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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:56 UTC

Update Date

2022-03-07 02:52:30 UTC

HMDB ID

HMDB0030291

Secondary Accession Numbers

HMDB30291

Metabolite Identification

Common Name

Daphniphylline

Description

Daphniphylline belongs to the class of organic compounds known as daphniphylline-type alkaloids. These are alkaloids (or derivatives thereof) from the genus Daphniphyllum, possessing 22 carbon polycyclic fused ring systems with or without the C8 side chain. The C8 unit consists of 6-oxabicyclo[3.2.1]octane or 2,8-dioxabicyclo[3.2.1]octane. Daphniphylline is a very strong basic compound (based on its pKa). Outside of the human body, daphniphylline has been detected, but not quantified in, herbs and spices. This could make daphniphylline a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 09111213252D          

 38 44  0  0  0  0            999 V2000
    0.0007    2.5639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8529    2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948    1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4576    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284    1.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7072    1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542   -1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593   -2.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222   -1.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -1.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306    2.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5317    1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398    3.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199    0.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818    0.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199   -0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345    1.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948   -0.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345   -0.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094   -0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240   -0.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217    0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193   -1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513   -1.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340   -1.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657   -2.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -2.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593   -2.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6137   -3.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564   -3.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7392   -2.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193   -0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340   -1.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340   -1.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564   -1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 38  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 25  1  0  0  0  0
 11 29  1  0  0  0  0
 13 14  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 34  1  0  0  0  0
 25 37  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 31  1  0  0  0  0
 29 37  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END

HMDB0030291
     RDKit          3D
Daphniphylline
 87 93  0  0  0  0  0  0  0  0999 V2000
    3.7516   -0.9748    3.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943   -1.4220    2.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537   -2.2769    2.9957 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022   -0.9074    1.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577   -1.3655    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -0.1344    0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3350   -0.0581    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496    1.4323    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179    1.9785    1.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850    3.4382    1.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1210    3.9612    1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641    3.8405    3.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339    1.1502    2.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1834   -0.2857    2.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3480   -0.7348    0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411   -2.2468    0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7838   -0.4786    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2095   -1.2542   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9886   -0.3335   -1.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8478    0.6379   -1.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972    1.4079   -2.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587    1.3466   -3.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    0.3973   -2.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978   -0.1982   -1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0045    1.4675   -0.4247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1170    0.9459    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842   -1.9693   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -2.5997   -1.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -1.9723   -1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744   -2.8088   -2.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572   -2.6425   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -1.8440    0.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878   -0.6672   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7366    0.1893    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4785   -0.7347   -1.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2171   -0.8150   -2.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784   -0.6215   -1.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7199    0.0618   -0.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725    0.0244    2.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802   -1.6843    2.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969   -0.9763    4.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010   -2.1319    1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6475    0.6937    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446    1.9746   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852    1.9867    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    4.0019    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1211    5.0532    1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8003    3.2028    3.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7067   -2.6098    1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4040   -0.8353    1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3208   -1.4051   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7601   -2.2306   -0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181   -1.0080   -2.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9048    0.1277   -2.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3466    1.0247   -3.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0714    2.4524   -2.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1663    1.0453   -4.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    1.0020   -1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385   -0.4113   -2.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2362   -2.1730   -3.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0850   -0.4628    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1655   -1.5654   -2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0380    0.2062   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891   -1.7296   -3.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2152    0.1047   -3.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960    0.0185   -2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 17 18  1  0
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 21 22  1  0
 22 23  1  0
 23 24  1  0
 20 25  1  0
 25 26  1  0
  5 27  1  0
 27 28  2  0
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 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 15  7  1  0
 26 17  1  0
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  1 39  1  0
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 34 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  0
M  END


  Mrv0541 09111213252D          

 38 44  0  0  0  0            999 V2000
    0.0007    2.5639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8529    2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4094   -0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240   -0.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217    0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193   -1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513   -1.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340   -1.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657   -2.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -2.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593   -2.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6137   -3.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564   -3.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7392   -2.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193   -0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340   -1.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340   -1.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564   -1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 38  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 25  1  0  0  0  0
 11 29  1  0  0  0  0
 13 14  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 34  1  0  0  0  0
 25 37  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 31  1  0  0  0  0
 29 37  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030291

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1CCC2(C)C3CCC45CCCC4C2(CC(OC(C)=O)C(=O)C2(C)COC4(C)CCC2O4)C1N5C3

> <INCHI_IDENTIFIER>
InChI=1S/C32H49NO5/c1-19(2)22-10-13-29(5)21-9-15-31-12-7-8-24(31)32(29,26(22)33(31)17-21)16-23(37-20(3)34)27(35)28(4)18-36-30(6)14-11-25(28)38-30/h19,21-26H,7-18H2,1-6H3

> <INCHI_KEY>
LFLWRPZTBUUBEQ-UHFFFAOYSA-N

> <FORMULA>
C32H49NO5

> <MOLECULAR_WEIGHT>
527.7352

> <EXACT_MASS>
527.361073683

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
59.64178438508647

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl}-3-[1-methyl-14-(propan-2-yl)-12-azapentacyclo[8.6.0.0²,¹³.0³,⁷.0⁷,¹²]hexadecan-2-yl]-1-oxopropan-2-yl acetate

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
5.201202998999999

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.207513803577907

> <JCHEM_PKA_STRONGEST_BASIC>
11.785402443956608

> <JCHEM_POLAR_SURFACE_AREA>
65.07000000000001

> <JCHEM_REFRACTIVITY>
144.82489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.46e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl}-3-{14-isopropyl-1-methyl-12-azapentacyclo[8.6.0.0²,¹³.0³,⁷.0⁷,¹²]hexadecan-2-yl}-1-oxopropan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030291
     RDKit          3D
Daphniphylline
 87 93  0  0  0  0  0  0  0  0999 V2000
    3.7516   -0.9748    3.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943   -1.4220    2.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537   -2.2769    2.9957 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022   -0.9074    1.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577   -1.3655    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -0.1344    0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3350   -0.0581    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496    1.4323    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179    1.9785    1.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850    3.4382    1.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1210    3.9612    1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641    3.8405    3.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339    1.1502    2.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1834   -0.2857    2.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3480   -0.7348    0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411   -2.2468    0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7838   -0.4786    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2095   -1.2542   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9886   -0.3335   -1.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8478    0.6379   -1.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972    1.4079   -2.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587    1.3466   -3.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    0.3973   -2.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978   -0.1982   -1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0045    1.4675   -0.4247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1170    0.9459    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842   -1.9693   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -2.5997   -1.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -1.9723   -1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744   -2.8088   -2.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572   -2.6425   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -1.8440    0.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878   -0.6672   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7366    0.1893    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4785   -0.7347   -1.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2171   -0.8150   -2.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784   -0.6215   -1.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7199    0.0618   -0.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725    0.0244    2.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802   -1.6843    2.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969   -0.9763    4.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010   -2.1319    1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745    0.1158    1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475    0.6937    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446    1.9746   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852    1.9867    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    4.0019    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8819    3.5383    2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211    5.0532    1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4779    3.7511    0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003    3.2028    3.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203    4.9103    3.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460    3.7493    3.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9544    1.6705    3.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220    1.2494    3.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1169   -0.6405    2.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779   -0.9344    2.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691   -2.7141    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067   -2.6098    1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076   -2.7030    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4040   -0.8353    1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3208   -1.4051   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7601   -2.2306   -0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181   -1.0080   -2.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9048    0.1277   -2.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3466    1.0247   -3.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0714    2.4524   -2.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603    2.3896   -3.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663    1.0453   -4.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    1.0020   -1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385   -0.4113   -2.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331   -1.2782   -1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0072    1.0088   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4398    1.4160    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362   -2.1730   -3.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552   -3.4576   -2.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326   -3.5473   -2.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072   -3.2380    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794   -3.4611   -1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0850   -0.4628    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1560    1.0045    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6573    0.5659   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1655   -1.5654   -2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0380    0.2062   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891   -1.7296   -3.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2152    0.1047   -3.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960    0.0185   -2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
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 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
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 25 26  1  0
  5 27  1  0
 27 28  2  0
 27 29  1  0
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 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
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 15  7  1  0
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 24 20  1  0
  1 39  1  0
  1 40  1  0
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  5 42  1  0
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 36 86  1  0
 37 87  1  0
M  END

HEADER    PROTEIN                                 11-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-12         0                                  
HETATM    1  O   UNK     0       0.001   4.786   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.592   4.309   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.297   1.959   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.721   1.523   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.733   2.821   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.320   3.447   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.339  -4.647   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.595  -3.162   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.671  -3.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.348  -2.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.058  -3.026   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.792  -3.580   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.044   4.786   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.859   3.447   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.194   5.797   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.037   1.189   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.899   0.471   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.037  -0.350   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.371   1.959   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.297  -1.120   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.371  -1.120   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.631  -0.350   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.965  -1.120   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.401   0.984   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.836  -2.931   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.082  -3.559   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.170  -2.469   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.483  -5.045   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -0.058  -4.565   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       0.671  -5.399   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.146  -5.653   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.159  -5.797   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.247  -4.709   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.836  -1.392   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.170  -2.161   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.170  -3.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.066  -4.265   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.159  -3.462   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    5   13   15                                             
CONECT    3    4   16   17    6                                             
CONECT    4    3    5                                                       
CONECT    5    2    4                                                       
CONECT    6    1    3   14                                                  
CONECT    7    8   12                                                       
CONECT    8    7   11   26                                                  
CONECT    9   10   30   38   12                                             
CONECT   10    9   11   21   25                                             
CONECT   11    8   10   29                                                  
CONECT   12    7    9                                                       
CONECT   13    2   14                                                       
CONECT   14    6   13                                                       
CONECT   15    2                                                            
CONECT   16    3   18   19                                                  
CONECT   17    3                                                            
CONECT   18   16   20   21                                                  
CONECT   19   16                                                            
CONECT   20   18   22                                                       
CONECT   21   10   18                                                       
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   10   34   37                                                  
CONECT   26    8   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   11   31   37                                                  
CONECT   30    9   31   32                                                  
CONECT   31   29   30                                                       
CONECT   32   30   33                                                       
CONECT   33   32   37                                                       
CONECT   34   25   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   25   29   33   36                                             
CONECT   38    9                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   88    0
END

COMPND    HMDB0030291
HETATM    1  C1  UNL     1       3.752  -0.975   3.113  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.494  -1.422   2.458  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.754  -2.277   2.996  1.00  0.00           O  
HETATM    4  O2  UNL     1       2.102  -0.907   1.232  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.858  -1.365   0.618  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.023  -0.134   0.566  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.335  -0.058   0.068  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.750   1.432   0.178  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.518   1.978   1.505  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.785   3.438   1.671  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.121   3.961   1.416  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.364   3.840   3.091  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.034   1.150   2.652  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.183  -0.286   2.385  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.348  -0.735   0.953  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.241  -2.247   0.992  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.784  -0.479   0.575  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.210  -1.254  -0.651  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.989  -0.333  -1.820  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.848   0.638  -1.601  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.697   1.408  -2.864  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.259   1.347  -3.242  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.581   0.397  -2.273  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.598  -0.198  -1.391  1.00  0.00           C  
HETATM   25  N1  UNL     1      -3.004   1.468  -0.425  1.00  0.00           N  
HETATM   26  C23 UNL     1      -4.117   0.946   0.293  1.00  0.00           C  
HETATM   27  C24 UNL     1       1.284  -1.969  -0.645  1.00  0.00           C  
HETATM   28  O3  UNL     1       0.408  -2.600  -1.301  1.00  0.00           O  
HETATM   29  C25 UNL     1       2.588  -1.972  -1.315  1.00  0.00           C  
HETATM   30  C26 UNL     1       2.474  -2.809  -2.602  1.00  0.00           C  
HETATM   31  C27 UNL     1       3.657  -2.642  -0.502  1.00  0.00           C  
HETATM   32  O4  UNL     1       4.578  -1.844   0.105  1.00  0.00           O  
HETATM   33  C28 UNL     1       4.888  -0.667  -0.472  1.00  0.00           C  
HETATM   34  C29 UNL     1       5.737   0.189   0.449  1.00  0.00           C  
HETATM   35  C30 UNL     1       5.478  -0.735  -1.860  1.00  0.00           C  
HETATM   36  C31 UNL     1       4.217  -0.815  -2.708  1.00  0.00           C  
HETATM   37  C32 UNL     1       3.078  -0.621  -1.732  1.00  0.00           C  
HETATM   38  O5  UNL     1       3.720   0.062  -0.701  1.00  0.00           O  
HETATM   39  H1  UNL     1       4.072   0.024   2.804  1.00  0.00           H  
HETATM   40  H2  UNL     1       4.580  -1.684   2.922  1.00  0.00           H  
HETATM   41  H3  UNL     1       3.597  -0.976   4.237  1.00  0.00           H  
HETATM   42  H4  UNL     1       0.501  -2.132   1.296  1.00  0.00           H  
HETATM   43  H5  UNL     1      -0.075   0.116   1.688  1.00  0.00           H  
HETATM   44  H6  UNL     1       0.647   0.694   0.187  1.00  0.00           H  
HETATM   45  H7  UNL     1      -1.045   1.975  -0.526  1.00  0.00           H  
HETATM   46  H8  UNL     1      -0.385   1.987   1.633  1.00  0.00           H  
HETATM   47  H9  UNL     1      -1.058   4.002   1.013  1.00  0.00           H  
HETATM   48  H10 UNL     1      -3.882   3.538   2.118  1.00  0.00           H  
HETATM   49  H11 UNL     1      -3.121   5.053   1.644  1.00  0.00           H  
HETATM   50  H12 UNL     1      -3.478   3.751   0.395  1.00  0.00           H  
HETATM   51  H13 UNL     1      -1.800   3.203   3.857  1.00  0.00           H  
HETATM   52  H14 UNL     1      -1.620   4.910   3.214  1.00  0.00           H  
HETATM   53  H15 UNL     1      -0.246   3.749   3.123  1.00  0.00           H  
HETATM   54  H16 UNL     1      -2.954   1.671   3.046  1.00  0.00           H  
HETATM   55  H17 UNL     1      -1.322   1.249   3.529  1.00  0.00           H  
HETATM   56  H18 UNL     1      -3.117  -0.641   2.913  1.00  0.00           H  
HETATM   57  H19 UNL     1      -1.378  -0.934   2.846  1.00  0.00           H  
HETATM   58  H20 UNL     1      -3.269  -2.714   1.158  1.00  0.00           H  
HETATM   59  H21 UNL     1      -1.707  -2.610   1.918  1.00  0.00           H  
HETATM   60  H22 UNL     1      -1.908  -2.703   0.065  1.00  0.00           H  
HETATM   61  H23 UNL     1      -4.404  -0.835   1.428  1.00  0.00           H  
HETATM   62  H24 UNL     1      -5.321  -1.405  -0.549  1.00  0.00           H  
HETATM   63  H25 UNL     1      -3.760  -2.231  -0.757  1.00  0.00           H  
HETATM   64  H26 UNL     1      -3.618  -1.008  -2.652  1.00  0.00           H  
HETATM   65  H27 UNL     1      -4.905   0.128  -2.222  1.00  0.00           H  
HETATM   66  H28 UNL     1      -3.347   1.025  -3.700  1.00  0.00           H  
HETATM   67  H29 UNL     1      -3.071   2.452  -2.690  1.00  0.00           H  
HETATM   68  H30 UNL     1      -0.860   2.390  -3.172  1.00  0.00           H  
HETATM   69  H31 UNL     1      -1.166   1.045  -4.290  1.00  0.00           H  
HETATM   70  H32 UNL     1       0.200   1.002  -1.771  1.00  0.00           H  
HETATM   71  H33 UNL     1      -0.138  -0.411  -2.910  1.00  0.00           H  
HETATM   72  H34 UNL     1      -1.833  -1.278  -1.598  1.00  0.00           H  
HETATM   73  H35 UNL     1      -5.007   1.009  -0.401  1.00  0.00           H  
HETATM   74  H36 UNL     1      -4.440   1.416   1.201  1.00  0.00           H  
HETATM   75  H37 UNL     1       2.236  -2.173  -3.471  1.00  0.00           H  
HETATM   76  H38 UNL     1       3.355  -3.458  -2.753  1.00  0.00           H  
HETATM   77  H39 UNL     1       1.633  -3.547  -2.410  1.00  0.00           H  
HETATM   78  H40 UNL     1       3.107  -3.238   0.287  1.00  0.00           H  
HETATM   79  H41 UNL     1       4.179  -3.461  -1.093  1.00  0.00           H  
HETATM   80  H42 UNL     1       6.085  -0.463   1.276  1.00  0.00           H  
HETATM   81  H43 UNL     1       5.156   1.005   0.912  1.00  0.00           H  
HETATM   82  H44 UNL     1       6.657   0.566  -0.058  1.00  0.00           H  
HETATM   83  H45 UNL     1       6.166  -1.565  -2.025  1.00  0.00           H  
HETATM   84  H46 UNL     1       6.038   0.206  -2.040  1.00  0.00           H  
HETATM   85  H47 UNL     1       4.189  -1.730  -3.292  1.00  0.00           H  
HETATM   86  H48 UNL     1       4.215   0.105  -3.364  1.00  0.00           H  
HETATM   87  H49 UNL     1       2.296   0.019  -2.176  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   27   42
CONECT    6    7   43   44
CONECT    7    8   15   24
CONECT    8    9   25   45
CONECT    9   10   13   46
CONECT   10   11   12   47
CONECT   11   48   49   50
CONECT   12   51   52   53
CONECT   13   14   54   55
CONECT   14   15   56   57
CONECT   15   16   17
CONECT   16   58   59   60
CONECT   17   18   26   61
CONECT   18   19   62   63
CONECT   19   20   64   65
CONECT   20   21   24   25
CONECT   21   22   66   67
CONECT   22   23   68   69
CONECT   23   24   70   71
CONECT   24   72
CONECT   25   26
CONECT   26   73   74
CONECT   27   28   28   29
CONECT   29   30   31   37
CONECT   30   75   76   77
CONECT   31   32   78   79
CONECT   32   33
CONECT   33   34   35   38
CONECT   34   80   81   82
CONECT   35   36   83   84
CONECT   36   37   85   86
CONECT   37   38   87
END

HMDB0030291
     RDKit          3D
Daphniphylline
 87 93  0  0  0  0  0  0  0  0999 V2000
    3.7516   -0.9748    3.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943   -1.4220    2.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537   -2.2769    2.9957 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022   -0.9074    1.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577   -1.3655    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -0.1344    0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3350   -0.0581    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496    1.4323    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179    1.9785    1.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850    3.4382    1.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1210    3.9612    1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641    3.8405    3.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339    1.1502    2.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1834   -0.2857    2.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3480   -0.7348    0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411   -2.2468    0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7838   -0.4786    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2095   -1.2542   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9886   -0.3335   -1.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8478    0.6379   -1.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972    1.4079   -2.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587    1.3466   -3.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    0.3973   -2.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978   -0.1982   -1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0045    1.4675   -0.4247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1170    0.9459    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842   -1.9693   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -2.5997   -1.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -1.9723   -1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744   -2.8088   -2.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572   -2.6425   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -1.8440    0.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878   -0.6672   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7366    0.1893    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4785   -0.7347   -1.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2171   -0.8150   -2.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784   -0.6215   -1.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7199    0.0618   -0.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725    0.0244    2.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802   -1.6843    2.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969   -0.9763    4.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010   -2.1319    1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745    0.1158    1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475    0.6937    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446    1.9746   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852    1.9867    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    4.0019    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8819    3.5383    2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211    5.0532    1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4779    3.7511    0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003    3.2028    3.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203    4.9103    3.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460    3.7493    3.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9544    1.6705    3.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220    1.2494    3.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1169   -0.6405    2.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779   -0.9344    2.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691   -2.7141    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067   -2.6098    1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076   -2.7030    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4040   -0.8353    1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3208   -1.4051   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7601   -2.2306   -0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181   -1.0080   -2.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9048    0.1277   -2.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3466    1.0247   -3.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0714    2.4524   -2.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603    2.3896   -3.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663    1.0453   -4.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    1.0020   -1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385   -0.4113   -2.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331   -1.2782   -1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0072    1.0088   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4398    1.4160    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362   -2.1730   -3.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552   -3.4576   -2.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326   -3.5473   -2.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072   -3.2380    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794   -3.4611   -1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0850   -0.4628    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1560    1.0045    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6573    0.5659   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1655   -1.5654   -2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0380    0.2062   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891   -1.7296   -3.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2152    0.1047   -3.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960    0.0185   -2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
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 36 85  1  0
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 37 87  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Daphniphyllamine	HMDB
1-{1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl}-3-[1-methyl-14-(propan-2-yl)-12-azapentacyclo[8.6.0.0²,¹³.0³,⁷.0⁷,¹²]hexadecan-2-yl]-1-oxopropan-2-yl acetic acid	Generator

Chemical Formula

C₃₂H₄₉NO₅

Average Molecular Weight

527.7352

Monoisotopic Molecular Weight

527.361073683

IUPAC Name

1-{1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl}-3-[1-methyl-14-(propan-2-yl)-12-azapentacyclo[8.6.0.0²,¹³.0³,⁷.0⁷,¹²]hexadecan-2-yl]-1-oxopropan-2-yl acetate

Traditional Name

1-{1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl}-3-{14-isopropyl-1-methyl-12-azapentacyclo[8.6.0.0²,¹³.0³,⁷.0⁷,¹²]hexadecan-2-yl}-1-oxopropan-2-yl acetate

CAS Registry Number

15007-67-7

SMILES

CC(C)C1CCC2(C)C3CCC45CCCC4C2(CC(OC(C)=O)C(=O)C2(C)COC4(C)CCC2O4)C1N5C3

InChI Identifier

InChI=1S/C32H49NO5/c1-19(2)22-10-13-29(5)21-9-15-31-12-7-8-24(31)32(29,26(22)33(31)17-21)16-23(37-20(3)34)27(35)28(4)18-36-30(6)14-11-25(28)38-30/h19,21-26H,7-18H2,1-6H3

InChI Key

LFLWRPZTBUUBEQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as daphniphylline-type alkaloids. These are alkaloids (or derivatives thereof) from the genus Daphniphyllum, possessing 22 carbon polycyclic fused ring systems with or without the C8 side chain. The C8 unit consists of 6-oxabicyclo[3.2.1]Octane or 2,8-dioxabicyclo[3.2.1]Octane.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Daphniphylline-type alkaloids

Sub Class

Not Available

Direct Parent

Daphniphylline-type alkaloids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00065 g/L	ALOGPS
logP	4.33	ALOGPS
logP	5.2	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	16.21	ChemAxon
pKa (Strongest Basic)	11.79	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	65.07 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	144.82 m³·mol⁻¹	ChemAxon
Polarizability	59.64 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	221.028	31661259
DarkChem	[M-H]-	211.962	31661259
DeepCCS	[M-2H]-	259.185	30932474
DeepCCS	[M+Na]+	235.259	30932474
AllCCS	[M+H]+	222.1	32859911
AllCCS	[M+H-H2O]+	220.8	32859911
AllCCS	[M+NH4]+	223.3	32859911
AllCCS	[M+Na]+	223.7	32859911
AllCCS	[M-H]-	218.2	32859911
AllCCS	[M+Na-2H]-	220.7	32859911
AllCCS	[M+HCOO]-	223.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Daphniphylline	CC(C)C1CCC2(C)C3CCC45CCCC4C2(CC(OC(C)=O)C(=O)C2(C)COC4(C)CCC2O4)C1N5C3	3671.6	Standard polar	33892256
Daphniphylline	CC(C)C1CCC2(C)C3CCC45CCCC4C2(CC(OC(C)=O)C(=O)C2(C)COC4(C)CCC2O4)C1N5C3	3441.2	Standard non polar	33892256
Daphniphylline	CC(C)C1CCC2(C)C3CCC45CCCC4C2(CC(OC(C)=O)C(=O)C2(C)COC4(C)CCC2O4)C1N5C3	3656.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Daphniphylline,1TMS,isomer #1	CC(=O)OC(CC12C3C(C(C)C)CCC1(C)C1CCC4(CCCC42)N3C1)=C(O[Si](C)(C)C)C1(C)COC2(C)CCC1O2	3633.0	Semi standard non polar	33892256
Daphniphylline,1TMS,isomer #1	CC(=O)OC(CC12C3C(C(C)C)CCC1(C)C1CCC4(CCCC42)N3C1)=C(O[Si](C)(C)C)C1(C)COC2(C)CCC1O2	3700.5	Standard non polar	33892256
Daphniphylline,1TBDMS,isomer #1	CC(=O)OC(CC12C3C(C(C)C)CCC1(C)C1CCC4(CCCC42)N3C1)=C(O[Si](C)(C)C(C)(C)C)C1(C)COC2(C)CCC1O2	3871.3	Semi standard non polar	33892256
Daphniphylline,1TBDMS,isomer #1	CC(=O)OC(CC12C3C(C(C)C)CCC1(C)C1CCC4(CCCC42)N3C1)=C(O[Si](C)(C)C(C)(C)C)C1(C)COC2(C)CCC1O2	3950.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Daphniphylline GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-3911210000-a66ba55b1b9dd5fc5942	2017-09-01	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 - Daphniphylline 10V, Positive-QTOF	splash10-00or-1311790000-698d99a75aaeae2fdaec	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daphniphylline 20V, Positive-QTOF	splash10-000i-1259310000-b9f8d5c7e61c319a63fb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daphniphylline 40V, Positive-QTOF	splash10-000f-9651010000-53fb10c61618a20e70e2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daphniphylline 10V, Negative-QTOF	splash10-004i-5613890000-d70a37239a3f3e429736	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daphniphylline 20V, Negative-QTOF	splash10-0006-3911310000-0097abf1a85ba2b128d7	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daphniphylline 40V, Negative-QTOF	splash10-0a59-9102200000-32cfeefe2bd72c4d57a1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daphniphylline 10V, Positive-QTOF	splash10-00or-0000790000-cde07d951c6cfe63986a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daphniphylline 20V, Positive-QTOF	splash10-004i-4500790000-72b451476abf08e9240c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daphniphylline 40V, Positive-QTOF	splash10-00bc-2950150000-57b104d7b22b3f5c286b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daphniphylline 10V, Negative-QTOF	splash10-0a7i-9000770000-9620183351916cefb32e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daphniphylline 20V, Negative-QTOF	splash10-0a4i-9000320000-9bcdfa18e7bd20650f97	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daphniphylline 40V, Negative-QTOF	splash10-055r-9410020000-8dd442933887b9c830df	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002127

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12309037

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Daphniphylline (HMDB0030291)

MOL for HMDB0030291 (Daphniphylline)

3D MOL for HMDB0030291 (Daphniphylline)

3D SDF for HMDB0030291 (Daphniphylline)

3D-SDF for HMDB0030291 (Daphniphylline)

PDB for HMDB0030291 (Daphniphylline)

3D PDB for HMDB0030291 (Daphniphylline)

SMILES for HMDB0030291 (Daphniphylline)

INCHI for HMDB0030291 (Daphniphylline)

Structure for HMDB0030291 (Daphniphylline)

3D Structure for HMDB0030291 (Daphniphylline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra