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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:51:04 UTC

Update Date

2021-09-26 23:17:44 UTC

HMDB ID

HMDB0259892

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Wilforgine

Description

Wilforgine belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Wilforgine is a moderately basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Wilforgine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Wilforgine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004171512052D          

 61 66  0  0  0  0            999 V2000
    4.0860    4.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845    3.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0126    3.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3561    2.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861    1.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294    1.7163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348    0.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3621    0.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610   -0.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    0.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4713   -0.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471   -1.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712   -0.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7560   -0.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507    0.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887   -0.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502    0.9584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489    1.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5177    1.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372    0.7185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584   -0.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719   -1.1281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257   -0.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022    0.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004    0.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469   -0.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863   -1.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7273   -2.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595   -2.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    1.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8296    1.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6382    1.4765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0839   -0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331    1.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0048    2.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4049    3.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6564    3.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227    3.4495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1920    4.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882    2.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4953    2.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144    2.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028    1.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9012    2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1271    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0121    4.2932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549    5.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448    6.0741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366    5.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    5.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1546    5.9758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180    6.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4104    6.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947    3.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213    3.9365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850    4.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    4.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851    2.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1183    2.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0720    2.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
 18 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 50 54  1  0  0  0  0
 46 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
  2 57  1  0  0  0  0
 57 58  2  0  0  0  0
 55 59  1  0  0  0  0
 18 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
M  END

HMDB0259892
     RDKit          3D
Wilforgine
108113  0  0  0  0  0  0  0  0999 V2000
   -4.9623   -4.0397   -0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -2.5810   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5783   -1.7510   -0.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650   -2.1119   -0.2602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078   -0.7573   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5628   -0.4302   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557   -1.0440    1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9844   -0.9729    2.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845   -0.3454    3.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718   -0.2781    4.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464    0.1757    3.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833   -2.4949    0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7191   -3.3968    1.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058   -4.2713    2.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637   -5.1971    2.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6784   -4.2575    3.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494   -2.8870   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116   -2.2746   -1.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954   -2.9768   -1.8966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9491   -3.7308   -3.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763   -4.4952   -3.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572   -3.7436   -3.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171   -0.8862   -1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225   -0.8846   -0.6804 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   -2.1180   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973   -2.8100   -1.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178   -2.0183    0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   -1.8316   -0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7315   -1.9400    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5057   -2.9406   -0.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4832   -0.7718    0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5985   -1.0097    1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3700    0.0068    1.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9518    1.2888    1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8661    1.5083    0.9434 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1136    0.5251    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9578    0.9521   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557    2.2465   -1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479    3.0055   -1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138    4.5036   -0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538    2.8419   -2.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825    3.2822   -3.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930    2.2602   -2.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016    1.3005   -1.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663    1.8213   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263    3.1873   -0.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536    4.2037    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933    3.9133    1.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135    5.5781    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234    6.7178    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018    7.7775    0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681    7.2834   -0.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611    5.9850   -0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071    1.0984    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0174    1.4969    1.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710    2.2569    1.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865    2.6681    2.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747    2.6006    0.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    0.1772   -2.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2108   -0.2300   -3.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783    0.5892   -2.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1114   -4.6577   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8106   -4.1886   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -4.3244    0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5066   -0.1952   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6022   -0.3388    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671   -0.4715    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6594    0.0119    4.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461    0.4522    5.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447   -1.3110    4.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0991   -2.6807    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4939   -6.0030    3.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5794   -4.5946    3.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3798   -5.5066    1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329   -3.9658   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   -2.4106   -2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1790   -5.4568   -2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727   -4.6636   -4.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0945   -3.9264   -3.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -3.8029   -1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   -2.2165   -2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273   -3.1662   -1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -1.0885    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -2.8442    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9466   -2.0285    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2372   -0.2213    2.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5399    2.0969    2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7317    0.1779   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670    1.0642    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    2.8643   -0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549    2.1478   -2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187    2.7067   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522    4.6816    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412    4.9479   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939    4.9748   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    0.7678   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933    1.7687    0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    6.7456    1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956    8.8081    0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
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 61108  1  0
M  END


  Mrv1533004171512052D          

 61 66  0  0  0  0            999 V2000
    4.0860    4.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845    3.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0126    3.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3561    2.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861    1.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294    1.7163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348    0.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3621    0.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610   -0.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    0.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4713   -0.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471   -1.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8296    1.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6382    1.4765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1331    1.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0048    2.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4049    3.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7227    3.4495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1920    4.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882    2.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4953    2.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144    2.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028    1.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4448    6.0741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7213    3.9365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1183    2.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0720    2.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 19 20  1  0  0  0  0
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 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 30 35  1  0  0  0  0
 18 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
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 41 42  1  0  0  0  0
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 43 44  2  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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  2 57  1  0  0  0  0
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 59 61  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259892

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2=NC=CC=C2C(=O)OCC2(C)OC34C(OC(C)=O)C2C(OC(C)=O)C(OC(C)=O)C3(COC(C)=O)C(OC(C)=O)C(OC(=O)C2=COC=C2)C(OC1=O)C4(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C41H47NO19/c1-19-11-12-27-26(10-9-14-42-27)37(50)54-17-38(7)28-29(55-21(3)44)33(57-23(5)46)40(18-53-20(2)43)34(58-24(6)47)30(59-36(49)25-13-15-52-16-25)32(60-35(19)48)39(8,51)41(40,61-38)31(28)56-22(4)45/h9-10,13-16,19,28-34,51H,11-12,17-18H2,1-8H3

> <INCHI_KEY>
QFIYSPKZWOALMZ-UHFFFAOYSA-N

> <FORMULA>
C41H47NO19

> <MOLECULAR_WEIGHT>
857.815

> <EXACT_MASS>
857.274228297

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
82.90329213255103

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl furan-3-carboxylate

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
0.8530234403333333

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.735259041379905

> <JCHEM_PKA_STRONGEST_BASIC>
2.717392368866875

> <JCHEM_POLAR_SURFACE_AREA>
265.88999999999993

> <JCHEM_REFRACTIVITY>
196.007

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl furan-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259892
     RDKit          3D
Wilforgine
108113  0  0  0  0  0  0  0  0999 V2000
   -4.9623   -4.0397   -0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -2.5810   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5783   -1.7510   -0.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650   -2.1119   -0.2602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078   -0.7573   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5628   -0.4302   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557   -1.0440    1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9844   -0.9729    2.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845   -0.3454    3.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718   -0.2781    4.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464    0.1757    3.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7191   -3.3968    1.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058   -4.2713    2.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637   -5.1971    2.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7116   -2.2746   -1.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954   -2.9768   -1.8966 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3933    3.9133    1.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135    5.5781    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234    6.7178    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018    7.7775    0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681    7.2834   -0.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6071    1.0984    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0174    1.4969    1.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710    2.2569    1.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865    2.6681    2.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747    2.6006    0.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    0.1772   -2.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2108   -0.2300   -3.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783    0.5892   -2.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1114   -4.6577   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8106   -4.1886   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -4.3244    0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5066   -0.1952   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6022   -0.3388    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671   -0.4715    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6594    0.0119    4.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461    0.4522    5.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447   -1.3110    4.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0991   -2.6807    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4939   -6.0030    3.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5794   -4.5946    3.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3798   -5.5066    1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329   -3.9658   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   -2.4106   -2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1790   -5.4568   -2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727   -4.6636   -4.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0945   -3.9264   -3.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -3.8029   -1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   -2.2165   -2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273   -3.1662   -1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -1.0885    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -2.8442    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9466   -2.0285    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2372   -0.2213    2.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5399    2.0969    2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7317    0.1779   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670    1.0642    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    2.8643   -0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549    2.1478   -2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187    2.7067   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522    4.6816    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412    4.9479   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939    4.9748   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    0.7678   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933    1.7687    0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    6.7456    1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956    8.8081    0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    5.3508   -1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4100    1.5254   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037    2.5414    3.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4441    2.0495    3.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8788    3.7542    2.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    0.5901   -4.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204   -1.1445   -3.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2967   -0.1179   -3.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609    1.5238   -3.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       7.627   8.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.318   6.989   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.490   5.871   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.131   4.361   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.001   2.740   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       9.388   3.204   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      10.518   1.859   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.009   0.405   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.141  -0.133   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.492   1.287   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.480  -0.137   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.995  -1.921   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.986  -0.919   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.278  -0.875   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.775   0.120   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.166  -0.270   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.214   1.789   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.331   3.149   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.833   2.067   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.989   1.341   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.842  -0.352   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.681  -2.106   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.101  -1.121   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.364   0.677   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.854   1.020   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.874  -0.971   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.134  -2.939   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.958  -4.382   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.338  -4.435   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.251   2.494   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.149   2.120   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.037   1.446   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.525   2.756   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.490  -0.365   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.982   3.442   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.609   4.544   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.356   6.031   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.959   6.656   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.216   6.439   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.958   8.182   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.831   4.644   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.525   5.072   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.494   3.882   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.352   2.621   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.149   4.856   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.971   5.872   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.756   8.014   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.023   9.763   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.564  11.338   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.682  10.461   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.233   9.938   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.289  11.155   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.154  12.429   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.633  12.000   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.417   5.941   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       3.213   7.348   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       4.825   7.595   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       5.335   9.276   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       1.652   4.565   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.221   5.428   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       0.134   3.905   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   57                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   24                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   35   59                                             
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   15   25                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   18   36   41                                             
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   35   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   41   47   55                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   54                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   50                                                       
CONECT   55   46   56   59                                                  
CONECT   56   55   57                                                       
CONECT   57   56    2   58                                                  
CONECT   58   57                                                            
CONECT   59   55   18   60   61                                             
CONECT   60   59                                                            
CONECT   61   59                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  132    0
END

COMPND    HMDB0259892
HETATM    1  C1  UNL     1      -4.962  -4.040  -0.354  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.645  -2.581  -0.361  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.578  -1.751  -0.460  1.00  0.00           O  
HETATM    4  O2  UNL     1      -3.365  -2.112  -0.260  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.008  -0.757  -0.257  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.563  -0.430  -0.133  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.056  -1.044   1.148  1.00  0.00           C  
HETATM    8  O3  UNL     1      -1.984  -0.973   2.201  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.685  -0.345   3.419  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.672  -0.278   4.510  1.00  0.00           C  
HETATM   11  O4  UNL     1      -0.546   0.176   3.596  1.00  0.00           O  
HETATM   12  C8  UNL     1      -0.683  -2.495   0.969  1.00  0.00           C  
HETATM   13  O5  UNL     1      -1.719  -3.397   1.305  1.00  0.00           O  
HETATM   14  C9  UNL     1      -1.706  -4.271   2.371  1.00  0.00           C  
HETATM   15  C10 UNL     1      -2.864  -5.197   2.647  1.00  0.00           C  
HETATM   16  O6  UNL     1      -0.678  -4.257   3.101  1.00  0.00           O  
HETATM   17  C11 UNL     1      -0.049  -2.887  -0.291  1.00  0.00           C  
HETATM   18  C12 UNL     1      -0.712  -2.275  -1.564  1.00  0.00           C  
HETATM   19  O7  UNL     1      -1.795  -2.977  -1.897  1.00  0.00           O  
HETATM   20  C13 UNL     1      -1.949  -3.731  -3.054  1.00  0.00           C  
HETATM   21  C14 UNL     1      -3.176  -4.495  -3.383  1.00  0.00           C  
HETATM   22  O8  UNL     1      -0.957  -3.744  -3.857  1.00  0.00           O  
HETATM   23  C15 UNL     1      -0.617  -0.886  -1.180  1.00  0.00           C  
HETATM   24  O9  UNL     1       0.723  -0.885  -0.680  1.00  0.00           O  
HETATM   25  C16 UNL     1       1.213  -2.118  -0.518  1.00  0.00           C  
HETATM   26  C17 UNL     1       1.897  -2.810  -1.664  1.00  0.00           C  
HETATM   27  C18 UNL     1       2.218  -2.018   0.598  1.00  0.00           C  
HETATM   28  O10 UNL     1       3.428  -1.832  -0.042  1.00  0.00           O  
HETATM   29  C19 UNL     1       4.731  -1.940   0.149  1.00  0.00           C  
HETATM   30  O11 UNL     1       5.506  -2.941  -0.053  1.00  0.00           O  
HETATM   31  C20 UNL     1       5.483  -0.772   0.673  1.00  0.00           C  
HETATM   32  C21 UNL     1       6.599  -1.010   1.454  1.00  0.00           C  
HETATM   33  C22 UNL     1       7.370   0.007   1.995  1.00  0.00           C  
HETATM   34  C23 UNL     1       6.952   1.289   1.704  1.00  0.00           C  
HETATM   35  N1  UNL     1       5.866   1.508   0.943  1.00  0.00           N  
HETATM   36  C24 UNL     1       5.114   0.525   0.415  1.00  0.00           C  
HETATM   37  C25 UNL     1       3.958   0.952  -0.395  1.00  0.00           C  
HETATM   38  C26 UNL     1       4.156   2.247  -1.146  1.00  0.00           C  
HETATM   39  C27 UNL     1       2.848   3.006  -1.175  1.00  0.00           C  
HETATM   40  C28 UNL     1       3.114   4.504  -0.947  1.00  0.00           C  
HETATM   41  C29 UNL     1       2.054   2.842  -2.392  1.00  0.00           C  
HETATM   42  O12 UNL     1       2.582   3.282  -3.475  1.00  0.00           O  
HETATM   43  O13 UNL     1       0.793   2.260  -2.486  1.00  0.00           O  
HETATM   44  C30 UNL     1       0.302   1.301  -1.607  1.00  0.00           C  
HETATM   45  C31 UNL     1      -0.366   1.821  -0.367  1.00  0.00           C  
HETATM   46  O14 UNL     1      -0.726   3.187  -0.459  1.00  0.00           O  
HETATM   47  C32 UNL     1      -0.354   4.204   0.361  1.00  0.00           C  
HETATM   48  O15 UNL     1       0.393   3.913   1.308  1.00  0.00           O  
HETATM   49  C33 UNL     1      -0.813   5.578   0.134  1.00  0.00           C  
HETATM   50  C34 UNL     1      -0.523   6.718   0.846  1.00  0.00           C  
HETATM   51  C35 UNL     1      -1.202   7.778   0.250  1.00  0.00           C  
HETATM   52  O16 UNL     1      -1.868   7.283  -0.776  1.00  0.00           O  
HETATM   53  C36 UNL     1      -1.661   5.985  -0.874  1.00  0.00           C  
HETATM   54  C37 UNL     1      -1.607   1.098   0.001  1.00  0.00           C  
HETATM   55  O17 UNL     1      -2.017   1.497   1.293  1.00  0.00           O  
HETATM   56  C38 UNL     1      -3.171   2.257   1.535  1.00  0.00           C  
HETATM   57  C39 UNL     1      -3.586   2.668   2.896  1.00  0.00           C  
HETATM   58  O18 UNL     1      -3.875   2.601   0.571  1.00  0.00           O  
HETATM   59  C40 UNL     1      -0.523   0.177  -2.251  1.00  0.00           C  
HETATM   60  C41 UNL     1       0.211  -0.230  -3.487  1.00  0.00           C  
HETATM   61  O19 UNL     1      -1.778   0.589  -2.661  1.00  0.00           O  
HETATM   62  H1  UNL     1      -4.111  -4.658  -0.653  1.00  0.00           H  
HETATM   63  H2  UNL     1      -5.811  -4.189  -1.061  1.00  0.00           H  
HETATM   64  H3  UNL     1      -5.359  -4.324   0.655  1.00  0.00           H  
HETATM   65  H4  UNL     1      -3.507  -0.195  -1.102  1.00  0.00           H  
HETATM   66  H5  UNL     1      -3.602  -0.339   0.621  1.00  0.00           H  
HETATM   67  H6  UNL     1      -0.167  -0.471   1.464  1.00  0.00           H  
HETATM   68  H7  UNL     1      -3.659   0.012   4.146  1.00  0.00           H  
HETATM   69  H8  UNL     1      -2.346   0.452   5.274  1.00  0.00           H  
HETATM   70  H9  UNL     1      -2.745  -1.311   4.928  1.00  0.00           H  
HETATM   71  H10 UNL     1       0.099  -2.681   1.773  1.00  0.00           H  
HETATM   72  H11 UNL     1      -2.494  -6.003   3.289  1.00  0.00           H  
HETATM   73  H12 UNL     1      -3.579  -4.595   3.276  1.00  0.00           H  
HETATM   74  H13 UNL     1      -3.380  -5.507   1.741  1.00  0.00           H  
HETATM   75  H14 UNL     1       0.033  -3.966  -0.359  1.00  0.00           H  
HETATM   76  H15 UNL     1       0.035  -2.411  -2.412  1.00  0.00           H  
HETATM   77  H16 UNL     1      -3.179  -5.457  -2.833  1.00  0.00           H  
HETATM   78  H17 UNL     1      -3.173  -4.664  -4.488  1.00  0.00           H  
HETATM   79  H18 UNL     1      -4.094  -3.926  -3.111  1.00  0.00           H  
HETATM   80  H19 UNL     1       1.424  -3.803  -1.935  1.00  0.00           H  
HETATM   81  H20 UNL     1       2.069  -2.216  -2.553  1.00  0.00           H  
HETATM   82  H21 UNL     1       2.927  -3.166  -1.348  1.00  0.00           H  
HETATM   83  H22 UNL     1       2.079  -1.089   1.228  1.00  0.00           H  
HETATM   84  H23 UNL     1       2.143  -2.844   1.321  1.00  0.00           H  
HETATM   85  H24 UNL     1       6.947  -2.028   1.696  1.00  0.00           H  
HETATM   86  H25 UNL     1       8.237  -0.221   2.602  1.00  0.00           H  
HETATM   87  H26 UNL     1       7.540   2.097   2.116  1.00  0.00           H  
HETATM   88  H27 UNL     1       3.732   0.178  -1.157  1.00  0.00           H  
HETATM   89  H28 UNL     1       3.067   1.064   0.233  1.00  0.00           H  
HETATM   90  H29 UNL     1       4.838   2.864  -0.497  1.00  0.00           H  
HETATM   91  H30 UNL     1       4.655   2.148  -2.103  1.00  0.00           H  
HETATM   92  H31 UNL     1       2.319   2.707  -0.246  1.00  0.00           H  
HETATM   93  H32 UNL     1       3.452   4.682   0.097  1.00  0.00           H  
HETATM   94  H33 UNL     1       3.741   4.948  -1.711  1.00  0.00           H  
HETATM   95  H34 UNL     1       2.094   4.975  -1.004  1.00  0.00           H  
HETATM   96  H35 UNL     1       1.219   0.768  -1.262  1.00  0.00           H  
HETATM   97  H36 UNL     1       0.293   1.769   0.526  1.00  0.00           H  
HETATM   98  H37 UNL     1       0.126   6.746   1.717  1.00  0.00           H  
HETATM   99  H38 UNL     1      -1.196   8.808   0.554  1.00  0.00           H  
HETATM  100  H39 UNL     1      -2.094   5.351  -1.632  1.00  0.00           H  
HETATM  101  H40 UNL     1      -2.410   1.525  -0.685  1.00  0.00           H  
HETATM  102  H41 UNL     1      -2.704   2.541   3.552  1.00  0.00           H  
HETATM  103  H42 UNL     1      -4.444   2.049   3.193  1.00  0.00           H  
HETATM  104  H43 UNL     1      -3.879   3.754   2.826  1.00  0.00           H  
HETATM  105  H44 UNL     1      -0.017   0.590  -4.243  1.00  0.00           H  
HETATM  106  H45 UNL     1      -0.120  -1.144  -3.965  1.00  0.00           H  
HETATM  107  H46 UNL     1       1.297  -0.118  -3.323  1.00  0.00           H  
HETATM  108  H47 UNL     1      -1.761   1.524  -3.032  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   65   66
CONECT    6    7   23   54
CONECT    7    8   12   67
CONECT    8    9
CONECT    9   10   11   11
CONECT   10   68   69   70
CONECT   12   13   17   71
CONECT   13   14
CONECT   14   15   16   16
CONECT   15   72   73   74
CONECT   17   18   25   75
CONECT   18   19   23   76
CONECT   19   20
CONECT   20   21   22   22
CONECT   21   77   78   79
CONECT   23   24   59
CONECT   24   25
CONECT   25   26   27
CONECT   26   80   81   82
CONECT   27   28   83   84
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32   32   36
CONECT   32   33   85
CONECT   33   34   34   86
CONECT   34   35   87
CONECT   35   36   36
CONECT   36   37
CONECT   37   38   88   89
CONECT   38   39   90   91
CONECT   39   40   41   92
CONECT   40   93   94   95
CONECT   41   42   42   43
CONECT   43   44
CONECT   44   45   59   96
CONECT   45   46   54   97
CONECT   46   47
CONECT   47   48   48   49
CONECT   49   50   53   53
CONECT   50   51   51   98
CONECT   51   52   99
CONECT   52   53
CONECT   53  100
CONECT   54   55  101
CONECT   55   56
CONECT   56   57   58   58
CONECT   57  102  103  104
CONECT   59   60   61
CONECT   60  105  106  107
CONECT   61  108
END

HMDB0259892
     RDKit          3D
Wilforgine
108113  0  0  0  0  0  0  0  0999 V2000
   -4.9623   -4.0397   -0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -2.5810   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5783   -1.7510   -0.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650   -2.1119   -0.2602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078   -0.7573   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5628   -0.4302   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557   -1.0440    1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9844   -0.9729    2.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845   -0.3454    3.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718   -0.2781    4.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464    0.1757    3.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833   -2.4949    0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7191   -3.3968    1.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058   -4.2713    2.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637   -5.1971    2.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6784   -4.2575    3.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494   -2.8870   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116   -2.2746   -1.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954   -2.9768   -1.8966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9491   -3.7308   -3.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763   -4.4952   -3.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572   -3.7436   -3.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171   -0.8862   -1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225   -0.8846   -0.6804 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   -2.1180   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973   -2.8100   -1.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178   -2.0183    0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   -1.8316   -0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7315   -1.9400    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5057   -2.9406   -0.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4832   -0.7718    0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5985   -1.0097    1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3700    0.0068    1.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9518    1.2888    1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8661    1.5083    0.9434 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1136    0.5251    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9578    0.9521   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557    2.2465   -1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479    3.0055   -1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138    4.5036   -0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538    2.8419   -2.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825    3.2822   -3.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930    2.2602   -2.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016    1.3005   -1.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663    1.8213   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263    3.1873   -0.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536    4.2037    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933    3.9133    1.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135    5.5781    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234    6.7178    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018    7.7775    0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681    7.2834   -0.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611    5.9850   -0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071    1.0984    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0174    1.4969    1.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710    2.2569    1.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865    2.6681    2.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747    2.6006    0.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    0.1772   -2.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2108   -0.2300   -3.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783    0.5892   -2.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1114   -4.6577   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8106   -4.1886   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -4.3244    0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5066   -0.1952   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6022   -0.3388    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671   -0.4715    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6594    0.0119    4.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461    0.4522    5.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447   -1.3110    4.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0991   -2.6807    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4939   -6.0030    3.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5794   -4.5946    3.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3798   -5.5066    1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329   -3.9658   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   -2.4106   -2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1790   -5.4568   -2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727   -4.6636   -4.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0945   -3.9264   -3.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -3.8029   -1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   -2.2165   -2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273   -3.1662   -1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -1.0885    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -2.8442    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9466   -2.0285    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2372   -0.2213    2.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5399    2.0969    2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7317    0.1779   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670    1.0642    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    2.8643   -0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549    2.1478   -2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187    2.7067   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522    4.6816    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412    4.9479   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939    4.9748   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    0.7678   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933    1.7687    0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    6.7456    1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956    8.8081    0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    5.3508   -1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4100    1.5254   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037    2.5414    3.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4441    2.0495    3.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8788    3.7542    2.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    0.5901   -4.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204   -1.1445   -3.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2967   -0.1179   -3.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609    1.5238   -3.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₁H₄₇NO₁₉

Average Molecular Weight

857.815

Monoisotopic Molecular Weight

857.274228297

IUPAC Name

20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl furan-3-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1CCC2=NC=CC=C2C(=O)OCC2(C)OC34C(OC(C)=O)C2C(OC(C)=O)C(OC(C)=O)C3(COC(C)=O)C(OC(C)=O)C(OC(=O)C2=COC=C2)C(OC1=O)C4(C)O

InChI Identifier

InChI=1S/C41H47NO19/c1-19-11-12-27-26(10-9-14-42-27)37(50)54-17-38(7)28-29(55-21(3)44)33(57-23(5)46)40(18-53-20(2)43)34(58-24(6)47)30(59-36(49)25-13-15-52-16-25)32(60-35(19)48)39(8,51)41(40,61-38)31(28)56-22(4)45/h9-10,13-16,19,28-34,51H,11-12,17-18H2,1-8H3

InChI Key

QFIYSPKZWOALMZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Agarofuran
Sesquiterpenoid
Furoic acid ester
Pyridine carboxylic acid
Furoic acid or derivatives
Furan-3-carboxylic acid ester
Furan-3-carboxylic acid or derivatives
Oxepane
Pyridine
Monosaccharide
Cyclic alcohol
Furan
Heteroaromatic compound
Tetrahydrofuran
Tertiary alcohol
Lactone
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organic oxide
Alcohol
Organopnictogen compound
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

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
logP	2.34	ALOGPS
logP	0.85	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.74	ChemAxon
pKa (Strongest Basic)	2.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	265.89 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	196.01 m³·mol⁻¹	ChemAxon
Polarizability	82.9 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	270.45	32859911
AllCCS	[M+H-H2O]+	270.398	32859911
AllCCS	[M+Na]+	270.452	32859911
AllCCS	[M+NH4]+	270.457	32859911
AllCCS	[M-H]-	261.026	32859911
AllCCS	[M+Na-2H]-	265.559	32859911
AllCCS	[M+HCOO]-	270.586	32859911
DeepCCS	[M-2H]-	299.812	30932474
DeepCCS	[M+Na]+	273.842	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Wilforgine	CC1CCC2=NC=CC=C2C(=O)OCC2(C)OC34C(OC(C)=O)C2C(OC(C)=O)C(OC(C)=O)C3(COC(C)=O)C(OC(C)=O)C(OC(=O)C2=COC=C2)C(OC1=O)C4(C)O	6890.7	Standard polar	33892256
Wilforgine	CC1CCC2=NC=CC=C2C(=O)OCC2(C)OC34C(OC(C)=O)C2C(OC(C)=O)C(OC(C)=O)C3(COC(C)=O)C(OC(C)=O)C(OC(=O)C2=COC=C2)C(OC1=O)C4(C)O	4724.3	Standard non polar	33892256
Wilforgine	CC1CCC2=NC=CC=C2C(=O)OCC2(C)OC34C(OC(C)=O)C2C(OC(C)=O)C(OC(C)=O)C3(COC(C)=O)C(OC(C)=O)C(OC(=O)C2=COC=C2)C(OC1=O)C4(C)O	5201.1	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

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

14108469

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Wilforgine (HMDB0259892)

MOL for HMDB0259892 (Wilforgine)

3D MOL for HMDB0259892 (Wilforgine)

3D SDF for HMDB0259892 (Wilforgine)

3D-SDF for HMDB0259892 (Wilforgine)

PDB for HMDB0259892 (Wilforgine)

3D PDB for HMDB0259892 (Wilforgine)

SMILES for HMDB0259892 (Wilforgine)

INCHI for HMDB0259892 (Wilforgine)

Structure for HMDB0259892 (Wilforgine)

3D Structure for HMDB0259892 (Wilforgine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized