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4222    1.1198    6.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837   -1.3633    6.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105   -2.3853    4.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2631   -0.3027    1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7873    0.7512    3.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490    1.8827    0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7802    3.7905   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0296    4.6901   -1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9975    3.6215   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7452    1.6596    1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357   -2.4366   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463    0.2808   -4.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904    2.1700   -6.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729    4.2730   -5.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6068    4.5531   -3.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755    2.7248   -1.7489 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 29 30  3  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 28  6  1  0
 36 31  1  0
 16 11  1  0
 27 22  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 21 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 32 59  1  0
 33 60  1  0
 34 61  1  0
 35 62  1  0
 36 63  1  0
M  END


  Mrv0541 05061309492D          

 36 39  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 20 19  3  0  0  0  0
 22  2  1  0  0  0  0
 23 13  2  0  0  0  0
 23 14  1  0  0  0  0
 23 19  1  0  0  0  0
 24 15  2  0  0  0  0
 24 16  1  0  0  0  0
 24 21  1  0  0  0  0
 25 17  2  0  0  0  0
 25 18  1  0  0  0  0
 26 20  1  0  0  0  0
 27 22  2  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
 29 25  1  0  0  0  0
 29 28  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 22  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  2  0  0  0  0
 34 31  2  0  0  0  0
 35  3  1  0  0  0  0
 35 30  1  0  0  0  0
 36 21  1  0  0  0  0
 36 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037510

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C1=C(C)NC(C2=CC=CC=C2)=C(C1C#CC1=CC=CC=C1)C(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H27NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18,26,32H,3,21H2,1-2H3

> <INCHI_KEY>
SNVFDPHQAOXWJZ-UHFFFAOYSA-N

> <FORMULA>
C31H27NO4

> <MOLECULAR_WEIGHT>
477.5504

> <EXACT_MASS>
477.194008357

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
52.65073098247662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-benzyl 5-ethyl 6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
5.96

> <JCHEM_LOGP>
5.798300321666668

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.502017971086226

> <JCHEM_POLAR_SURFACE_AREA>
64.63000000000001

> <JCHEM_REFRACTIVITY>
139.69710000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-benzyl 5-ethyl 6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037510
     RDKit          3D
Furcelleran
 63 66  0  0  0  0  0  0  0  0999 V2000
    4.2479   -3.1148   -3.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0692   -4.0714   -2.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564   -3.4844   -1.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409   -2.9212   -1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499   -2.8734   -2.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321   -2.3200   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865   -2.3281    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493   -2.9597    1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624   -1.7809    2.2199 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4373   -1.1954    2.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671   -0.5407    3.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518    0.7997    3.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7409    1.3537    4.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405    0.6100    5.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8503   -0.7474    5.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614   -1.3166    4.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -1.1760    1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -0.5911    0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758   -0.5795   -0.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284   -0.0709    2.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5204    0.4889    1.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447    1.6517    1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252    2.2361    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6589    3.3412   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9075    3.8269   -0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0196    3.2378   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8919    2.1468    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998   -1.7237   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476   -0.6101   -1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865    0.2941   -2.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4216    1.3856   -2.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243    1.2124   -4.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969    2.2630   -5.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422    3.4524   -4.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864    3.6183   -3.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623    2.5808   -2.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8502   -3.5626   -4.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149   -2.1555   -3.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211   -2.8108   -3.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784   -4.9351   -2.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0689   -4.4761   -2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405   -2.3569    0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298   -4.0287    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0380   -2.8355    2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856   -1.7894    3.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    1.3954    2.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888    2.4321    4.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4222    1.1198    6.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837   -1.3633    6.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105   -2.3853    4.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2631   -0.3027    1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7873    0.7512    3.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490    1.8827    0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7802    3.7905   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0296    4.6901   -1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9975    3.6215   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7452    1.6596    1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357   -2.4366   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463    0.2808   -4.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904    2.1700   -6.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729    4.2730   -5.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6068    4.5531   -3.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755    2.7248   -1.7489 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 29 30  3  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 28  6  1  0
 36 31  1  0
 16 11  1  0
 27 22  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 21 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 32 59  1  0
 33 60  1  0
 34 61  1  0
 35 62  1  0
 36 63  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       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337   7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       8.002   6.160   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   22                                                            
CONECT    3    1   35                                                       
CONECT    4    7    8                                                       
CONECT    5    9   10                                                       
CONECT    6   11   12                                                       
CONECT    7    4   13                                                       
CONECT    8    4   14                                                       
CONECT    9    5   15                                                       
CONECT   10    5   16                                                       
CONECT   11    6   17                                                       
CONECT   12    6   18                                                       
CONECT   13    7   23                                                       
CONECT   14    8   23                                                       
CONECT   15    9   24                                                       
CONECT   16   10   24                                                       
CONECT   17   11   25                                                       
CONECT   18   12   25                                                       
CONECT   19   20   23                                                       
CONECT   20   19   26                                                       
CONECT   21   24   36                                                       
CONECT   22    2   27   32                                                  
CONECT   23   13   14   19                                                  
CONECT   24   15   16   21                                                  
CONECT   25   17   18   29                                                  
CONECT   26   20   27   28                                                  
CONECT   27   22   26   30                                                  
CONECT   28   26   29   31                                                  
CONECT   29   25   28   32                                                  
CONECT   30   27   33   35                                                  
CONECT   31   28   34   36                                                  
CONECT   32   22   29                                                       
CONECT   33   30                                                            
CONECT   34   31                                                            
CONECT   35    3   30                                                       
CONECT   36   21   31                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0037510
HETATM    1  C1  UNL     1       4.248  -3.115  -3.627  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.069  -4.071  -2.502  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.456  -3.484  -1.345  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.241  -2.921  -1.339  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.550  -2.873  -2.379  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.632  -2.320  -0.113  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.286  -2.328   1.022  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.649  -2.960   1.019  1.00  0.00           C  
HETATM    9  N1  UNL     1       1.762  -1.781   2.220  1.00  0.00           N  
HETATM   10  C7  UNL     1       0.437  -1.195   2.140  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.067  -0.541   3.360  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.252   0.800   3.392  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.741   1.354   4.563  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.040   0.610   5.673  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.850  -0.747   5.634  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.361  -1.317   4.469  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.225  -1.176   1.036  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.588  -0.591   0.935  1.00  0.00           C  
HETATM   19  O3  UNL     1      -2.176  -0.579  -0.201  1.00  0.00           O  
HETATM   20  O4  UNL     1      -2.228  -0.071   2.030  1.00  0.00           O  
HETATM   21  C16 UNL     1      -3.520   0.489   1.990  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.645   1.652   1.099  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.525   2.236   0.571  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.659   3.341  -0.276  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.908   3.827  -0.569  1.00  0.00           C  
HETATM   26  C21 UNL     1      -5.020   3.238  -0.038  1.00  0.00           C  
HETATM   27  C22 UNL     1      -4.892   2.147   0.799  1.00  0.00           C  
HETATM   28  C23 UNL     1       0.300  -1.724  -0.213  1.00  0.00           C  
HETATM   29  C24 UNL     1       0.348  -0.610  -1.229  1.00  0.00           C  
HETATM   30  C25 UNL     1       0.386   0.294  -2.024  1.00  0.00           C  
HETATM   31  C26 UNL     1       0.422   1.386  -2.954  1.00  0.00           C  
HETATM   32  C27 UNL     1      -0.224   1.212  -4.158  1.00  0.00           C  
HETATM   33  C28 UNL     1      -0.197   2.263  -5.066  1.00  0.00           C  
HETATM   34  C29 UNL     1       0.442   3.452  -4.810  1.00  0.00           C  
HETATM   35  C30 UNL     1       1.086   3.618  -3.602  1.00  0.00           C  
HETATM   36  C31 UNL     1       1.062   2.581  -2.700  1.00  0.00           C  
HETATM   37  H1  UNL     1       3.850  -3.563  -4.556  1.00  0.00           H  
HETATM   38  H2  UNL     1       3.715  -2.156  -3.382  1.00  0.00           H  
HETATM   39  H3  UNL     1       5.321  -2.811  -3.775  1.00  0.00           H  
HETATM   40  H4  UNL     1       3.478  -4.935  -2.835  1.00  0.00           H  
HETATM   41  H5  UNL     1       5.069  -4.476  -2.172  1.00  0.00           H  
HETATM   42  H6  UNL     1       4.341  -2.357   0.409  1.00  0.00           H  
HETATM   43  H7  UNL     1       3.630  -4.029   0.843  1.00  0.00           H  
HETATM   44  H8  UNL     1       4.038  -2.835   2.080  1.00  0.00           H  
HETATM   45  H9  UNL     1       2.286  -1.789   3.119  1.00  0.00           H  
HETATM   46  H10 UNL     1      -0.013   1.395   2.537  1.00  0.00           H  
HETATM   47  H11 UNL     1      -0.889   2.432   4.585  1.00  0.00           H  
HETATM   48  H12 UNL     1      -1.422   1.120   6.559  1.00  0.00           H  
HETATM   49  H13 UNL     1      -1.084  -1.363   6.512  1.00  0.00           H  
HETATM   50  H14 UNL     1      -0.211  -2.385   4.435  1.00  0.00           H  
HETATM   51  H15 UNL     1      -4.263  -0.303   1.689  1.00  0.00           H  
HETATM   52  H16 UNL     1      -3.787   0.751   3.044  1.00  0.00           H  
HETATM   53  H17 UNL     1      -1.549   1.883   0.783  1.00  0.00           H  
HETATM   54  H18 UNL     1      -1.780   3.791  -0.684  1.00  0.00           H  
HETATM   55  H19 UNL     1      -4.030   4.690  -1.230  1.00  0.00           H  
HETATM   56  H20 UNL     1      -5.998   3.621  -0.270  1.00  0.00           H  
HETATM   57  H21 UNL     1      -5.745   1.660   1.233  1.00  0.00           H  
HETATM   58  H22 UNL     1      -0.436  -2.437  -0.693  1.00  0.00           H  
HETATM   59  H23 UNL     1      -0.746   0.281  -4.404  1.00  0.00           H  
HETATM   60  H24 UNL     1      -0.690   2.170  -6.022  1.00  0.00           H  
HETATM   61  H25 UNL     1       0.473   4.273  -5.500  1.00  0.00           H  
HETATM   62  H26 UNL     1       1.607   4.553  -3.363  1.00  0.00           H  
HETATM   63  H27 UNL     1       1.576   2.725  -1.749  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   40   41
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   28
CONECT    7    8    9
CONECT    8   42   43   44
CONECT    9   10   45
CONECT   10   11   17   17
CONECT   11   12   12   16
CONECT   12   13   46
CONECT   13   14   14   47
CONECT   14   15   48
CONECT   15   16   16   49
CONECT   16   50
CONECT   17   18   28
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   51   52
CONECT   22   23   23   27
CONECT   23   24   53
CONECT   24   25   25   54
CONECT   25   26   55
CONECT   26   27   27   56
CONECT   27   57
CONECT   28   29   58
CONECT   29   30   30   30
CONECT   30   31
CONECT   31   32   32   36
CONECT   32   33   59
CONECT   33   34   34   60
CONECT   34   35   61
CONECT   35   36   36   62
CONECT   36   63
END

HMDB0037510
     RDKit          3D
Furcelleran
 63 66  0  0  0  0  0  0  0  0999 V2000
    4.2479   -3.1148   -3.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0692   -4.0714   -2.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564   -3.4844   -1.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409   -2.9212   -1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499   -2.8734   -2.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321   -2.3200   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865   -2.3281    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493   -2.9597    1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624   -1.7809    2.2199 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4373   -1.1954    2.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671   -0.5407    3.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518    0.7997    3.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7409    1.3537    4.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405    0.6100    5.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8503   -0.7474    5.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614   -1.3166    4.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -1.1760    1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -0.5911    0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758   -0.5795   -0.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284   -0.0709    2.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5204    0.4889    1.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447    1.6517    1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252    2.2361    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6589    3.3412   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9075    3.8269   -0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0196    3.2378   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8919    2.1468    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998   -1.7237   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476   -0.6101   -1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865    0.2941   -2.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4216    1.3856   -2.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243    1.2124   -4.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969    2.2630   -5.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422    3.4524   -4.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864    3.6183   -3.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623    2.5808   -2.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8502   -3.5626   -4.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149   -2.1555   -3.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211   -2.8108   -3.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784   -4.9351   -2.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0689   -4.4761   -2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405   -2.3569    0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298   -4.0287    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0380   -2.8355    2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856   -1.7894    3.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    1.3954    2.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888    2.4321    4.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4222    1.1198    6.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837   -1.3633    6.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105   -2.3853    4.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2631   -0.3027    1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7873    0.7512    3.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490    1.8827    0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7802    3.7905   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0296    4.6901   -1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9975    3.6215   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7452    1.6596    1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357   -2.4366   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463    0.2808   -4.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904    2.1700   -6.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729    4.2730   -5.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6068    4.5531   -3.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755    2.7248   -1.7489 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 29 30  3  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 28  6  1  0
 36 31  1  0
 16 11  1  0
 27 22  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 21 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 32 59  1  0
 33 60  1  0
 34 61  1  0
 35 62  1  0
 36 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Burtonitte 44	HMDB
Danish agar	HMDB
Furcelleran gum	HMDB
3-Benzyl 5-ethyl 6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylic acid	Generator

Chemical Formula

C₃₁H₂₇NO₄

Average Molecular Weight

477.5504

Monoisotopic Molecular Weight

477.194008357

IUPAC Name

3-benzyl 5-ethyl 6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate

Traditional Name

3-benzyl 5-ethyl 6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate

CAS Registry Number

9000-21-9

SMILES

CCOC(=O)C1=C(C)NC(C2=CC=CC=C2)=C(C1C#CC1=CC=CC=C1)C(=O)OCC1=CC=CC=C1

InChI Identifier

InChI=1S/C31H27NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18,26,32H,3,21H2,1-2H3

InChI Key

SNVFDPHQAOXWJZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid esters

Direct Parent

Cinnamic acid esters

Alternative Parents

Substituents

Cinnamic acid ester
Benzyloxycarbonyl
Dihydropyridinecarboxylic acid derivative
Dihydropyridine
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Hydropyridine
Benzenoid
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Amino acid or derivatives
Carboxylic acid ester
Azacycle
Enamine
Secondary aliphatic amine
Carboxylic acid derivative
Secondary amine
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037510)
Cell membrane (HMDB: HMDB0037510)

Source

Exogenous

Exogenous (HMDB: HMDB0037510)

Food

Food (HMDB: HMDB0037510)

Endogenous

Plant

Plant (HMDB: HMDB0037510)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037510)

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	0.0018 g/L	ALOGPS
logP	5.96	ALOGPS
logP	5.8	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.63 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	139.7 m³·mol⁻¹	ChemAxon
Polarizability	52.65 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	212.704	31661259
DarkChem	[M-H]-	206.585	31661259
DeepCCS	[M+H]+	208.31	30932474
DeepCCS	[M-H]-	205.915	30932474
DeepCCS	[M-2H]-	238.798	30932474
DeepCCS	[M+Na]+	214.223	30932474
AllCCS	[M+H]+	219.8	32859911
AllCCS	[M+H-H2O]+	217.4	32859911
AllCCS	[M+NH4]+	222.0	32859911
AllCCS	[M+Na]+	222.6	32859911
AllCCS	[M-H]-	214.4	32859911
AllCCS	[M+Na-2H]-	214.7	32859911
AllCCS	[M+HCOO]-	215.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.71 minutes	32390414
Predicted by Siyang on May 30, 2022	19.9833 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.97 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3636.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	464.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	252.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	217.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	202.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	765.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	836.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	81.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1793.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	763.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1962.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	516.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	525.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	204.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	195.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Furcelleran	CCOC(=O)C1=C(C)NC(C2=CC=CC=C2)=C(C1C#CC1=CC=CC=C1)C(=O)OCC1=CC=CC=C1	5425.2	Standard polar	33892256
Furcelleran	CCOC(=O)C1=C(C)NC(C2=CC=CC=C2)=C(C1C#CC1=CC=CC=C1)C(=O)OCC1=CC=CC=C1	3602.5	Standard non polar	33892256
Furcelleran	CCOC(=O)C1=C(C)NC(C2=CC=CC=C2)=C(C1C#CC1=CC=CC=C1)C(=O)OCC1=CC=CC=C1	3850.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Furcelleran,1TMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C)C(C2=CC=CC=C2)=C(C(=O)OCC2=CC=CC=C2)C1C#CC1=CC=CC=C1	3574.8	Semi standard non polar	33892256
Furcelleran,1TMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C)C(C2=CC=CC=C2)=C(C(=O)OCC2=CC=CC=C2)C1C#CC1=CC=CC=C1	3303.7	Standard non polar	33892256
Furcelleran,1TBDMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)=C(C(=O)OCC2=CC=CC=C2)C1C#CC1=CC=CC=C1	3835.5	Semi standard non polar	33892256
Furcelleran,1TBDMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)=C(C(=O)OCC2=CC=CC=C2)C1C#CC1=CC=CC=C1	3491.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Furcelleran GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ffx-7109800000-f8b9b1fc48616564a997	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Furcelleran 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 - Furcelleran 10V, Positive-QTOF	splash10-004i-0004900000-242a4e63247ae0e1d80f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furcelleran 20V, Positive-QTOF	splash10-0006-8698400000-51987e75dec257e69614	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furcelleran 40V, Positive-QTOF	splash10-0005-3191000000-4dd958fbe32907a2d501	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furcelleran 10V, Negative-QTOF	splash10-004i-0013900000-95d764952e9c19f3239b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furcelleran 20V, Negative-QTOF	splash10-0f9g-1049600000-7c35b548585cc3ef2767	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furcelleran 40V, Negative-QTOF	splash10-02i2-4097000000-4b1f916a07d6c1e9d521	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furcelleran 10V, Positive-QTOF	splash10-001i-0002900000-cf837989baf73f79ba28	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furcelleran 20V, Positive-QTOF	splash10-005c-3126900000-3f7c2610840671ffa53a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furcelleran 40V, Positive-QTOF	splash10-014l-6932100000-ee5eae2a82ea8cf0d122	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furcelleran 10V, Negative-QTOF	splash10-004i-0003900000-3480c6bd364437bce488	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furcelleran 20V, Negative-QTOF	splash10-0036-6015900000-065868d853c53a51bf7d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furcelleran 40V, Negative-QTOF	splash10-03di-1029100000-f076306c2decc11b2a91	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

FDB016588

KNApSAcK ID

Not Available

Chemspider ID

348847

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

393594

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.. .

Enzymes

Enzyme Details

1. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

Furcelleran → Benzyl alcohol	details

Showing metabocard for Furcelleran (HMDB0037510)

MOL for HMDB0037510 (Furcelleran)

3D MOL for HMDB0037510 (Furcelleran)

3D SDF for HMDB0037510 (Furcelleran)

3D-SDF for HMDB0037510 (Furcelleran)

PDB for HMDB0037510 (Furcelleran)

3D PDB for HMDB0037510 (Furcelleran)

SMILES for HMDB0037510 (Furcelleran)

INCHI for HMDB0037510 (Furcelleran)

Structure for HMDB0037510 (Furcelleran)

3D Structure for HMDB0037510 (Furcelleran)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions