Hmdb loader
Survey

Showing metabocard for Castacrenin F (HMDB0031894)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:46:15 UTC
Update Date2022-03-07 02:53:09 UTC
HMDB IDHMDB0031894
Secondary Accession Numbers
  • HMDB31894
Metabolite Identification
Common NameCastacrenin F
DescriptionCastacrenin F belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Castacrenin F is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, castacrenin F has been detected, but not quantified in, nuts. This could make castacrenin F a potential biomarker for the consumption of these foods.
Structure
Data?1563862187
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031894 (Castacrenin F)


  Mrv0541 02241218422D          

 88100  0  0  0  0            999 V2000
   -4.7133    2.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2952    2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4714    2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0670    2.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4714    3.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2952    3.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514    2.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    3.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514    4.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0670    4.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0670    1.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514    1.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245    2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6161    2.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245    3.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5386    2.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090    2.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6161    4.3070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4810    5.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    0.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7050    1.4557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350    1.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350    0.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    0.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764    0.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764    1.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5279    0.2565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833    2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764    3.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609    3.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764    3.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972    3.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350   -0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103   -0.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341   -0.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095   -1.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972    1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972    0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110    0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233    0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233    1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110    2.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386    1.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386    0.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966   -0.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926   -0.1795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2324   -1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202   -0.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600   -1.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442    0.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6598    0.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9528   -0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302   -1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145   -0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824    1.0239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7670   -0.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7230   -1.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6228   -2.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517   -2.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3806   -3.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819   -4.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530   -3.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227   -2.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0518   -2.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1096   -4.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122   -5.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634   -1.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -1.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873   -1.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912   -2.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   -0.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972   -1.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972   -1.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   -2.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233   -1.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233   -1.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386   -0.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386   -2.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   -3.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -2.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0824   -3.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346   -3.8820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 20  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 23 33  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 37  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 41  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  2  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
 37 38  1  0  0  0  0
 37 50  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 42  1  0  0  0  0
 41 42  2  0  0  0  0
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 77  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 45 46  2  0  0  0  0
 45 48  1  0  0  0  0
 46 47  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
 52 73  1  0  0  0  0
 52 74  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 54 56  2  0  0  0  0
 54 60  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 61  1  0  0  0  0
 58 59  1  0  0  0  0
 58 62  1  0  0  0  0
 59 60  2  0  0  0  0
 59 63  1  0  0  0  0
 60 64  1  0  0  0  0
 64 65  2  0  0  0  0
 64 69  1  0  0  0  0
 65 66  1  0  0  0  0
 65 70  1  0  0  0  0
 66 67  2  0  0  0  0
 66 71  1  0  0  0  0
 67 68  1  0  0  0  0
 67 72  1  0  0  0  0
 68 69  2  0  0  0  0
 69 87  1  0  0  0  0
 73 75  1  0  0  0  0
 74 86  1  0  0  0  0
 75 76  2  0  0  0  0
 75 78  1  0  0  0  0
 77 78  2  0  0  0  0
 77 82  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 80 81  1  0  0  0  0
 80 85  1  0  0  0  0
 81 82  2  0  0  0  0
 81 84  1  0  0  0  0
 82 83  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  2  0  0  0  0
M  END
Download

3D MOL for HMDB0031894 (Castacrenin F)

HMDB0031894
     RDKit          3D
Castacrenin F
118130  0  0  0  0  0  0  0  0999 V2000
    5.3441   -0.4842   -0.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4002   -1.2581   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238   -0.6271    0.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673    0.3945    1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    1.6394    1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    2.5448    0.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    3.8976    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133    4.1373   -0.8548 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1743    5.0885    1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721    5.8137    1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3391    6.9471    2.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5509    7.6069    2.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635    7.4662    2.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577    8.6577    3.3513 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0039    6.8185    2.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814    7.4548    2.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623    5.6097    1.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534    5.2578    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311    6.3544    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5345    7.5399    0.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508    6.3829    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044    7.4650   -0.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964    5.2320    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5555    5.3520    0.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6133    4.1826    1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677    4.1103    1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191    2.8810    2.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065    2.8406    3.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314    1.6527    1.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    0.6269    0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810    1.2469    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216    0.5858   -0.8646 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252   -0.0517   -2.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.5172   -2.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8804   -1.2762   -2.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032   -1.0971   -3.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226   -2.0617   -3.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3434   -1.6574   -4.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500   -3.3487   -3.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338   -4.2732   -3.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804   -3.6141   -2.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743   -4.9237   -2.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1720   -2.6029   -2.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -3.1074   -1.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886   -2.5153   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6227   -3.2514   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9328   -4.3840   -1.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1778   -5.0246   -0.9553 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1135   -4.9257   -2.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4780   -6.1104   -2.7975 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710   -4.2782   -2.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -4.9528   -3.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324   -0.1801    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639    0.7757   -1.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394    1.9788   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642    2.9276   -1.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7405    1.7992    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3491    2.8626    1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1985    2.5609    2.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8091    3.6512    2.9302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4907    1.3058    2.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3677    1.0427    3.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9040    0.2195    1.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816   -1.0266    2.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608    0.5164    0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554   -0.6274    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721   -1.9695    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426   -2.9658    0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596   -2.5556    1.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624   -4.2996    0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133   -5.2442    1.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694   -4.7806    0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781   -6.0542    0.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945   -6.5480    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2118   -7.7509    0.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8038   -5.6585   -0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0081   -6.1911   -1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9074   -5.2896   -1.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0958   -5.7874   -2.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5877   -3.9492   -1.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4844   -3.0433   -2.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4039   -3.4165   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0923   -2.1643   -1.1861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9466   -1.7122   -0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7945   -0.4867   -0.8444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883   -2.4775   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2997   -3.8278   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5038   -4.3234   -0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5535    0.7141    2.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056    0.0159    2.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    2.1093    2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659    5.5063    1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958    8.4436    3.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108    9.0881    3.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0424    7.1727    2.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653    8.3352   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053    8.3172   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1737    4.5662    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914   -0.1380    1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    2.2435   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764   -0.0613   -3.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0496   -2.3172   -4.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817   -4.9511   -3.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6642   -5.5875   -2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3755   -2.8644    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7933   -4.6270   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035   -6.5487   -3.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673   -4.8548   -4.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5912   -0.9052   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4311    3.4935    3.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5285    0.0852    3.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1435   -1.9376    2.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7210   -0.4388   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493   -3.1287    1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743   -5.0156    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2080   -7.2313   -0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7911   -5.2262   -2.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2918   -2.0462   -2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  2  0
 51 52  1  0
 30 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 59 61  2  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
 63 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 68 70  1  0
 70 71  1  0
 70 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  2  0
 74 76  1  0
 76 77  1  0
 77 78  2  0
 78 79  1  0
 78 80  1  0
 80 81  1  0
 80 82  2  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 84 86  1  0
 86 87  2  0
 87 88  1  0
 45  2  1  0
 66 53  1  0
 86 67  1  0
 31  5  1  0
 43 35  1  0
 51 44  1  0
 65 57  1  0
 87 72  1  0
 17  9  1  0
 26 18  1  0
 88 76  2  0
 58 25  1  0
 88 82  1  0
  4 89  1  0
  4 90  1  0
  5 91  1  0
 10 92  1  0
 12 93  1  0
 14 94  1  0
 16 95  1  0
 20 96  1  0
 22 97  1  0
 24 98  1  0
 30 99  1  0
 31100  1  0
 36101  1  0
 38102  1  0
 40103  1  0
 42104  1  0
 46105  1  0
 48106  1  0
 50107  1  0
 52108  1  0
 53109  1  0
 60110  1  0
 62111  1  0
 64112  1  0
 66113  1  0
 69114  1  0
 71115  1  0
 77116  1  0
 79117  1  0
 81118  1  0
M  END
Download

3D SDF for HMDB0031894 (Castacrenin F)


  Mrv0541 02241218422D          

 88100  0  0  0  0            999 V2000
   -4.7133    2.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2952    2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4714    2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0670    2.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4714    3.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2952    3.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514    2.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    3.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514    4.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0670    4.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0670    1.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514    1.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245    2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6161    2.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245    3.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5386    2.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090    2.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6161    4.3070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4810    5.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    0.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7050    1.4557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350    1.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350    0.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    0.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764    0.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764    1.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5279    0.2565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833    2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764    3.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609    3.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764    3.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972    3.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350   -0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103   -0.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341   -0.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095   -1.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972    1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972    0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110    0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233    0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233    1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110    2.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386    1.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386    0.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966   -0.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926   -0.1795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2324   -1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202   -0.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600   -1.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442    0.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6598    0.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9528   -0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302   -1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145   -0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824    1.0239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7670   -0.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7230   -1.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6228   -2.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517   -2.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3806   -3.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819   -4.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530   -3.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227   -2.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0518   -2.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1096   -4.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122   -5.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634   -1.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -1.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873   -1.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912   -2.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   -0.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972   -1.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972   -1.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   -2.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233   -1.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233   -1.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386   -0.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386   -2.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   -3.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -2.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0824   -3.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346   -3.8820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 20  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 23 33  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 37  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 41  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  2  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
 37 38  1  0  0  0  0
 37 50  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 42  1  0  0  0  0
 41 42  2  0  0  0  0
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 77  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 45 46  2  0  0  0  0
 45 48  1  0  0  0  0
 46 47  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
 52 73  1  0  0  0  0
 52 74  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 54 56  2  0  0  0  0
 54 60  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 61  1  0  0  0  0
 58 59  1  0  0  0  0
 58 62  1  0  0  0  0
 59 60  2  0  0  0  0
 59 63  1  0  0  0  0
 60 64  1  0  0  0  0
 64 65  2  0  0  0  0
 64 69  1  0  0  0  0
 65 66  1  0  0  0  0
 65 70  1  0  0  0  0
 66 67  2  0  0  0  0
 66 71  1  0  0  0  0
 67 68  1  0  0  0  0
 67 72  1  0  0  0  0
 68 69  2  0  0  0  0
 69 87  1  0  0  0  0
 73 75  1  0  0  0  0
 74 86  1  0  0  0  0
 75 76  2  0  0  0  0
 75 78  1  0  0  0  0
 77 78  2  0  0  0  0
 77 82  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 80 81  1  0  0  0  0
 80 85  1  0  0  0  0
 81 82  2  0  0  0  0
 81 84  1  0  0  0  0
 82 83  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031894

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C1OC(=O)C4=C(C1C1=C5C(=O)OC6=C7C(=CC(O)=C6O)C(=O)OC(C(O)=C1O)=C57)C(O)=C(O)C(O)=C34)C1OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OCC1OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C55H30O33/c56-10-1-6-15(33(64)29(10)60)16-7(2-11(57)30(61)34(16)65)51(77)84-44-14(5-82-49(6)75)83-50(76)8-3-12(58)31(62)35(66)17(8)19-26-20(37(68)41(72)36(19)67)21-27-22(39(70)42(73)38(21)69)25(47(87-53(27)79)48(44)88-54(26)80)23-28-24-18-9(52(78)85-46(24)43(74)40(23)71)4-13(59)32(63)45(18)86-55(28)81/h1-4,14,25,44,47-48,56-74H,5H2

> <INCHI_KEY>
MLTBCPQCBQEVMT-UHFFFAOYSA-N

> <FORMULA>
C55H30O33

> <MOLECULAR_WEIGHT>
1218.8069

> <EXACT_MASS>
1218.066933486

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
108.86800058208684

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-{6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-5-yl}-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]hexatetraconta-5,7,9,11,13,15,23(28),24,26,29,31,33(45),34,36,38-pentadecaene-4,17,22,40,44-pentone

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
4.786383127000001

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.69513204399881

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.244041402614826

> <JCHEM_PKA_STRONGEST_BASIC>
-4.795929145214722

> <JCHEM_POLAR_SURFACE_AREA>
568.4700000000001

> <JCHEM_REFRACTIVITY>
280.5952

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-{6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-5-yl}-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]hexatetraconta-5,7,9,11,13,15,23(28),24,26,29,31,33(45),34,36,38-pentadecaene-4,17,22,40,44-pentone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031894 (Castacrenin F)

HMDB0031894
     RDKit          3D
Castacrenin F
118130  0  0  0  0  0  0  0  0999 V2000
    5.3441   -0.4842   -0.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4002   -1.2581   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238   -0.6271    0.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673    0.3945    1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    1.6394    1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    2.5448    0.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    3.8976    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133    4.1373   -0.8548 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1743    5.0885    1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721    5.8137    1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3391    6.9471    2.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5509    7.6069    2.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635    7.4662    2.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577    8.6577    3.3513 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0039    6.8185    2.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814    7.4548    2.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623    5.6097    1.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534    5.2578    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311    6.3544    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5345    7.5399    0.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508    6.3829    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044    7.4650   -0.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964    5.2320    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5555    5.3520    0.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6133    4.1826    1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677    4.1103    1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191    2.8810    2.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065    2.8406    3.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314    1.6527    1.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    0.6269    0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810    1.2469    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216    0.5858   -0.8646 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252   -0.0517   -2.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.5172   -2.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8804   -1.2762   -2.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032   -1.0971   -3.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226   -2.0617   -3.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3434   -1.6574   -4.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500   -3.3487   -3.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338   -4.2732   -3.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804   -3.6141   -2.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743   -4.9237   -2.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1720   -2.6029   -2.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -3.1074   -1.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886   -2.5153   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6227   -3.2514   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9328   -4.3840   -1.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1778   -5.0246   -0.9553 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1135   -4.9257   -2.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4780   -6.1104   -2.7975 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710   -4.2782   -2.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -4.9528   -3.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324   -0.1801    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639    0.7757   -1.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394    1.9788   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642    2.9276   -1.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7405    1.7992    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3491    2.8626    1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1985    2.5609    2.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8091    3.6512    2.9302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4907    1.3058    2.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3677    1.0427    3.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9040    0.2195    1.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816   -1.0266    2.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608    0.5164    0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554   -0.6274    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721   -1.9695    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426   -2.9658    0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596   -2.5556    1.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624   -4.2996    0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133   -5.2442    1.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694   -4.7806    0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781   -6.0542    0.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945   -6.5480    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2118   -7.7509    0.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8038   -5.6585   -0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0081   -6.1911   -1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9074   -5.2896   -1.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0958   -5.7874   -2.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5877   -3.9492   -1.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4844   -3.0433   -2.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4039   -3.4165   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0923   -2.1643   -1.1861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9466   -1.7122   -0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7945   -0.4867   -0.8444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883   -2.4775   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2997   -3.8278   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5038   -4.3234   -0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5535    0.7141    2.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056    0.0159    2.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    2.1093    2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659    5.5063    1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958    8.4436    3.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108    9.0881    3.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0424    7.1727    2.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653    8.3352   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053    8.3172   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1737    4.5662    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914   -0.1380    1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    2.2435   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764   -0.0613   -3.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0496   -2.3172   -4.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817   -4.9511   -3.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6642   -5.5875   -2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3755   -2.8644    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7933   -4.6270   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035   -6.5487   -3.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673   -4.8548   -4.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5912   -0.9052   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4311    3.4935    3.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5285    0.0852    3.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1435   -1.9376    2.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7210   -0.4388   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493   -3.1287    1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743   -5.0156    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2080   -7.2313   -0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7911   -5.2262   -2.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2918   -2.0462   -2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  2  0
 51 52  1  0
 30 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 59 61  2  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
 63 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 68 70  1  0
 70 71  1  0
 70 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  2  0
 74 76  1  0
 76 77  1  0
 77 78  2  0
 78 79  1  0
 78 80  1  0
 80 81  1  0
 80 82  2  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 84 86  1  0
 86 87  2  0
 87 88  1  0
 45  2  1  0
 66 53  1  0
 86 67  1  0
 31  5  1  0
 43 35  1  0
 51 44  1  0
 65 57  1  0
 87 72  1  0
 17  9  1  0
 26 18  1  0
 88 76  2  0
 58 25  1  0
 88 82  1  0
  4 89  1  0
  4 90  1  0
  5 91  1  0
 10 92  1  0
 12 93  1  0
 14 94  1  0
 16 95  1  0
 20 96  1  0
 22 97  1  0
 24 98  1  0
 30 99  1  0
 31100  1  0
 36101  1  0
 38102  1  0
 40103  1  0
 42104  1  0
 46105  1  0
 48106  1  0
 50107  1  0
 52108  1  0
 53109  1  0
 60110  1  0
 62111  1  0
 64112  1  0
 66113  1  0
 69114  1  0
 71115  1  0
 77116  1  0
 79117  1  0
 81118  1  0
M  END
Download

PDB for HMDB0031894 (Castacrenin F)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -8.798   5.382   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.018   4.055   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.480   4.055   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.725   5.382   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.480   6.705   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.018   6.705   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.203   5.382   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.438   6.705   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.203   8.024   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.725   8.024   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.725   2.738   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.203   2.738   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.438   4.055   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.912   4.055   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.150   5.382   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.912   6.705   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.339   5.382   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.390   5.382   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.150   8.040   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.498   9.357   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -3.438   1.406   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -8.783   2.717   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.344   3.380   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.999   2.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.999   1.090   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.344   0.296   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.689   1.090   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.689   2.630   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.719   0.479   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.009   3.380   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.009   4.918   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.689   5.667   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.344   4.918   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.607   6.271   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.689   7.208   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.341   5.693   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.999  -0.451   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.259  -1.336   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.797  -1.241   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.058  -2.127   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.341   2.604   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.341   1.064   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.674   0.296   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.003   1.064   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.003   2.604   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.674   3.380   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.674   4.918   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      10.339   3.380   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      10.339   0.296   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.367  -1.162   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.666  -0.335   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -0.434  -2.700   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.032  -1.046   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.331  -0.219   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -3.099  -2.584   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -5.309   0.972   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.832   0.720   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -7.379  -0.725   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -6.403  -1.922   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -4.880  -1.675   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -7.807   1.911   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -8.898  -0.972   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -6.950  -3.362   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -4.896  -4.733   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -6.257  -5.457   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -6.310  -6.997   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -5.006  -7.816   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -3.646  -7.097   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -3.589  -5.562   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -7.563  -4.641   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -7.671  -7.719   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -5.063  -9.357   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       0.865  -3.526   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      -1.799  -3.411   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       2.403  -3.431   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0       2.970  -4.864   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       7.674  -1.241   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       6.341  -2.019   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       6.341  -3.562   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       7.674  -4.332   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       9.003  -3.562   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       9.003  -2.019   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      10.339  -1.241   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      10.339  -4.332   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       7.674  -5.873   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      -0.891  -4.990   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      -2.020  -5.708   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      -2.118  -7.246   0.000  0.00  0.00           O+0
CONECT    1    2    6   17                                                  
CONECT    2    1    3   22                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    1    5                                                       
CONECT    7    4    8   13                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    5    9   20                                                  
CONECT   11    3   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13    7   12   14                                                  
CONECT   14   13   15   24                                                  
CONECT   15   14   16   18                                                  
CONECT   16    8   15   19                                                  
CONECT   17    1                                                            
CONECT   18   15                                                            
CONECT   19   16                                                            
CONECT   20   10                                                            
CONECT   21   12                                                            
CONECT   22    2                                                            
CONECT   23   24   28   33                                                  
CONECT   24   14   23   25                                                  
CONECT   25   24   26   37                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   23   27   30                                                  
CONECT   29   27                                                            
CONECT   30   28   31   41                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   35                                                  
CONECT   33   23   32   34                                                  
CONECT   34   33                                                            
CONECT   35   32                                                            
CONECT   36   31                                                            
CONECT   37   25   38   50                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39                                                            
CONECT   41   30   42   46                                                  
CONECT   42   39   41   43                                                  
CONECT   43   42   44   77                                                  
CONECT   44   43   45   49                                                  
CONECT   45   44   46   48                                                  
CONECT   46   41   45   47                                                  
CONECT   47   46                                                            
CONECT   48   45                                                            
CONECT   49   44                                                            
CONECT   50   37   51   52                                                  
CONECT   51   50   53                                                       
CONECT   52   50   73   74                                                  
CONECT   53   51   54   55                                                  
CONECT   54   53   56   60                                                  
CONECT   55   53                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58   61                                                  
CONECT   58   57   59   62                                                  
CONECT   59   58   60   63                                                  
CONECT   60   54   59   64                                                  
CONECT   61   57                                                            
CONECT   62   58                                                            
CONECT   63   59                                                            
CONECT   64   60   65   69                                                  
CONECT   65   64   66   70                                                  
CONECT   66   65   67   71                                                  
CONECT   67   66   68   72                                                  
CONECT   68   67   69                                                       
CONECT   69   64   68   87                                                  
CONECT   70   65                                                            
CONECT   71   66                                                            
CONECT   72   67                                                            
CONECT   73   52   75                                                       
CONECT   74   52   86                                                       
CONECT   75   73   76   78                                                  
CONECT   76   75                                                            
CONECT   77   43   78   82                                                  
CONECT   78   75   77   79                                                  
CONECT   79   78   80                                                       
CONECT   80   79   81   85                                                  
CONECT   81   80   82   84                                                  
CONECT   82   77   81   83                                                  
CONECT   83   82                                                            
CONECT   84   81                                                            
CONECT   85   80                                                            
CONECT   86   74   87                                                       
CONECT   87   69   86   88                                                  
CONECT   88   87                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  200    0
END
Download

3D PDB for HMDB0031894 (Castacrenin F)

COMPND    HMDB0031894
HETATM    1  O1  UNL     1       5.344  -0.484  -0.767  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.400  -1.258  -0.147  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.824  -0.627   0.874  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.667   0.395   1.710  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.944   1.639   1.313  1.00  0.00           C  
HETATM    6  O3  UNL     1       3.635   2.545   0.582  1.00  0.00           O  
HETATM    7  C4  UNL     1       3.570   3.898   0.365  1.00  0.00           C  
HETATM    8  O4  UNL     1       4.013   4.137  -0.855  1.00  0.00           O  
HETATM    9  C5  UNL     1       3.174   5.088   1.086  1.00  0.00           C  
HETATM   10  C6  UNL     1       4.372   5.814   1.454  1.00  0.00           C  
HETATM   11  C7  UNL     1       4.339   6.947   2.177  1.00  0.00           C  
HETATM   12  O5  UNL     1       5.551   7.607   2.500  1.00  0.00           O  
HETATM   13  C8  UNL     1       3.163   7.466   2.596  1.00  0.00           C  
HETATM   14  O6  UNL     1       3.158   8.658   3.351  1.00  0.00           O  
HETATM   15  C9  UNL     1       2.004   6.819   2.272  1.00  0.00           C  
HETATM   16  O7  UNL     1       0.881   7.455   2.775  1.00  0.00           O  
HETATM   17  C10 UNL     1       1.962   5.610   1.500  1.00  0.00           C  
HETATM   18  C11 UNL     1       0.553   5.258   1.208  1.00  0.00           C  
HETATM   19  C12 UNL     1      -0.131   6.354   0.607  1.00  0.00           C  
HETATM   20  O8  UNL     1       0.534   7.540   0.273  1.00  0.00           O  
HETATM   21  C13 UNL     1      -1.451   6.383   0.294  1.00  0.00           C  
HETATM   22  O9  UNL     1      -2.104   7.465  -0.288  1.00  0.00           O  
HETATM   23  C14 UNL     1      -2.196   5.232   0.581  1.00  0.00           C  
HETATM   24  O10 UNL     1      -3.555   5.352   0.227  1.00  0.00           O  
HETATM   25  C15 UNL     1      -1.613   4.183   1.129  1.00  0.00           C  
HETATM   26  C16 UNL     1      -0.168   4.110   1.499  1.00  0.00           C  
HETATM   27  C17 UNL     1       0.219   2.881   2.205  1.00  0.00           C  
HETATM   28  O11 UNL     1       0.606   2.841   3.499  1.00  0.00           O  
HETATM   29  O12 UNL     1       0.231   1.653   1.690  1.00  0.00           O  
HETATM   30  C18 UNL     1       0.722   0.627   0.947  1.00  0.00           C  
HETATM   31  C19 UNL     1       1.881   1.247   0.177  1.00  0.00           C  
HETATM   32  O13 UNL     1       2.522   0.586  -0.865  1.00  0.00           O  
HETATM   33  C20 UNL     1       2.425  -0.052  -2.021  1.00  0.00           C  
HETATM   34  O14 UNL     1       2.917   0.517  -2.854  1.00  0.00           O  
HETATM   35  C21 UNL     1       1.880  -1.276  -2.626  1.00  0.00           C  
HETATM   36  C22 UNL     1       0.703  -1.097  -3.283  1.00  0.00           C  
HETATM   37  C23 UNL     1      -0.223  -2.062  -3.549  1.00  0.00           C  
HETATM   38  O15 UNL     1      -1.343  -1.657  -4.234  1.00  0.00           O  
HETATM   39  C24 UNL     1       0.050  -3.349  -3.112  1.00  0.00           C  
HETATM   40  O16 UNL     1      -0.834  -4.273  -3.358  1.00  0.00           O  
HETATM   41  C25 UNL     1       1.280  -3.614  -2.419  1.00  0.00           C  
HETATM   42  O17 UNL     1       1.374  -4.924  -2.026  1.00  0.00           O  
HETATM   43  C26 UNL     1       2.172  -2.603  -2.203  1.00  0.00           C  
HETATM   44  C27 UNL     1       3.572  -3.107  -1.795  1.00  0.00           C  
HETATM   45  C28 UNL     1       4.389  -2.515  -0.866  1.00  0.00           C  
HETATM   46  C29 UNL     1       5.623  -3.251  -0.638  1.00  0.00           C  
HETATM   47  C30 UNL     1       5.933  -4.384  -1.268  1.00  0.00           C  
HETATM   48  O18 UNL     1       7.178  -5.025  -0.955  1.00  0.00           O  
HETATM   49  C31 UNL     1       5.114  -4.926  -2.173  1.00  0.00           C  
HETATM   50  O19 UNL     1       5.478  -6.110  -2.798  1.00  0.00           O  
HETATM   51  C32 UNL     1       3.871  -4.278  -2.478  1.00  0.00           C  
HETATM   52  O20 UNL     1       3.224  -4.953  -3.438  1.00  0.00           O  
HETATM   53  C33 UNL     1      -0.032  -0.180   0.019  1.00  0.00           C  
HETATM   54  O21 UNL     1      -0.264   0.776  -1.137  1.00  0.00           O  
HETATM   55  C34 UNL     1      -0.839   1.979  -0.613  1.00  0.00           C  
HETATM   56  O22 UNL     1      -0.364   2.928  -1.333  1.00  0.00           O  
HETATM   57  C35 UNL     1      -1.741   1.799   0.475  1.00  0.00           C  
HETATM   58  C36 UNL     1      -2.349   2.863   1.209  1.00  0.00           C  
HETATM   59  C37 UNL     1      -3.199   2.561   2.239  1.00  0.00           C  
HETATM   60  O23 UNL     1      -3.809   3.651   2.930  1.00  0.00           O  
HETATM   61  C38 UNL     1      -3.491   1.306   2.643  1.00  0.00           C  
HETATM   62  O24 UNL     1      -4.368   1.043   3.702  1.00  0.00           O  
HETATM   63  C39 UNL     1      -2.904   0.219   1.987  1.00  0.00           C  
HETATM   64  O25 UNL     1      -3.182  -1.027   2.414  1.00  0.00           O  
HETATM   65  C40 UNL     1      -2.061   0.516   0.930  1.00  0.00           C  
HETATM   66  C41 UNL     1      -1.455  -0.627   0.193  1.00  0.00           C  
HETATM   67  C42 UNL     1      -1.772  -1.969   0.366  1.00  0.00           C  
HETATM   68  C43 UNL     1      -0.943  -2.966   0.919  1.00  0.00           C  
HETATM   69  O26 UNL     1       0.260  -2.556   1.424  1.00  0.00           O  
HETATM   70  C44 UNL     1      -1.262  -4.300   0.974  1.00  0.00           C  
HETATM   71  O27 UNL     1      -0.413  -5.244   1.522  1.00  0.00           O  
HETATM   72  C45 UNL     1      -2.469  -4.781   0.474  1.00  0.00           C  
HETATM   73  O28 UNL     1      -2.778  -6.054   0.517  1.00  0.00           O  
HETATM   74  C46 UNL     1      -3.894  -6.548   0.053  1.00  0.00           C  
HETATM   75  O29 UNL     1      -4.212  -7.751   0.075  1.00  0.00           O  
HETATM   76  C47 UNL     1      -4.804  -5.659  -0.519  1.00  0.00           C  
HETATM   77  C48 UNL     1      -6.008  -6.191  -1.019  1.00  0.00           C  
HETATM   78  C49 UNL     1      -6.907  -5.290  -1.585  1.00  0.00           C  
HETATM   79  O30 UNL     1      -8.096  -5.787  -2.086  1.00  0.00           O  
HETATM   80  C50 UNL     1      -6.588  -3.949  -1.627  1.00  0.00           C  
HETATM   81  O31 UNL     1      -7.484  -3.043  -2.191  1.00  0.00           O  
HETATM   82  C51 UNL     1      -5.404  -3.417  -1.140  1.00  0.00           C  
HETATM   83  O32 UNL     1      -5.092  -2.164  -1.186  1.00  0.00           O  
HETATM   84  C52 UNL     1      -3.947  -1.712  -0.714  1.00  0.00           C  
HETATM   85  O33 UNL     1      -3.794  -0.487  -0.844  1.00  0.00           O  
HETATM   86  C53 UNL     1      -2.988  -2.478  -0.134  1.00  0.00           C  
HETATM   87  C54 UNL     1      -3.300  -3.828  -0.069  1.00  0.00           C  
HETATM   88  C55 UNL     1      -4.504  -4.323  -0.575  1.00  0.00           C  
HETATM   89  H1  UNL     1       4.554   0.714   2.277  1.00  0.00           H  
HETATM   90  H2  UNL     1       3.006   0.016   2.590  1.00  0.00           H  
HETATM   91  H3  UNL     1       2.438   2.109   2.095  1.00  0.00           H  
HETATM   92  H4  UNL     1       5.366   5.506   1.119  1.00  0.00           H  
HETATM   93  H5  UNL     1       5.596   8.444   3.011  1.00  0.00           H  
HETATM   94  H6  UNL     1       2.311   9.088   3.675  1.00  0.00           H  
HETATM   95  H7  UNL     1      -0.042   7.173   2.752  1.00  0.00           H  
HETATM   96  H8  UNL     1       0.165   8.335  -0.152  1.00  0.00           H  
HETATM   97  H9  UNL     1      -1.705   8.317  -0.533  1.00  0.00           H  
HETATM   98  H10 UNL     1      -4.174   4.566   0.388  1.00  0.00           H  
HETATM   99  H11 UNL     1       1.291  -0.138   1.613  1.00  0.00           H  
HETATM  100  H12 UNL     1       1.569   2.243  -0.125  1.00  0.00           H  
HETATM  101  H13 UNL     1       0.576  -0.061  -3.644  1.00  0.00           H  
HETATM  102  H14 UNL     1      -2.050  -2.317  -4.482  1.00  0.00           H  
HETATM  103  H15 UNL     1      -1.382  -4.951  -3.487  1.00  0.00           H  
HETATM  104  H16 UNL     1       0.664  -5.587  -2.209  1.00  0.00           H  
HETATM  105  H17 UNL     1       6.376  -2.864   0.060  1.00  0.00           H  
HETATM  106  H18 UNL     1       7.793  -4.627  -0.276  1.00  0.00           H  
HETATM  107  H19 UNL     1       4.904  -6.549  -3.469  1.00  0.00           H  
HETATM  108  H20 UNL     1       2.467  -4.855  -4.009  1.00  0.00           H  
HETATM  109  H21 UNL     1       0.591  -0.905  -0.463  1.00  0.00           H  
HETATM  110  H22 UNL     1      -4.431   3.494   3.689  1.00  0.00           H  
HETATM  111  H23 UNL     1      -4.528   0.085   3.939  1.00  0.00           H  
HETATM  112  H24 UNL     1      -3.143  -1.938   2.452  1.00  0.00           H  
HETATM  113  H25 UNL     1      -1.721  -0.439  -0.970  1.00  0.00           H  
HETATM  114  H26 UNL     1       0.949  -3.129   1.825  1.00  0.00           H  
HETATM  115  H27 UNL     1       0.474  -5.016   1.889  1.00  0.00           H  
HETATM  116  H28 UNL     1      -6.208  -7.231  -0.966  1.00  0.00           H  
HETATM  117  H29 UNL     1      -8.791  -5.226  -2.511  1.00  0.00           H  
HETATM  118  H30 UNL     1      -7.292  -2.046  -2.244  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   45
CONECT    3    4
CONECT    4    5   89   90
CONECT    5    6   31   91
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   10   17
CONECT   10   11   92
CONECT   11   12   13   13
CONECT   12   93
CONECT   13   14   15
CONECT   14   94
CONECT   15   16   17   17
CONECT   16   95
CONECT   17   18
CONECT   18   19   19   26
CONECT   19   20   21
CONECT   20   96
CONECT   21   22   23   23
CONECT   22   97
CONECT   23   24   25
CONECT   24   98
CONECT   25   26   26   58
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30
CONECT   30   31   53   99
CONECT   31   32  100
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   36   43
CONECT   36   37  101
CONECT   37   38   39   39
CONECT   38  102
CONECT   39   40   41
CONECT   40  103
CONECT   41   42   43   43
CONECT   42  104
CONECT   43   44
CONECT   44   45   45   51
CONECT   45   46
CONECT   46   47   47  105
CONECT   47   48   49
CONECT   48  106
CONECT   49   50   51   51
CONECT   50  107
CONECT   51   52
CONECT   52  108
CONECT   53   54   66  109
CONECT   54   55
CONECT   55   56   56   57
CONECT   57   58   58   65
CONECT   58   59
CONECT   59   60   61   61
CONECT   60  110
CONECT   61   62   63
CONECT   62  111
CONECT   63   64   65   65
CONECT   64  112
CONECT   65   66
CONECT   66   67  113
CONECT   67   68   68   86
CONECT   68   69   70
CONECT   69  114
CONECT   70   71   72   72
CONECT   71  115
CONECT   72   73   87
CONECT   73   74
CONECT   74   75   75   76
CONECT   76   77   88   88
CONECT   77   78   78  116
CONECT   78   79   80
CONECT   79  117
CONECT   80   81   82   82
CONECT   81  118
CONECT   82   83   88
CONECT   83   84
CONECT   84   85   85   86
CONECT   86   87   87
CONECT   87   88
END
Download

SMILES for HMDB0031894 (Castacrenin F)

OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C1OC(=O)C4=C(C1C1=C5C(=O)OC6=C7C(=CC(O)=C6O)C(=O)OC(C(O)=C1O)=C57)C(O)=C(O)C(O)=C34)C1OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OCC1OC2=O
Download

INCHI for HMDB0031894 (Castacrenin F)

InChI=1S/C55H30O33/c56-10-1-6-15(33(64)29(10)60)16-7(2-11(57)30(61)34(16)65)51(77)84-44-14(5-82-49(6)75)83-50(76)8-3-12(58)31(62)35(66)17(8)19-26-20(37(68)41(72)36(19)67)21-27-22(39(70)42(73)38(21)69)25(47(87-53(27)79)48(44)88-54(26)80)23-28-24-18-9(52(78)85-46(24)43(74)40(23)71)4-13(59)32(63)45(18)86-55(28)81/h1-4,14,25,44,47-48,56-74H,5H2
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC55H30O33
Average Molecular Weight1218.8069
Monoisotopic Molecular Weight1218.066933486
IUPAC Name7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-{6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-5-yl}-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]hexatetraconta-5,7,9,11,13,15,23(28),24,26,29,31,33(45),34,36,38-pentadecaene-4,17,22,40,44-pentone
Traditional Name7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-{6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-5-yl}-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]hexatetraconta-5,7,9,11,13,15,23(28),24,26,29,31,33(45),34,36,38-pentadecaene-4,17,22,40,44-pentone
CAS Registry Number200435-36-5
SMILES
OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C1OC(=O)C4=C(C1C1=C5C(=O)OC6=C7C(=CC(O)=C6O)C(=O)OC(C(O)=C1O)=C57)C(O)=C(O)C(O)=C34)C1OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OCC1OC2=O
InChI Identifier
InChI=1S/C55H30O33/c56-10-1-6-15(33(64)29(10)60)16-7(2-11(57)30(61)34(16)65)51(77)84-44-14(5-82-49(6)75)83-50(76)8-3-12(58)31(62)35(66)17(8)19-26-20(37(68)41(72)36(19)67)21-27-22(39(70)42(73)38(21)69)25(47(87-53(27)79)48(44)88-54(26)80)23-28-24-18-9(52(78)85-46(24)43(74)40(23)71)4-13(59)32(63)45(18)86-55(28)81/h1-4,14,25,44,47-48,56-74H,5H2
InChI KeyMLTBCPQCBQEVMT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassTannins
Sub ClassHydrolyzable tannins
Direct ParentHydrolyzable tannins
Alternative Parents
Substituents
  • Hydrolyzable tannin
  • Ellagic_acid
  • Pentacarboxylic acid or derivatives
  • 7,8-dihydroxycoumarin
  • Gallic acid or derivatives
  • Isocoumarin
  • Coumarin
  • Benzopyran
  • Isochromane
  • 1-benzopyran
  • 2-benzopyran
  • Pyranone
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Lactone
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility6.58 g/LALOGPS
logP3.41ALOGPS
logP4.79ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)7.24ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count26ChemAxon
Hydrogen Donor Count19ChemAxon
Polar Surface Area568.47 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity280.6 m³·mol⁻¹ChemAxon
Polarizability108.87 ųChemAxon
Number of Rings13ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-341.74430932474
DeepCCS[M+Na]+315.58930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castacrenin F 10V, Positive-QTOFsplash10-0gb9-0197000030-fd2d478bb800fa905eaa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castacrenin F 20V, Positive-QTOFsplash10-0uy1-0593000011-208bf4f511af116de8332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castacrenin F 40V, Positive-QTOFsplash10-004j-2095000741-a8db0ee4e5c140c4a78a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castacrenin F 10V, Negative-QTOFsplash10-01b9-0960000010-24905027d581989422532016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castacrenin F 20V, Negative-QTOFsplash10-00xr-0921000031-627d3e5deca2de787de32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castacrenin F 40V, Negative-QTOFsplash10-0abd-1941000010-64ffddcd9cb4f6367a282016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castacrenin F 10V, Positive-QTOFsplash10-014i-0090000000-d8842ecb309bfe55cf2d2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castacrenin F 20V, Positive-QTOFsplash10-014i-0090000000-99ee7eec30597505b33c2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castacrenin F 40V, Positive-QTOFsplash10-090r-0900000000-c114e2fceb2306501a502021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castacrenin F 10V, Negative-QTOFsplash10-014i-0090000000-49a436795653e3708d1a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castacrenin F 20V, Negative-QTOFsplash10-014i-0890000000-39d557122dbc5c8e50d12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castacrenin F 40V, Negative-QTOFsplash10-053r-0900000000-81088bef48a15874c6022021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008579
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751203
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .