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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:48:48 UTC

Update Date

2022-03-07 02:53:57 UTC

HMDB ID

HMDB0034038

Secondary Accession Numbers

HMDB34038

Metabolite Identification

Common Name

Palmidin A

Description

Palmidin A belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. Palmidin A has been detected, but not quantified in, green vegetables. This could make palmidin a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Palmidin A.

Structure

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


  Mrv0541 05061307312D          

 38 43  0  0  0  0            999 V2000
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    5.7158    0.0000    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
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    2.8579    3.3000    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
 12  1  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  3  1  0  0  0  0
 16  5  1  0  0  0  0
 17  7  1  0  0  0  0
 18  9  1  0  0  0  0
 19  4  2  0  0  0  0
 20  6  2  0  0  0  0
 21  8  2  0  0  0  0
 22 10  2  0  0  0  0
 23 15  1  0  0  0  0
 23 17  1  0  0  0  0
 24 16  1  0  0  0  0
 24 18  1  0  0  0  0
 24 23  1  0  0  0  0
 25 15  2  0  0  0  0
 25 19  1  0  0  0  0
 26 16  2  0  0  0  0
 26 20  1  0  0  0  0
 27 17  2  0  0  0  0
 27 21  1  0  0  0  0
 28 18  2  0  0  0  0
 28 22  1  0  0  0  0
 29 25  1  0  0  0  0
 29 27  1  0  0  0  0
 30 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31 11  1  0  0  0  0
 32 14  1  0  0  0  0
 33 19  1  0  0  0  0
 34 20  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 29  2  0  0  0  0
 38 30  2  0  0  0  0
M  END

HMDB0034038
     RDKit          3D
Palmidin A
 60 65  0  0  0  0  0  0  0  0999 V2000
   -0.3558    4.1891   -1.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869    3.0070   -0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251    2.9471   -1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2887    1.8304   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191    1.8132   -1.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461    0.7678   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006    0.8048    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    1.9495   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036   -0.2847    0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488   -0.7672    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359   -1.0985   -1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -1.9108   -1.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287   -2.2014   -3.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6764   -4.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599   -0.8557   -3.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111   -0.3131   -4.6025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405   -0.5966   -2.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224    0.2232   -1.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438    0.6743   -2.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080    0.4793   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417    1.1894   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7015    1.7304   -1.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361    1.3717    1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    0.8536    2.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    1.0649    3.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137    1.7858    3.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127    0.1662    1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8556   -0.0535    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203   -1.3424    1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776   -2.3698    2.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6054   -3.4070    2.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695   -4.4026    3.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467   -3.4793    2.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669   -2.4734    1.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9036   -2.6153    1.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779   -1.4315    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4403   -0.3683    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6561   -0.4217    0.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807    3.9926   -2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3006    4.4659   -0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500    5.0436   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490    3.7395   -1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3909    1.2810   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237    1.9753   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385    0.1992    1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181   -1.7940    0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438   -2.3351   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577   -2.8443   -3.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581   -1.8891   -5.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8050   -0.4813   -5.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038    1.7373   -2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134    1.9212    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472    0.0879    4.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8176    1.6669    4.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6065    2.7455    3.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -0.2469    2.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551   -2.3460    2.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867   -5.2267    2.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5193   -4.2982    2.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6221   -2.1725    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  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  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
  9 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
  8  2  1  0
 28 10  1  0
 36 29  1  0
 37  6  1  0
 17 11  1  0
 28 20  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  5 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  0
 16 50  1  0
 22 51  1  0
 23 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 30 57  1  0
 32 58  1  0
 33 59  1  0
 35 60  1  0
M  END


  Mrv0541 05061307312D          

 38 43  0  0  0  0            999 V2000
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    5.7158    0.0000    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
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    2.8579    3.3000    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
 12  1  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  3  1  0  0  0  0
 16  5  1  0  0  0  0
 17  7  1  0  0  0  0
 18  9  1  0  0  0  0
 19  4  2  0  0  0  0
 20  6  2  0  0  0  0
 21  8  2  0  0  0  0
 22 10  2  0  0  0  0
 23 15  1  0  0  0  0
 23 17  1  0  0  0  0
 24 16  1  0  0  0  0
 24 18  1  0  0  0  0
 24 23  1  0  0  0  0
 25 15  2  0  0  0  0
 25 19  1  0  0  0  0
 26 16  2  0  0  0  0
 26 20  1  0  0  0  0
 27 17  2  0  0  0  0
 27 21  1  0  0  0  0
 28 18  2  0  0  0  0
 28 22  1  0  0  0  0
 29 25  1  0  0  0  0
 29 27  1  0  0  0  0
 30 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31 11  1  0  0  0  0
 32 14  1  0  0  0  0
 33 19  1  0  0  0  0
 34 20  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 29  2  0  0  0  0
 38 30  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034038

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(O)C=C1O)C2C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C30H22O8/c1-12-5-16-24(18-9-14(32)10-22(36)28(18)30(38)26(16)20(34)6-12)23-15-3-2-4-19(33)25(15)29(37)27-17(23)7-13(11-31)8-21(27)35/h2-10,23-24,31-36H,11H2,1H3

> <INCHI_KEY>
DJTVMANCSQLMCX-UHFFFAOYSA-N

> <FORMULA>
C30H22O8

> <MOLECULAR_WEIGHT>
510.4909

> <EXACT_MASS>
510.13146768

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
50.410552525365986

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl]-1,3,8-trihydroxy-6-methyl-9,10-dihydroanthracen-9-one

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
7.151714102333333

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.382932867547364

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.913374601153204

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8721607271481586

> <JCHEM_POLAR_SURFACE_AREA>
155.52

> <JCHEM_REFRACTIVITY>
140.48

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034038
     RDKit          3D
Palmidin A
 60 65  0  0  0  0  0  0  0  0999 V2000
   -0.3558    4.1891   -1.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869    3.0070   -0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251    2.9471   -1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2887    1.8304   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191    1.8132   -1.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461    0.7678   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006    0.8048    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    1.9495   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036   -0.2847    0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488   -0.7672    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359   -1.0985   -1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -1.9108   -1.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287   -2.2014   -3.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6764   -4.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599   -0.8557   -3.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111   -0.3131   -4.6025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405   -0.5966   -2.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224    0.2232   -1.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438    0.6743   -2.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080    0.4793   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417    1.1894   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7015    1.7304   -1.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361    1.3717    1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    0.8536    2.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    1.0649    3.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137    1.7858    3.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127    0.1662    1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8556   -0.0535    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203   -1.3424    1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776   -2.3698    2.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6054   -3.4070    2.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695   -4.4026    3.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467   -3.4793    2.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669   -2.4734    1.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9036   -2.6153    1.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779   -1.4315    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4403   -0.3683    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6561   -0.4217    0.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807    3.9926   -2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3006    4.4659   -0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500    5.0436   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490    3.7395   -1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3909    1.2810   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237    1.9753   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385    0.1992    1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181   -1.7940    0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438   -2.3351   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577   -2.8443   -3.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581   -1.8891   -5.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8050   -0.4813   -5.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038    1.7373   -2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134    1.9212    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472    0.0879    4.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8176    1.6669    4.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6065    2.7455    3.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -0.2469    2.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551   -2.3460    2.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867   -5.2267    2.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5193   -4.2982    2.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6221   -2.1725    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  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  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
  9 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
  8  2  1  0
 28 10  1  0
 36 29  1  0
 37  6  1  0
 17 11  1  0
 28 20  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  5 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  0
 16 50  1  0
 22 51  1  0
 23 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 30 57  1  0
 32 58  1  0
 33 59  1  0
 35 60  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      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   0.000   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      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2    3    4                                                       
CONECT    3    2   15                                                       
CONECT    4    2   19                                                       
CONECT    5   12   16                                                       
CONECT    6   12   20                                                       
CONECT    7   13   17                                                       
CONECT    8   13   21                                                       
CONECT    9   14   18                                                       
CONECT   10   14   22                                                       
CONECT   11   13   31                                                       
CONECT   12    1    5    6                                                  
CONECT   13    7    8   11                                                  
CONECT   14    9   10   32                                                  
CONECT   15    3   23   25                                                  
CONECT   16    5   24   26                                                  
CONECT   17    7   23   27                                                  
CONECT   18    9   24   28                                                  
CONECT   19    4   25   33                                                  
CONECT   20    6   26   34                                                  
CONECT   21    8   27   35                                                  
CONECT   22   10   28   36                                                  
CONECT   23   15   17   24                                                  
CONECT   24   16   18   23                                                  
CONECT   25   15   19   29                                                  
CONECT   26   16   20   30                                                  
CONECT   27   17   21   29                                                  
CONECT   28   18   22   30                                                  
CONECT   29   25   27   37                                                  
CONECT   30   26   28   38                                                  
CONECT   31   11                                                            
CONECT   32   14                                                            
CONECT   33   19                                                            
CONECT   34   20                                                            
CONECT   35   21                                                            
CONECT   36   22                                                            
CONECT   37   29                                                            
CONECT   38   30                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

COMPND    HMDB0034038
HETATM    1  C1  UNL     1      -0.356   4.189  -1.323  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.187   3.007  -0.913  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.525   2.947  -1.167  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.289   1.830  -0.774  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.619   1.813  -1.048  1.00  0.00           O  
HETATM    6  C5  UNL     1      -2.646   0.768  -0.110  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.301   0.805   0.154  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.619   1.950  -0.268  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.604  -0.285   0.798  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.649  -0.767   0.072  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.436  -1.098  -1.311  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.602  -1.911  -1.762  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.829  -2.201  -3.083  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.000  -1.676  -4.046  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.060  -0.856  -3.654  1.00  0.00           C  
HETATM   16  O2  UNL     1       1.911  -0.313  -4.602  1.00  0.00           O  
HETATM   17  C15 UNL     1       1.241  -0.597  -2.297  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.422   0.223  -1.950  1.00  0.00           C  
HETATM   19  O3  UNL     1       3.144   0.674  -2.860  1.00  0.00           O  
HETATM   20  C17 UNL     1       2.708   0.479  -0.550  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.842   1.189  -0.203  1.00  0.00           C  
HETATM   22  O4  UNL     1       4.701   1.730  -1.098  1.00  0.00           O  
HETATM   23  C19 UNL     1       4.136   1.372   1.180  1.00  0.00           C  
HETATM   24  C20 UNL     1       3.312   0.854   2.131  1.00  0.00           C  
HETATM   25  C21 UNL     1       3.656   1.065   3.587  1.00  0.00           C  
HETATM   26  O5  UNL     1       4.814   1.786   3.727  1.00  0.00           O  
HETATM   27  C22 UNL     1       2.213   0.166   1.739  1.00  0.00           C  
HETATM   28  C23 UNL     1       1.856  -0.053   0.390  1.00  0.00           C  
HETATM   29  C24 UNL     1      -1.420  -1.342   1.337  1.00  0.00           C  
HETATM   30  C25 UNL     1      -0.878  -2.370   2.108  1.00  0.00           C  
HETATM   31  C26 UNL     1      -1.605  -3.407   2.612  1.00  0.00           C  
HETATM   32  O6  UNL     1      -0.969  -4.403   3.383  1.00  0.00           O  
HETATM   33  C27 UNL     1      -2.947  -3.479   2.369  1.00  0.00           C  
HETATM   34  C28 UNL     1      -3.567  -2.473   1.597  1.00  0.00           C  
HETATM   35  O7  UNL     1      -4.904  -2.615   1.399  1.00  0.00           O  
HETATM   36  C29 UNL     1      -2.778  -1.432   1.104  1.00  0.00           C  
HETATM   37  C30 UNL     1      -3.440  -0.368   0.363  1.00  0.00           C  
HETATM   38  O8  UNL     1      -4.656  -0.422   0.133  1.00  0.00           O  
HETATM   39  H1  UNL     1       0.181   3.993  -2.271  1.00  0.00           H  
HETATM   40  H2  UNL     1       0.301   4.466  -0.497  1.00  0.00           H  
HETATM   41  H3  UNL     1      -1.050   5.044  -1.541  1.00  0.00           H  
HETATM   42  H4  UNL     1      -3.049   3.739  -1.672  1.00  0.00           H  
HETATM   43  H5  UNL     1      -5.391   1.281  -0.949  1.00  0.00           H  
HETATM   44  H6  UNL     1       0.424   1.975  -0.043  1.00  0.00           H  
HETATM   45  H7  UNL     1      -0.139   0.199   1.741  1.00  0.00           H  
HETATM   46  H8  UNL     1       0.818  -1.794   0.584  1.00  0.00           H  
HETATM   47  H9  UNL     1      -1.244  -2.335  -1.038  1.00  0.00           H  
HETATM   48  H10 UNL     1      -1.658  -2.844  -3.388  1.00  0.00           H  
HETATM   49  H11 UNL     1      -0.158  -1.889  -5.084  1.00  0.00           H  
HETATM   50  H12 UNL     1       1.805  -0.481  -5.573  1.00  0.00           H  
HETATM   51  H13 UNL     1       4.704   1.737  -2.049  1.00  0.00           H  
HETATM   52  H14 UNL     1       5.013   1.921   1.450  1.00  0.00           H  
HETATM   53  H15 UNL     1       3.647   0.088   4.085  1.00  0.00           H  
HETATM   54  H16 UNL     1       2.818   1.667   4.033  1.00  0.00           H  
HETATM   55  H17 UNL     1       4.606   2.745   3.592  1.00  0.00           H  
HETATM   56  H18 UNL     1       1.584  -0.247   2.501  1.00  0.00           H  
HETATM   57  H19 UNL     1       0.155  -2.346   2.331  1.00  0.00           H  
HETATM   58  H20 UNL     1      -0.587  -5.227   2.900  1.00  0.00           H  
HETATM   59  H21 UNL     1      -3.519  -4.298   2.766  1.00  0.00           H  
HETATM   60  H22 UNL     1      -5.622  -2.172   0.961  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    3    8
CONECT    3    4   42
CONECT    4    5    6    6
CONECT    5   43
CONECT    6    7   37
CONECT    7    8    8    9
CONECT    8   44
CONECT    9   10   29   45
CONECT   10   11   28   46
CONECT   11   12   12   17
CONECT   12   13   47
CONECT   13   14   14   48
CONECT   14   15   49
CONECT   15   16   17   17
CONECT   16   50
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21   21   28
CONECT   21   22   23
CONECT   22   51
CONECT   23   24   24   52
CONECT   24   25   27
CONECT   25   26   53   54
CONECT   26   55
CONECT   27   28   28   56
CONECT   29   30   30   36
CONECT   30   31   57
CONECT   31   32   33   33
CONECT   32   58
CONECT   33   34   59
CONECT   34   35   36   36
CONECT   35   60
CONECT   36   37
CONECT   37   38   38
END

HMDB0034038
     RDKit          3D
Palmidin A
 60 65  0  0  0  0  0  0  0  0999 V2000
   -0.3558    4.1891   -1.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869    3.0070   -0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251    2.9471   -1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2887    1.8304   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191    1.8132   -1.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461    0.7678   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006    0.8048    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    1.9495   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036   -0.2847    0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488   -0.7672    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359   -1.0985   -1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -1.9108   -1.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287   -2.2014   -3.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6764   -4.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599   -0.8557   -3.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111   -0.3131   -4.6025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405   -0.5966   -2.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224    0.2232   -1.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438    0.6743   -2.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080    0.4793   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417    1.1894   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7015    1.7304   -1.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361    1.3717    1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    0.8536    2.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    1.0649    3.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137    1.7858    3.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127    0.1662    1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8556   -0.0535    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203   -1.3424    1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776   -2.3698    2.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6054   -3.4070    2.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695   -4.4026    3.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467   -3.4793    2.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669   -2.4734    1.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9036   -2.6153    1.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779   -1.4315    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4403   -0.3683    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6561   -0.4217    0.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807    3.9926   -2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3006    4.4659   -0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500    5.0436   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490    3.7395   -1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3909    1.2810   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237    1.9753   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385    0.1992    1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181   -1.7940    0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438   -2.3351   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577   -2.8443   -3.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581   -1.8891   -5.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8050   -0.4813   -5.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038    1.7373   -2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134    1.9212    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472    0.0879    4.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8176    1.6669    4.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6065    2.7455    3.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -0.2469    2.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551   -2.3460    2.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867   -5.2267    2.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5193   -4.2982    2.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6221   -2.1725    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  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  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
  9 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
  8  2  1  0
 28 10  1  0
 36 29  1  0
 37  6  1  0
 17 11  1  0
 28 20  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  5 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  0
 16 50  1  0
 22 51  1  0
 23 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 30 57  1  0
 32 58  1  0
 33 59  1  0
 35 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Aloeemodin-emodin bianthrone	HMDB

Chemical Formula

C₃₀H₂₂O₈

Average Molecular Weight

510.4909

Monoisotopic Molecular Weight

510.13146768

IUPAC Name

10-[4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl]-1,3,8-trihydroxy-6-methyl-9,10-dihydroanthracen-9-one

Traditional Name

10-[4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one

CAS Registry Number

17062-55-4

SMILES

CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(O)C=C1O)C2C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O

InChI Identifier

InChI=1S/C30H22O8/c1-12-5-16-24(18-9-14(32)10-22(36)28(18)30(38)26(16)20(34)6-12)23-15-3-2-4-19(33)25(15)29(37)27-17(23)7-13(11-31)8-21(27)35/h2-10,23-24,31-36H,11H2,1H3

InChI Key

DJTVMANCSQLMCX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Not Available

Direct Parent

Anthracenes

Alternative Parents

Substituents

Anthracene
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Vinylogous acid
Ketone
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organooxygen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034038)

Cellular substructure

Membrane (HMDB: HMDB0034038)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034038)

Source

Exogenous

Food

Food (HMDB: HMDB0034038)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0034038)

Not Available

Nutrient (HMDB: HMDB0034038)

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	0.00075 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	0.0048 g/L	ALOGPS
logP	3.73	ALOGPS
logP	7.15	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	7.91	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	155.52 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	140.48 m³·mol⁻¹	ChemAxon
Polarizability	50.41 Å³	ChemAxon
Number of Rings	6	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
DarkChem	[M+H]+	219.077	31661259
DarkChem	[M-H]-	212.139	31661259
DeepCCS	[M+H]+	211.578	30932474
DeepCCS	[M-H]-	209.398	30932474
DeepCCS	[M-2H]-	242.639	30932474
DeepCCS	[M+Na]+	217.491	30932474
AllCCS	[M+H]+	219.0	32859911
AllCCS	[M+H-H2O]+	217.1	32859911
AllCCS	[M+NH4]+	220.8	32859911
AllCCS	[M+Na]+	221.3	32859911
AllCCS	[M-H]-	215.4	32859911
AllCCS	[M+Na-2H]-	215.3	32859911
AllCCS	[M+HCOO]-	215.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Palmidin A	CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(O)C=C1O)C2C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O	5865.3	Standard polar	33892256
Palmidin A	CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(O)C=C1O)C2C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O	2963.5	Standard non polar	33892256
Palmidin A	CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(O)C=C1O)C2C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O	5119.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Palmidin A,1TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(CO)C=C43)C2=C1	4682.5	Semi standard non polar	33892256
Palmidin A,1TMS,isomer #2	CC1=CC(O)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(CO)C=C43)C2=C1	4736.7	Semi standard non polar	33892256
Palmidin A,1TMS,isomer #3	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(CO)C=C43)C2=C1	4686.5	Semi standard non polar	33892256
Palmidin A,1TMS,isomer #4	CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC(CO)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4734.9	Semi standard non polar	33892256
Palmidin A,1TMS,isomer #5	CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(CO[Si](C)(C)C)C=C43)C2=C1	4697.8	Semi standard non polar	33892256
Palmidin A,1TMS,isomer #6	CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO)C=C43)C2=C1	4675.2	Semi standard non polar	33892256
Palmidin A,2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC(CO)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4553.5	Semi standard non polar	33892256
Palmidin A,2TMS,isomer #10	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C(C3C4=CC(CO)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4556.2	Semi standard non polar	33892256
Palmidin A,2TMS,isomer #11	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO)C=C43)C2=C1	4505.6	Semi standard non polar	33892256
Palmidin A,2TMS,isomer #12	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(CO[Si](C)(C)C)C=C43)C2=C1	4515.8	Semi standard non polar	33892256
Palmidin A,2TMS,isomer #13	CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC(CO[Si](C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4555.4	Semi standard non polar	33892256
Palmidin A,2TMS,isomer #14	CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO)C=C43)C2=C1	4579.2	Semi standard non polar	33892256
Palmidin A,2TMS,isomer #15	CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C=C43)C2=C1	4515.2	Semi standard non polar	33892256
Palmidin A,2TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO)C=C43)C2=C1	4500.0	Semi standard non polar	33892256
Palmidin A,2TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(CO[Si](C)(C)C)C=C43)C2=C1	4513.2	Semi standard non polar	33892256
Palmidin A,2TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(CO)C=C43)C2=C1	4536.5	Semi standard non polar	33892256
Palmidin A,2TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(CO)C=C43)C2=C1	4534.2	Semi standard non polar	33892256
Palmidin A,2TMS,isomer #6	CC1=CC(O)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC(CO)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4576.1	Semi standard non polar	33892256
Palmidin A,2TMS,isomer #7	CC1=CC(O)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO)C=C43)C2=C1	4526.5	Semi standard non polar	33892256
Palmidin A,2TMS,isomer #8	CC1=CC(O)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(CO[Si](C)(C)C)C=C43)C2=C1	4539.6	Semi standard non polar	33892256
Palmidin A,2TMS,isomer #9	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(CO)C=C43)C2=C1	4519.9	Semi standard non polar	33892256
Palmidin A,3TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC(CO[Si](C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4413.2	Semi standard non polar	33892256
Palmidin A,3TMS,isomer #10	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(CO)C=C43)C2=C1	4413.6	Semi standard non polar	33892256
Palmidin A,3TMS,isomer #11	CC1=CC(O)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC(CO[Si](C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4443.5	Semi standard non polar	33892256
Palmidin A,3TMS,isomer #12	CC1=CC(O)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO)C=C43)C2=C1	4475.5	Semi standard non polar	33892256
Palmidin A,3TMS,isomer #13	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC(CO)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4431.9	Semi standard non polar	33892256
Palmidin A,3TMS,isomer #14	CC1=CC(O)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C=C43)C2=C1	4409.1	Semi standard non polar	33892256
Palmidin A,3TMS,isomer #15	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO)C=C43)C2=C1	4385.9	Semi standard non polar	33892256
Palmidin A,3TMS,isomer #16	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(CO[Si](C)(C)C)C=C43)C2=C1	4394.3	Semi standard non polar	33892256
Palmidin A,3TMS,isomer #17	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C(C3C4=CC(CO[Si](C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4415.4	Semi standard non polar	33892256
Palmidin A,3TMS,isomer #18	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO)C=C43)C2=C1	4440.7	Semi standard non polar	33892256
Palmidin A,3TMS,isomer #19	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C=C43)C2=C1	4379.9	Semi standard non polar	33892256
Palmidin A,3TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO)C=C43)C2=C1	4432.4	Semi standard non polar	33892256
Palmidin A,3TMS,isomer #20	CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C=C43)C2=C1	4447.7	Semi standard non polar	33892256
Palmidin A,3TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC(CO)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4445.1	Semi standard non polar	33892256
Palmidin A,3TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C(C3C4=CC(CO)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4435.8	Semi standard non polar	33892256
Palmidin A,3TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C=C43)C2=C1	4375.4	Semi standard non polar	33892256
Palmidin A,3TMS,isomer #6	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO)C=C43)C2=C1	4395.5	Semi standard non polar	33892256
Palmidin A,3TMS,isomer #7	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO)C=C43)C2=C1	4385.2	Semi standard non polar	33892256
Palmidin A,3TMS,isomer #8	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(CO[Si](C)(C)C)C=C43)C2=C1	4416.8	Semi standard non polar	33892256
Palmidin A,3TMS,isomer #9	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(CO[Si](C)(C)C)C=C43)C2=C1	4400.7	Semi standard non polar	33892256
Palmidin A,4TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C=C43)C2=C1	4320.1	Semi standard non polar	33892256
Palmidin A,4TMS,isomer #10	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(CO[Si](C)(C)C)C=C43)C2=C1	4320.2	Semi standard non polar	33892256
Palmidin A,4TMS,isomer #11	CC1=CC(O)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C=C43)C2=C1	4383.6	Semi standard non polar	33892256
Palmidin A,4TMS,isomer #12	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC(CO[Si](C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4343.4	Semi standard non polar	33892256
Palmidin A,4TMS,isomer #13	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO)C=C43)C2=C1	4353.6	Semi standard non polar	33892256
Palmidin A,4TMS,isomer #14	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C=C43)C2=C1	4298.1	Semi standard non polar	33892256
Palmidin A,4TMS,isomer #15	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C=C43)C2=C1	4330.9	Semi standard non polar	33892256
Palmidin A,4TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC(CO[Si](C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4355.2	Semi standard non polar	33892256
Palmidin A,4TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C(C3C4=CC(CO[Si](C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4316.4	Semi standard non polar	33892256
Palmidin A,4TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO)C=C43)C2=C1	4359.3	Semi standard non polar	33892256
Palmidin A,4TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO)C=C43)C2=C1	4321.2	Semi standard non polar	33892256
Palmidin A,4TMS,isomer #6	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC(CO)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4340.2	Semi standard non polar	33892256
Palmidin A,4TMS,isomer #7	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C=C43)C2=C1	4312.7	Semi standard non polar	33892256
Palmidin A,4TMS,isomer #8	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C=C43)C2=C1	4274.6	Semi standard non polar	33892256
Palmidin A,4TMS,isomer #9	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO)C=C43)C2=C1	4294.6	Semi standard non polar	33892256
Palmidin A,5TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C=C43)C2=C1	4300.5	Semi standard non polar	33892256
Palmidin A,5TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C=C43)C2=C1	4254.2	Semi standard non polar	33892256
Palmidin A,5TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC(CO[Si](C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4278.3	Semi standard non polar	33892256
Palmidin A,5TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO)C=C43)C2=C1	4299.1	Semi standard non polar	33892256
Palmidin A,5TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C=C43)C2=C1	4242.1	Semi standard non polar	33892256
Palmidin A,5TMS,isomer #6	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C=C43)C2=C1	4290.2	Semi standard non polar	33892256
Palmidin A,1TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(CO)C=C43)C2=C1	4885.8	Semi standard non polar	33892256
Palmidin A,1TBDMS,isomer #2	CC1=CC(O)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(CO)C=C43)C2=C1	4929.3	Semi standard non polar	33892256
Palmidin A,1TBDMS,isomer #3	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(CO)C=C43)C2=C1	4877.6	Semi standard non polar	33892256
Palmidin A,1TBDMS,isomer #4	CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC(CO)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C1	4950.1	Semi standard non polar	33892256
Palmidin A,1TBDMS,isomer #5	CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(CO[Si](C)(C)C(C)(C)C)C=C43)C2=C1	4895.9	Semi standard non polar	33892256
Palmidin A,1TBDMS,isomer #6	CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C43)C2=C1	4876.5	Semi standard non polar	33892256
Palmidin A,2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC(CO)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C1	5005.9	Semi standard non polar	33892256
Palmidin A,2TBDMS,isomer #10	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3C(C3C4=CC(CO)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C1	5004.1	Semi standard non polar	33892256
Palmidin A,2TBDMS,isomer #11	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C43)C2=C1	4921.3	Semi standard non polar	33892256
Palmidin A,2TBDMS,isomer #12	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(CO[Si](C)(C)C(C)(C)C)C=C43)C2=C1	4945.3	Semi standard non polar	33892256
Palmidin A,2TBDMS,isomer #13	CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC(CO[Si](C)(C)C(C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C1	5013.1	Semi standard non polar	33892256
Palmidin A,2TBDMS,isomer #14	CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C43)C2=C1	5042.3	Semi standard non polar	33892256
Palmidin A,2TBDMS,isomer #15	CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)C=C43)C2=C1	4944.6	Semi standard non polar	33892256
Palmidin A,2TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C43)C2=C1	4925.0	Semi standard non polar	33892256
Palmidin A,2TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(CO[Si](C)(C)C(C)(C)C)C=C43)C2=C1	4946.0	Semi standard non polar	33892256
Palmidin A,2TBDMS,isomer #4	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(CO)C=C43)C2=C1	4982.0	Semi standard non polar	33892256
Palmidin A,2TBDMS,isomer #5	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(CO)C=C43)C2=C1	4962.4	Semi standard non polar	33892256
Palmidin A,2TBDMS,isomer #6	CC1=CC(O)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3C(C3C4=CC(CO)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C1	5034.4	Semi standard non polar	33892256
Palmidin A,2TBDMS,isomer #7	CC1=CC(O)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C43)C2=C1	4972.7	Semi standard non polar	33892256
Palmidin A,2TBDMS,isomer #8	CC1=CC(O)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(CO[Si](C)(C)C(C)(C)C)C=C43)C2=C1	5000.2	Semi standard non polar	33892256
Palmidin A,2TBDMS,isomer #9	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(CO)C=C43)C2=C1	4967.1	Semi standard non polar	33892256
Palmidin A,3TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC(CO[Si](C)(C)C(C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C1	5019.9	Semi standard non polar	33892256
Palmidin A,3TBDMS,isomer #10	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(CO)C=C43)C2=C1	5014.5	Semi standard non polar	33892256
Palmidin A,3TBDMS,isomer #11	CC1=CC(O)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3C(C3C4=CC(CO[Si](C)(C)C(C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C1	5077.7	Semi standard non polar	33892256
Palmidin A,3TBDMS,isomer #12	CC1=CC(O)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3C(C3C4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C43)C2=C1	5092.7	Semi standard non polar	33892256
Palmidin A,3TBDMS,isomer #13	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3C(C3C4=CC(CO)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C1	5034.1	Semi standard non polar	33892256
Palmidin A,3TBDMS,isomer #14	CC1=CC(O)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)C=C43)C2=C1	5013.6	Semi standard non polar	33892256
Palmidin A,3TBDMS,isomer #15	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C43)C2=C1	4974.0	Semi standard non polar	33892256
Palmidin A,3TBDMS,isomer #16	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(CO[Si](C)(C)C(C)(C)C)C=C43)C2=C1	5001.6	Semi standard non polar	33892256
Palmidin A,3TBDMS,isomer #17	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3C(C3C4=CC(CO[Si](C)(C)C(C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C1	5023.6	Semi standard non polar	33892256
Palmidin A,3TBDMS,isomer #18	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C43)C2=C1	5042.1	Semi standard non polar	33892256
Palmidin A,3TBDMS,isomer #19	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)C=C43)C2=C1	4952.7	Semi standard non polar	33892256
Palmidin A,3TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C43)C2=C1	5039.6	Semi standard non polar	33892256
Palmidin A,3TBDMS,isomer #20	CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)C=C43)C2=C1	5063.2	Semi standard non polar	33892256
Palmidin A,3TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3C(C3C4=CC(CO)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C1	5048.2	Semi standard non polar	33892256
Palmidin A,3TBDMS,isomer #4	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3C(C3C4=CC(CO)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C1	5034.1	Semi standard non polar	33892256
Palmidin A,3TBDMS,isomer #5	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)C=C43)C2=C1	4949.4	Semi standard non polar	33892256
Palmidin A,3TBDMS,isomer #6	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C43)C2=C1	4988.5	Semi standard non polar	33892256
Palmidin A,3TBDMS,isomer #7	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C43)C2=C1	4955.4	Semi standard non polar	33892256
Palmidin A,3TBDMS,isomer #8	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(CO[Si](C)(C)C(C)(C)C)C=C43)C2=C1	5020.5	Semi standard non polar	33892256
Palmidin A,3TBDMS,isomer #9	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(CO[Si](C)(C)C(C)(C)C)C=C43)C2=C1	4992.0	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 - Palmidin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0560-0360900000-25f008f5a852f2e9ffe1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palmidin A GC-MS (2 TMS) - 70eV, Positive	splash10-002u-1102029000-ef9c903c5bc297292415	2017-10-06	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 - Palmidin A 10V, Positive-QTOF	splash10-01ox-0000950000-48341e1f2c417e543d1a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmidin A 20V, Positive-QTOF	splash10-0006-0351910000-e1762175e9600fb97610	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmidin A 40V, Positive-QTOF	splash10-0uxr-0592400000-db9a8b225ba601a5c4bd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmidin A 10V, Negative-QTOF	splash10-0a4i-0000490000-72019934abcadffe982f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmidin A 20V, Negative-QTOF	splash10-0a6u-0000940000-33f04913d6e5c36bb3fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmidin A 40V, Negative-QTOF	splash10-01tl-0024900000-f1b283d294474fa7707f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmidin A 10V, Positive-QTOF	splash10-03di-0000290000-7b0f1a9f5f041c18e015	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmidin A 20V, Positive-QTOF	splash10-03dl-0000590000-0d2d6a39fa16e017dee5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmidin A 40V, Positive-QTOF	splash10-05o0-0120900000-1b3d3dbd1d4e0f5dfe54	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmidin A 10V, Negative-QTOF	splash10-0a4i-0000090000-9fd146618bf7641bac7d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmidin A 20V, Negative-QTOF	splash10-0a4l-0000690000-02c2735f2041d5e324ea	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmidin A 40V, Negative-QTOF	splash10-01ox-0000910000-4615cf861d08b2a93bd3	2021-09-24	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

FDB012280

KNApSAcK ID

C00054856

Chemspider ID

4478485

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5320384

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1839991

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 Palmidin A (HMDB0034038)

MOL for HMDB0034038 (Palmidin A)

3D MOL for HMDB0034038 (Palmidin A)

3D SDF for HMDB0034038 (Palmidin A)

3D-SDF for HMDB0034038 (Palmidin A)

PDB for HMDB0034038 (Palmidin A)

3D PDB for HMDB0034038 (Palmidin A)

SMILES for HMDB0034038 (Palmidin A)

INCHI for HMDB0034038 (Palmidin A)

Structure for HMDB0034038 (Palmidin A)

3D Structure for HMDB0034038 (Palmidin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra