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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:38:15 UTC

Update Date

2022-03-07 02:53:53 UTC

HMDB ID

HMDB0033864

Secondary Accession Numbers

HMDB33864

Metabolite Identification

Common Name

Palmidin C

Description

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

Structure

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

  Mrv0541 05061307242D          

 37 42  0  0  0  0            999 V2000
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    2.0625    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    3.3000    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
    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
    5.7158    2.4750    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
    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    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
    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    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
    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    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
    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
    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    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
    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
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
 12  1  1  0  0  0  0
 12  6  2  0  0  0  0
 12  8  1  0  0  0  0
 13  2  1  0  0  0  0
 13  7  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15  4  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18 10  1  0  0  0  0
 19  5  2  0  0  0  0
 20  8  2  0  0  0  0
 21  9  2  0  0  0  0
 22 11  2  0  0  0  0
 23 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  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 26  1  0  0  0  0
 30 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 14  1  0  0  0  0
 32 19  1  0  0  0  0
 33 20  1  0  0  0  0
 34 21  1  0  0  0  0
 35 22  1  0  0  0  0
 36 29  2  0  0  0  0
 37 30  2  0  0  0  0
M  END

HMDB0033864
     RDKit          3D
Palmidin C
 59 64  0  0  0  0  0  0  0  0999 V2000
   -3.5572   -1.2474   -3.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083   -1.1580   -2.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545   -1.9868   -1.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458   -1.9219    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2407   -2.7838    0.8086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973   -1.0208    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9265   -0.1692   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594   -0.2651   -1.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985    0.7892   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930    0.5723   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918   -0.5796   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688   -1.8794   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765   -2.9932    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263   -4.3536    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7006   -2.8746    0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676   -1.6267    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094   -1.4529    0.6246 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176   -0.4917   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2253    0.7705   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4480    0.8562    0.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649    1.9090   -0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710    3.1069   -0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165    3.1632   -0.5376 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520    4.2149   -1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    4.1015   -1.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766    5.2114   -2.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498    2.9362   -1.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356    1.7941   -1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175    0.9283    1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    1.8860    1.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164    1.9986    3.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210    1.1698    4.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663    0.2123    3.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293   -0.6448    4.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602    0.0986    2.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3296   -0.9183    1.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -1.6353    2.7424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413   -1.1907   -4.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0259   -2.2105   -3.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531   -0.4218   -3.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6066   -2.6992   -1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2113   -2.9327    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191    0.3541   -2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791    1.7974   -0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092    0.3048   -1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411   -2.0206   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736   -5.0159    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7895   -4.8426   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -4.2841    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482   -3.7604    0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1889   -2.2146    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338    4.0067   -0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819    5.1494   -1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5485    5.3705   -3.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804    2.9070   -1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131    2.5503    1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919    2.7692    3.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1633    1.2656    5.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204   -0.5977    5.5565 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  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
  9 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  2  0
  8  2  1  0
 28 10  1  0
 35 29  1  0
 36  6  1  0
 18 11  1  0
 28 21  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  5 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 12 46  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 17 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 27 55  1  0
 30 56  1  0
 31 57  1  0
 32 58  1  0
 34 59  1  0
M  END

  Mrv0541 05061307242D          

 37 42  0  0  0  0            999 V2000
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    2.0625    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    3.3000    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
    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
    5.7158    2.4750    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
    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    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
    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    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
    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    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
    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
    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    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
    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
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
 12  1  1  0  0  0  0
 12  6  2  0  0  0  0
 12  8  1  0  0  0  0
 13  2  1  0  0  0  0
 13  7  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15  4  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18 10  1  0  0  0  0
 19  5  2  0  0  0  0
 20  8  2  0  0  0  0
 21  9  2  0  0  0  0
 22 11  2  0  0  0  0
 23 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  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 26  1  0  0  0  0
 30 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 14  1  0  0  0  0
 32 19  1  0  0  0  0
 33 20  1  0  0  0  0
 34 21  1  0  0  0  0
 35 22  1  0  0  0  0
 36 29  2  0  0  0  0
 37 30  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033864

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H22O7/c1-12-6-16-23(15-4-3-5-19(32)25(15)29(36)26(16)20(33)8-12)24-17-7-13(2)9-21(34)27(17)30(37)28-18(24)10-14(31)11-22(28)35/h3-11,23-24,31-35H,1-2H3

> <INCHI_KEY>
VUUFXTUVVIEIMH-UHFFFAOYSA-N

> <FORMULA>
C30H22O7

> <MOLECULAR_WEIGHT>
494.4915

> <EXACT_MASS>
494.136553058

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
49.578384305687834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
8.432485259

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.467180022267634

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9157839489214625

> <JCHEM_PKA_STRONGEST_BASIC>
-4.130026679618994

> <JCHEM_POLAR_SURFACE_AREA>
135.29

> <JCHEM_REFRACTIVITY>
138.7053

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033864
     RDKit          3D
Palmidin C
 59 64  0  0  0  0  0  0  0  0999 V2000
   -3.5572   -1.2474   -3.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083   -1.1580   -2.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545   -1.9868   -1.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458   -1.9219    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2407   -2.7838    0.8086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973   -1.0208    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9265   -0.1692   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594   -0.2651   -1.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985    0.7892   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930    0.5723   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918   -0.5796   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688   -1.8794   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765   -2.9932    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263   -4.3536    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7006   -2.8746    0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676   -1.6267    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094   -1.4529    0.6246 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176   -0.4917   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2253    0.7705   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4480    0.8562    0.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649    1.9090   -0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710    3.1069   -0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165    3.1632   -0.5376 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520    4.2149   -1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    4.1015   -1.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766    5.2114   -2.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498    2.9362   -1.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356    1.7941   -1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175    0.9283    1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    1.8860    1.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164    1.9986    3.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210    1.1698    4.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663    0.2123    3.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293   -0.6448    4.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602    0.0986    2.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3296   -0.9183    1.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -1.6353    2.7424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413   -1.1907   -4.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0259   -2.2105   -3.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531   -0.4218   -3.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6066   -2.6992   -1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2113   -2.9327    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191    0.3541   -2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791    1.7974   -0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092    0.3048   -1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411   -2.0206   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736   -5.0159    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7895   -4.8426   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -4.2841    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482   -3.7604    0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1889   -2.2146    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338    4.0067   -0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819    5.1494   -1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5485    5.3705   -3.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804    2.9070   -1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131    2.5503    1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919    2.7692    3.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1633    1.2656    5.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204   -0.5977    5.5565 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  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
  9 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  2  0
  8  2  1  0
 28 10  1  0
 35 29  1  0
 36  6  1  0
 18 11  1  0
 28 21  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  5 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 12 46  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 17 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 27 55  1  0
 30 56  1  0
 31 57  1  0
 32 58  1  0
 34 59  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   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   2.310   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      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   1.540   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   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   1.540   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   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336  -0.770   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   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002   0.000   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       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.336   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       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3    4    5                                                       
CONECT    4    3   15                                                       
CONECT    5    3   19                                                       
CONECT    6   12   16                                                       
CONECT    7   13   17                                                       
CONECT    8   12   20                                                       
CONECT    9   13   21                                                       
CONECT   10   14   18                                                       
CONECT   11   14   22                                                       
CONECT   12    1    6    8                                                  
CONECT   13    2    7    9                                                  
CONECT   14   10   11   31                                                  
CONECT   15    4   23   25                                                  
CONECT   16    6   23   26                                                  
CONECT   17    7   24   27                                                  
CONECT   18   10   24   28                                                  
CONECT   19    5   25   32                                                  
CONECT   20    8   26   33                                                  
CONECT   21    9   27   34                                                  
CONECT   22   11   28   35                                                  
CONECT   23   15   16   24                                                  
CONECT   24   17   18   23                                                  
CONECT   25   15   19   29                                                  
CONECT   26   16   20   29                                                  
CONECT   27   17   21   30                                                  
CONECT   28   18   22   30                                                  
CONECT   29   25   26   36                                                  
CONECT   30   27   28   37                                                  
CONECT   31   14                                                            
CONECT   32   19                                                            
CONECT   33   20                                                            
CONECT   34   21                                                            
CONECT   35   22                                                            
CONECT   36   29                                                            
CONECT   37   30                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

COMPND    HMDB0033864
HETATM    1  C1  UNL     1      -3.557  -1.247  -3.683  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.208  -1.158  -2.223  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.854  -1.987  -1.347  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.546  -1.922   0.028  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.241  -2.784   0.809  1.00  0.00           O  
HETATM    6  C5  UNL     1      -2.597  -1.021   0.451  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.926  -0.169  -0.430  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.259  -0.265  -1.761  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.899   0.789  -0.017  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.393   0.572  -0.771  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.192  -0.580  -0.426  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.669  -1.879  -0.364  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.377  -2.993   0.000  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.726  -4.354   0.039  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.701  -2.875   0.337  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.268  -1.627   0.292  1.00  0.00           C  
HETATM   17  O2  UNL     1       4.609  -1.453   0.625  1.00  0.00           O  
HETATM   18  C16 UNL     1       2.518  -0.492  -0.089  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.225   0.770  -0.207  1.00  0.00           C  
HETATM   20  O3  UNL     1       4.448   0.856   0.106  1.00  0.00           O  
HETATM   21  C18 UNL     1       2.465   1.909  -0.695  1.00  0.00           C  
HETATM   22  C19 UNL     1       3.171   3.107  -0.890  1.00  0.00           C  
HETATM   23  O4  UNL     1       4.516   3.163  -0.538  1.00  0.00           O  
HETATM   24  C20 UNL     1       2.552   4.215  -1.420  1.00  0.00           C  
HETATM   25  C21 UNL     1       1.233   4.101  -1.747  1.00  0.00           C  
HETATM   26  O5  UNL     1       0.577   5.211  -2.290  1.00  0.00           O  
HETATM   27  C22 UNL     1       0.550   2.936  -1.555  1.00  0.00           C  
HETATM   28  C23 UNL     1       1.136   1.794  -1.020  1.00  0.00           C  
HETATM   29  C24 UNL     1      -0.718   0.928   1.437  1.00  0.00           C  
HETATM   30  C25 UNL     1       0.126   1.886   1.949  1.00  0.00           C  
HETATM   31  C26 UNL     1       0.316   1.999   3.317  1.00  0.00           C  
HETATM   32  C27 UNL     1      -0.321   1.170   4.207  1.00  0.00           C  
HETATM   33  C28 UNL     1      -1.166   0.212   3.699  1.00  0.00           C  
HETATM   34  O6  UNL     1      -1.829  -0.645   4.573  1.00  0.00           O  
HETATM   35  C29 UNL     1      -1.360   0.099   2.311  1.00  0.00           C  
HETATM   36  C30 UNL     1      -2.330  -0.918   1.889  1.00  0.00           C  
HETATM   37  O7  UNL     1      -2.873  -1.635   2.742  1.00  0.00           O  
HETATM   38  H1  UNL     1      -2.641  -1.191  -4.317  1.00  0.00           H  
HETATM   39  H2  UNL     1      -4.026  -2.211  -3.879  1.00  0.00           H  
HETATM   40  H3  UNL     1      -4.253  -0.422  -3.952  1.00  0.00           H  
HETATM   41  H4  UNL     1      -4.607  -2.699  -1.695  1.00  0.00           H  
HETATM   42  H5  UNL     1      -4.211  -2.933   1.760  1.00  0.00           H  
HETATM   43  H6  UNL     1      -1.819   0.354  -2.557  1.00  0.00           H  
HETATM   44  H7  UNL     1      -1.279   1.797  -0.357  1.00  0.00           H  
HETATM   45  H8  UNL     1      -0.009   0.305  -1.832  1.00  0.00           H  
HETATM   46  H9  UNL     1      -0.341  -2.021  -0.644  1.00  0.00           H  
HETATM   47  H10 UNL     1       1.274  -5.016   0.756  1.00  0.00           H  
HETATM   48  H11 UNL     1       0.789  -4.843  -0.941  1.00  0.00           H  
HETATM   49  H12 UNL     1      -0.300  -4.284   0.393  1.00  0.00           H  
HETATM   50  H13 UNL     1       3.248  -3.760   0.625  1.00  0.00           H  
HETATM   51  H14 UNL     1       5.189  -2.215   0.900  1.00  0.00           H  
HETATM   52  H15 UNL     1       5.034   4.007  -0.669  1.00  0.00           H  
HETATM   53  H16 UNL     1       3.082   5.149  -1.578  1.00  0.00           H  
HETATM   54  H17 UNL     1       0.548   5.370  -3.296  1.00  0.00           H  
HETATM   55  H18 UNL     1      -0.480   2.907  -1.833  1.00  0.00           H  
HETATM   56  H19 UNL     1       0.613   2.550   1.259  1.00  0.00           H  
HETATM   57  H20 UNL     1       0.992   2.769   3.673  1.00  0.00           H  
HETATM   58  H21 UNL     1      -0.163   1.266   5.290  1.00  0.00           H  
HETATM   59  H22 UNL     1      -1.720  -0.598   5.557  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    3    8
CONECT    3    4   41
CONECT    4    5    6    6
CONECT    5   42
CONECT    6    7   36
CONECT    7    8    8    9
CONECT    8   43
CONECT    9   10   29   44
CONECT   10   11   28   45
CONECT   11   12   12   18
CONECT   12   13   46
CONECT   13   14   15   15
CONECT   14   47   48   49
CONECT   15   16   50
CONECT   16   17   18   18
CONECT   17   51
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   22   28
CONECT   22   23   24
CONECT   23   52
CONECT   24   25   25   53
CONECT   25   26   27
CONECT   26   54
CONECT   27   28   28   55
CONECT   29   30   30   35
CONECT   30   31   56
CONECT   31   32   32   57
CONECT   32   33   58
CONECT   33   34   35   35
CONECT   34   59
CONECT   35   36
CONECT   36   37   37
END

HMDB0033864
     RDKit          3D
Palmidin C
 59 64  0  0  0  0  0  0  0  0999 V2000
   -3.5572   -1.2474   -3.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083   -1.1580   -2.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545   -1.9868   -1.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458   -1.9219    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2407   -2.7838    0.8086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973   -1.0208    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9265   -0.1692   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594   -0.2651   -1.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985    0.7892   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930    0.5723   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918   -0.5796   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688   -1.8794   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765   -2.9932    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263   -4.3536    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7006   -2.8746    0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676   -1.6267    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094   -1.4529    0.6246 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176   -0.4917   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2253    0.7705   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4480    0.8562    0.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649    1.9090   -0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710    3.1069   -0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165    3.1632   -0.5376 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520    4.2149   -1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    4.1015   -1.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766    5.2114   -2.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498    2.9362   -1.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356    1.7941   -1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175    0.9283    1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    1.8860    1.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164    1.9986    3.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210    1.1698    4.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663    0.2123    3.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293   -0.6448    4.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602    0.0986    2.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3296   -0.9183    1.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -1.6353    2.7424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413   -1.1907   -4.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0259   -2.2105   -3.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531   -0.4218   -3.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6066   -2.6992   -1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2113   -2.9327    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191    0.3541   -2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791    1.7974   -0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092    0.3048   -1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411   -2.0206   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736   -5.0159    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7895   -4.8426   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -4.2841    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482   -3.7604    0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1889   -2.2146    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338    4.0067   -0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819    5.1494   -1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5485    5.3705   -3.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804    2.9070   -1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131    2.5503    1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919    2.7692    3.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1633    1.2656    5.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204   -0.5977    5.5565 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  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
  9 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  2  0
  8  2  1  0
 28 10  1  0
 35 29  1  0
 36  6  1  0
 18 11  1  0
 28 21  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  5 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 12 46  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 17 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 27 55  1  0
 30 56  1  0
 31 57  1  0
 32 58  1  0
 34 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Emodin-chrysophanol bianthrone	HMDB

Chemical Formula

C₃₀H₂₂O₇

Average Molecular Weight

494.4915

Monoisotopic Molecular Weight

494.136553058

IUPAC Name

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

CAS Registry Number

17177-86-5

SMILES

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

InChI Identifier

InChI=1S/C30H22O7/c1-12-6-16-23(15-4-3-5-19(32)25(15)29(36)26(16)20(33)8-12)24-17-7-13(2)9-21(34)27(17)30(37)28-18(24)10-14(31)11-22(28)35/h3-11,23-24,31-35H,1-2H3

InChI Key

VUUFXTUVVIEIMH-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
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033864)
Cell membrane (HMDB: HMDB0033864)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033864)

Source

Exogenous

Exogenous (HMDB: HMDB0033864)

Food

Food (HMDB: HMDB0033864)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0033864)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033864)

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	1.6e-05 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0037 g/L	ALOGPS
logP	4.44	ALOGPS
logP	8.43	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	7.92	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135.29 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	138.71 m³·mol⁻¹	ChemAxon
Polarizability	49.58 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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]+	212.156	31661259
DarkChem	[M-H]-	211.052	31661259
DeepCCS	[M+H]+	205.115	30932474
DeepCCS	[M-H]-	202.747	30932474
DeepCCS	[M-2H]-	235.987	30932474
DeepCCS	[M+Na]+	211.027	30932474
AllCCS	[M+H]+	215.9	32859911
AllCCS	[M+H-H2O]+	213.8	32859911
AllCCS	[M+NH4]+	217.8	32859911
AllCCS	[M+Na]+	218.4	32859911
AllCCS	[M-H]-	210.4	32859911
AllCCS	[M+Na-2H]-	209.8	32859911
AllCCS	[M+HCOO]-	209.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Palmidin C	CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2C1C2=C(C(O)=CC(C)=C2)C(=O)C2=C1C=C(O)C=C2O	5774.9	Standard polar	33892256
Palmidin C	CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2C1C2=C(C(O)=CC(C)=C2)C(=O)C2=C1C=C(O)C=C2O	2851.1	Standard non polar	33892256
Palmidin C	CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2C1C2=C(C(O)=CC(C)=C2)C(=O)C2=C1C=C(O)C=C2O	4762.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Palmidin C,1TMS,isomer #1	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=C43)C2=C1	4448.4	Semi standard non polar	33892256
Palmidin C,1TMS,isomer #2	CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC(C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4498.9	Semi standard non polar	33892256
Palmidin C,1TMS,isomer #3	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC(O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C)C=C43)C2=C1	4448.5	Semi standard non polar	33892256
Palmidin C,1TMS,isomer #4	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC(C)=CC(O)=C4C(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C43)C2=C1	4531.5	Semi standard non polar	33892256
Palmidin C,1TMS,isomer #5	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC(C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C43)C2=C1	4450.3	Semi standard non polar	33892256
Palmidin C,2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC(O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C)C=C43)C2=C1	4310.7	Semi standard non polar	33892256
Palmidin C,2TMS,isomer #10	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC(C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C43)C2=C1	4349.8	Semi standard non polar	33892256
Palmidin C,2TMS,isomer #2	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(C)C=C43)C2=C1	4382.5	Semi standard non polar	33892256
Palmidin C,2TMS,isomer #3	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(C)C=C43)C2=C1	4372.9	Semi standard non polar	33892256
Palmidin C,2TMS,isomer #4	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(C)C=C43)C2=C1	4308.3	Semi standard non polar	33892256
Palmidin C,2TMS,isomer #5	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC(O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C)C=C43)C2=C1	4350.6	Semi standard non polar	33892256
Palmidin C,2TMS,isomer #6	CC1=CC(O)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC(C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4423.8	Semi standard non polar	33892256
Palmidin C,2TMS,isomer #7	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC(C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C43)C2=C1	4352.6	Semi standard non polar	33892256
Palmidin C,2TMS,isomer #8	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC(O[Si](C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C)C=C43)C2=C1	4379.7	Semi standard non polar	33892256
Palmidin C,2TMS,isomer #9	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC(C)=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C43)C2=C1	4332.1	Semi standard non polar	33892256
Palmidin C,3TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC(O[Si](C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C)C=C43)C2=C1	4249.7	Semi standard non polar	33892256
Palmidin C,3TMS,isomer #10	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC(C)=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C43)C2=C1	4253.5	Semi standard non polar	33892256
Palmidin C,3TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC(C)=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C43)C2=C1	4193.5	Semi standard non polar	33892256
Palmidin C,3TMS,isomer #3	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(C)C=C43)C2=C1	4248.8	Semi standard non polar	33892256
Palmidin C,3TMS,isomer #4	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(C)C=C43)C2=C1	4319.3	Semi standard non polar	33892256
Palmidin C,3TMS,isomer #5	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(C)C=C43)C2=C1	4258.0	Semi standard non polar	33892256
Palmidin C,3TMS,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)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C)C=C43)C2=C1	4229.0	Semi standard non polar	33892256
Palmidin C,3TMS,isomer #7	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC(O[Si](C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C)C=C43)C2=C1	4294.7	Semi standard non polar	33892256
Palmidin C,3TMS,isomer #8	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC(C)=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C43)C2=C1	4252.0	Semi standard non polar	33892256
Palmidin C,3TMS,isomer #9	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC(C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C43)C2=C1	4274.9	Semi standard non polar	33892256
Palmidin C,4TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC(C)=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C43)C2=C1	4166.0	Semi standard non polar	33892256
Palmidin C,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=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C)C=C43)C2=C1	4230.8	Semi standard non polar	33892256
Palmidin C,4TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC(C)=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C43)C2=C1	4132.2	Semi standard non polar	33892256
Palmidin C,4TMS,isomer #4	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(C)C=C43)C2=C1	4220.7	Semi standard non polar	33892256
Palmidin C,4TMS,isomer #5	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC(C)=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C43)C2=C1	4217.6	Semi standard non polar	33892256
Palmidin C,5TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC(C)=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C43)C2=C1	4157.7	Semi standard non polar	33892256
Palmidin C,1TBDMS,isomer #1	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(C)C=C43)C2=C1	4656.3	Semi standard non polar	33892256
Palmidin C,1TBDMS,isomer #2	CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC(C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C1	4719.0	Semi standard non polar	33892256
Palmidin C,1TBDMS,isomer #3	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC(O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C)C=C43)C2=C1	4653.6	Semi standard non polar	33892256
Palmidin C,1TBDMS,isomer #4	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC(C)=CC(O)=C4C(=O)C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C43)C2=C1	4730.1	Semi standard non polar	33892256
Palmidin C,1TBDMS,isomer #5	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC(C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C43)C2=C1	4642.8	Semi standard non polar	33892256
Palmidin C,2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC(O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C)C=C43)C2=C1	4712.3	Semi standard non polar	33892256
Palmidin C,2TBDMS,isomer #10	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC(C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C43)C2=C1	4765.5	Semi standard non polar	33892256
Palmidin C,2TBDMS,isomer #2	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(C)C=C43)C2=C1	4818.3	Semi standard non polar	33892256
Palmidin C,2TBDMS,isomer #3	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(C)C=C43)C2=C1	4780.2	Semi standard non polar	33892256
Palmidin C,2TBDMS,isomer #4	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(C)C=C43)C2=C1	4706.8	Semi standard non polar	33892256
Palmidin C,2TBDMS,isomer #5	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3C4=CC(O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C)C=C43)C2=C1	4780.1	Semi standard non polar	33892256
Palmidin C,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(C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C1	4837.9	Semi standard non polar	33892256
Palmidin C,2TBDMS,isomer #7	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3C4=CC(C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C43)C2=C1	4773.1	Semi standard non polar	33892256
Palmidin C,2TBDMS,isomer #8	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C)C=C43)C2=C1	4787.8	Semi standard non polar	33892256
Palmidin C,2TBDMS,isomer #9	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC(C)=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C43)C2=C1	4740.8	Semi standard non polar	33892256
Palmidin C,3TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C)C=C43)C2=C1	4808.0	Semi standard non polar	33892256
Palmidin C,3TBDMS,isomer #10	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC(C)=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C43)C2=C1	4821.4	Semi standard non polar	33892256
Palmidin C,3TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC(C)=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C43)C2=C1	4767.0	Semi standard non polar	33892256
Palmidin C,3TBDMS,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[Si](C)(C)C(C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C)C=C43)C2=C1	4830.1	Semi standard non polar	33892256
Palmidin C,3TBDMS,isomer #4	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(C)C=C43)C2=C1	4898.9	Semi standard non polar	33892256
Palmidin C,3TBDMS,isomer #5	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(C)C=C43)C2=C1	4839.4	Semi standard non polar	33892256
Palmidin C,3TBDMS,isomer #6	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(C)C=C43)C2=C1	4785.6	Semi standard non polar	33892256
Palmidin C,3TBDMS,isomer #7	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3C4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C)C=C43)C2=C1	4863.3	Semi standard non polar	33892256
Palmidin C,3TBDMS,isomer #8	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3C4=CC(C)=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C43)C2=C1	4834.1	Semi standard non polar	33892256
Palmidin C,3TBDMS,isomer #9	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3C4=CC(C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C43)C2=C1	4839.0	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 C GC-MS (Non-derivatized) - 70eV, Positive	splash10-07vr-1281900000-60b84263460558157ae2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palmidin C GC-MS (2 TMS) - 70eV, Positive	splash10-00fr-5113139000-4674d844ae63ee4ab2e8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palmidin C 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 - Palmidin C 10V, Positive-QTOF	splash10-0002-0000900000-9cbc6690877d10dcc774	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmidin C 20V, Positive-QTOF	splash10-0fba-0464900000-9555e8f745ab2830c028	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmidin C 40V, Positive-QTOF	splash10-0kcl-0692500000-8ab13fad97606803a542	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmidin C 10V, Negative-QTOF	splash10-0006-0000900000-743cfcec37efb178736c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmidin C 20V, Negative-QTOF	splash10-0006-0000900000-58bb02ad91af6a889774	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmidin C 40V, Negative-QTOF	splash10-004r-1026900000-f64fd34d31cbfb12d8b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmidin C 10V, Negative-QTOF	splash10-0006-0000900000-7c8023388dce204d5cc3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmidin C 20V, Negative-QTOF	splash10-0006-0000900000-b542df7052a67f8b9916	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmidin C 40V, Negative-QTOF	splash10-004l-0000900000-57673064979394222e55	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmidin C 10V, Positive-QTOF	splash10-0002-0000900000-fffd914d98886f9b0a9c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmidin C 20V, Positive-QTOF	splash10-0002-0000900000-4e2fc65296b4df93d454	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmidin C 40V, Positive-QTOF	splash10-0ap0-1104900000-58514c6b70e5e32fa394	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

FDB012048

KNApSAcK ID

C00057138

Chemspider ID

4478487

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5320386

PDB ID

Not Available

ChEBI ID

169358

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1838911

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 C (HMDB0033864)

MOL for HMDB0033864 (Palmidin C)

3D MOL for HMDB0033864 (Palmidin C)

3D SDF for HMDB0033864 (Palmidin C)

3D-SDF for HMDB0033864 (Palmidin C)

PDB for HMDB0033864 (Palmidin C)

3D PDB for HMDB0033864 (Palmidin C)

SMILES for HMDB0033864 (Palmidin C)

INCHI for HMDB0033864 (Palmidin C)

Structure for HMDB0033864 (Palmidin C)

3D Structure for HMDB0033864 (Palmidin C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra