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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:37:23 UTC

Update Date

2022-03-07 02:56:50 UTC

HMDB ID

HMDB0040991

Secondary Accession Numbers

HMDB40991

Metabolite Identification

Common Name

Ternatin

Description

Ternatin belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. Thus, ternatin is considered to be a flavonoid. Based on a literature review a significant number of articles have been published on Ternatin.

Structure

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


  Mrv0541 09121202372D          

 52 52  0  0  0  0            999 V2000
    3.3748   -1.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7536   -0.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639    0.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399   -0.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -2.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248   -2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8227   -1.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433   -2.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8399    0.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6159    0.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679   -2.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2801   -1.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041   -2.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370   -2.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248    4.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0466    3.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945    3.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    3.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317    1.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659    2.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639    2.9872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6159   -1.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399   -1.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071   -2.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6679   -4.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0466   -3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486   -4.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9954   -0.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748    0.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5214    0.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885   -0.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645   -0.9693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1419    1.9782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5214   -1.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227   -1.2795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5214    0.9699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885    1.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021    2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576    3.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693    4.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2713   -2.0557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2713   -2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9173    1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639    0.9699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9782   -0.9693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268    2.6762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453    2.9872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104    3.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885    4.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1336    3.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7543    3.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 46  1  0  0  0  0
  3  4  2  0  0  0  0
  3 45  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  2  0  0  0  0
  7 46  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  2  0  0  0  0
 13 42  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  2  0  0  0  0
 17 47  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  2  0  0  0  0
 21 48  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 37  1  0  0  0  0
 32 33  2  0  0  0  0
 32 36  1  0  0  0  0
 34 38  2  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 47  1  0  0  0  0
 40 41  1  0  0  0  0
 40 51  1  0  0  0  0
 42 43  1  0  0  0  0
 44 45  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

HMDB0040991
     RDKit          3D
Ternatin
119119  0  0  0  0  0  0  0  0999 V2000
    4.2166    5.3993   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    4.5350    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7173    3.1043    0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7847    2.3348    2.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    2.5198   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406    1.2001   -0.5703 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815   -0.0074   -0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680   -0.5625   -1.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816   -0.7959    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3601   -2.0120    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067   -2.6119    1.7809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286   -1.7712    1.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7392   -1.1569    0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1406   -3.1454    2.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -1.1650   -0.3428 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -1.9973   -1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711   -1.4151   -2.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193   -3.4515   -1.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223   -3.8820   -2.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451   -4.2713   -0.4336 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979   -5.2888   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157   -4.0776    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0445   -4.3382    1.6228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935   -3.5750   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8772   -4.5671   -1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3672   -3.4887    0.8759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498   -4.7232    1.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442   -2.2602    1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1233   -2.0947    2.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -1.0295    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5925   -0.9817    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1558   -2.2265   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6797   -2.0479   -0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087   -2.4494   -1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959    0.1296    1.2131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245    1.3085    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330    1.6563    1.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5862    2.1101   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842    3.4086    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1272    3.1635    1.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3782    2.5075    0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5235    4.5391    1.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864    2.5024   -1.5001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7722    3.3842   -2.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383    2.2436   -2.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970    1.6782   -3.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    2.4037   -1.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026    3.1035   -2.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    3.0822   -0.5519 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704    4.2502   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    2.7271    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174    2.5730    1.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542    5.3541   -0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330    5.0270   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5328    6.4355    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1041    4.9873    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884    4.4983    1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7258    3.1749    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771    2.9174    2.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2184    1.3599    1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358    2.0365    2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9141    3.1218   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.1974   -0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035   -0.1539    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460   -2.7393    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720   -1.8854    2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4143   -1.1346    2.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5748   -1.2339   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7144   -1.7456    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9445   -0.1008    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2281   -3.0006    2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139   -3.8319    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5451   -3.5042    2.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573   -0.6699    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624   -3.7920   -2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942   -3.2137   -2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437   -3.9634   -3.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7533   -4.9226   -2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431   -5.0027   -0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042   -6.1951   -0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739   -5.6371    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942   -2.5927   -0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619   -5.3956   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0113   -4.0549   -2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592   -4.9818   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828   -5.5195    1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240   -4.5440    2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7646   -5.0792    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972   -1.0768   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0106   -0.1380   -0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9640   -0.9558    1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9849   -3.0662    0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1231   -2.1618    0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9088   -1.1208   -0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0476   -2.8878   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5703   -3.5551   -1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4586   -2.1535   -2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7606   -1.9627   -1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7183   -0.0007    2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503    1.6322   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556    4.1409   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529    3.9162    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086    2.6238    2.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4865    1.5434    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3030    3.0711    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4093    2.2268   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7410    4.9611    2.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7604    5.2185    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4947    4.3914    2.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313    4.4485   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513    3.1157   -3.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8299    3.2329   -2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    1.3728   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145    3.0040   -3.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 09121202372D          

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M  END
> <DATABASE_ID>
HMDB0040991

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C1NC(=O)C(NC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C(C)N(C)C1=O)C(O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C37H67N7O8/c1-16-22(8)28-37(52)43(14)25(11)35(50)44(15)27(18-20(4)5)32(47)38-26(17-19(2)3)36(51)42(13)24(10)34(49)41(12)23(9)31(46)40-29(33(48)39-28)30(45)21(6)7/h19-30,45H,16-18H2,1-15H3,(H,38,47)(H,39,48)(H,40,46)

> <INCHI_KEY>
ZMFVAIFXJWEOMH-UHFFFAOYSA-N

> <FORMULA>
C37H67N7O8

> <MOLECULAR_WEIGHT>
737.97

> <EXACT_MASS>
737.505112155

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
81.5053017259822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-(butan-2-yl)-18-(1-hydroxy-2-methylpropyl)-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
1.2365157596666672

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.296241587031794

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.81086417534682

> <JCHEM_PKA_STRONGEST_BASIC>
-2.803079480984418

> <JCHEM_POLAR_SURFACE_AREA>
188.76999999999998

> <JCHEM_REFRACTIVITY>
196.57050000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18-(1-hydroxy-2-methylpropyl)-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-15-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040991
     RDKit          3D
Ternatin
119119  0  0  0  0  0  0  0  0999 V2000
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    3.3601   -2.0120    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067   -2.6119    1.7809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286   -1.7712    1.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9720   -1.8854    2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4143   -1.1346    2.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7144   -1.7456    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9445   -0.1008    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2281   -3.0006    2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139   -3.8319    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5573   -0.6699    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1619   -5.3956   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0113   -4.0549   -2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592   -4.9818   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828   -5.5195    1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5703   -3.5551   -1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4586   -2.1535   -2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7606   -1.9627   -1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5503    1.6322   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556    4.1409   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529    3.9162    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086    2.6238    2.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4865    1.5434    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3030    3.0711    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4093    2.2268   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7410    4.9611    2.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7604    5.2185    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4947    4.3914    2.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313    4.4485   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513    3.1157   -3.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8299    3.2329   -2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    1.3728   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145    3.0040   -3.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    2.6179   -3.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    4.1889   -2.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547    4.3206   -0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    4.1587    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914    5.2075   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  9 15  1  0
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M  END

HEADER    PROTEIN                                 12-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-12         0                                  
HETATM    1  C   UNK     0       6.300  -2.100   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.140  -1.230   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.719   0.219   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.168  -0.072   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.534  -5.575   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.100  -4.126   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.402  -3.258   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.561  -4.126   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -7.168   1.665   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.616   1.665   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.113  -4.705   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.390  -3.258   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.941  -3.837   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.376  -5.430   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.100   7.748   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.954   6.155   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.363   6.009   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.072   7.458   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.733   3.983   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.286   3.258   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.416   4.562   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.719   5.576   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.616  -3.113   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.168  -3.258   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.733  -4.705   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.113  -8.037   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.954  -6.878   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.651  -7.603   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.458  -0.795   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.300   0.363   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.707   0.363   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.272  -1.085   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.720  -1.809   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.865   3.693   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.707  -3.402   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      -3.402  -2.388   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      -4.707   1.810   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      -4.272   3.113   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.244   5.430   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.534   6.589   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.809   7.893   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0       0.506  -3.837   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       0.506  -5.430   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.312   1.955   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       5.719   1.810   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0       3.693  -1.809   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      -0.797   4.996   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0       3.258   5.576   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       4.126   6.879   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.272   8.037   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.983   6.879   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.141   6.009   0.000  0.00  0.00           C+0
CONECT    1    2   24                                                       
CONECT    2    1    3   46                                                  
CONECT    3    2    4   45                                                  
CONECT    4    3                                                            
CONECT    5    6   27                                                       
CONECT    6    5    7   42                                                  
CONECT    7    6    8   46                                                  
CONECT    8    7                                                            
CONECT    9   10   30                                                       
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12   11   13   36                                                  
CONECT   13   12   14   42                                                  
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16   15   17   48                                                  
CONECT   17   16   18   47                                                  
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20   19   21   45                                                  
CONECT   21   20   22   48                                                  
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24    1   23   25                                                  
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27    5   26   28                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30    9   29   31                                                  
CONECT   31   30   32   37                                                  
CONECT   32   31   33   36                                                  
CONECT   33   32                                                            
CONECT   34   38                                                            
CONECT   35   36                                                            
CONECT   36   12   32   35                                                  
CONECT   37   31   38                                                       
CONECT   38   34   37   39                                                  
CONECT   39   38   40   47                                                  
CONECT   40   39   41   51                                                  
CONECT   41   40                                                            
CONECT   42    6   13   43                                                  
CONECT   43   42                                                            
CONECT   44   45                                                            
CONECT   45    3   20   44                                                  
CONECT   46    2    7                                                       
CONECT   47   17   39                                                       
CONECT   48   16   21   49                                                  
CONECT   49   48                                                            
CONECT   50   51                                                            
CONECT   51   40   50   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  104    0
END

COMPND    HMDB0040991
HETATM    1  C1  UNL     1       4.217   5.399  -0.124  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.310   4.535   1.115  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.717   3.104   0.742  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.785   2.335   2.015  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.702   2.520  -0.245  1.00  0.00           C  
HETATM    6  N1  UNL     1       4.141   1.200  -0.570  1.00  0.00           N  
HETATM    7  C6  UNL     1       3.481  -0.007  -0.705  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.568  -0.562  -1.873  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.682  -0.796   0.243  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.360  -2.012   0.809  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.507  -2.612   1.781  1.00  0.00           O  
HETATM   12  C9  UNL     1       4.629  -1.771   1.581  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.739  -1.157   0.796  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.141  -3.145   2.069  1.00  0.00           C  
HETATM   15  N2  UNL     1       1.379  -1.165  -0.343  1.00  0.00           N  
HETATM   16  C12 UNL     1       1.053  -1.997  -1.378  1.00  0.00           C  
HETATM   17  O3  UNL     1       0.471  -1.415  -2.395  1.00  0.00           O  
HETATM   18  C13 UNL     1       1.219  -3.452  -1.595  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.422  -3.882  -2.346  1.00  0.00           C  
HETATM   20  N3  UNL     1       1.045  -4.271  -0.434  1.00  0.00           N  
HETATM   21  C15 UNL     1       1.998  -5.289  -0.097  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.116  -4.078   0.396  1.00  0.00           C  
HETATM   23  O4  UNL     1      -0.044  -4.338   1.623  1.00  0.00           O  
HETATM   24  C17 UNL     1      -1.394  -3.575  -0.183  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.877  -4.567  -1.221  1.00  0.00           C  
HETATM   26  N4  UNL     1      -2.367  -3.489   0.876  1.00  0.00           N  
HETATM   27  C19 UNL     1      -2.850  -4.723   1.470  1.00  0.00           C  
HETATM   28  C20 UNL     1      -2.844  -2.260   1.340  1.00  0.00           C  
HETATM   29  O5  UNL     1      -3.123  -2.095   2.559  1.00  0.00           O  
HETATM   30  C21 UNL     1      -3.079  -1.029   0.494  1.00  0.00           C  
HETATM   31  C22 UNL     1      -4.592  -0.982   0.409  1.00  0.00           C  
HETATM   32  C23 UNL     1      -5.156  -2.226  -0.230  1.00  0.00           C  
HETATM   33  C24 UNL     1      -6.680  -2.048  -0.256  1.00  0.00           C  
HETATM   34  C25 UNL     1      -4.709  -2.449  -1.626  1.00  0.00           C  
HETATM   35  N5  UNL     1      -2.596   0.130   1.213  1.00  0.00           N  
HETATM   36  C26 UNL     1      -2.024   1.308   0.708  1.00  0.00           C  
HETATM   37  O6  UNL     1      -0.933   1.656   1.225  1.00  0.00           O  
HETATM   38  C27 UNL     1      -2.586   2.110  -0.318  1.00  0.00           C  
HETATM   39  C28 UNL     1      -3.084   3.409   0.351  1.00  0.00           C  
HETATM   40  C29 UNL     1      -4.127   3.163   1.403  1.00  0.00           C  
HETATM   41  C30 UNL     1      -5.378   2.507   0.966  1.00  0.00           C  
HETATM   42  C31 UNL     1      -4.524   4.539   1.961  1.00  0.00           C  
HETATM   43  N6  UNL     1      -1.886   2.502  -1.500  1.00  0.00           N  
HETATM   44  C32 UNL     1      -2.772   3.384  -2.333  1.00  0.00           C  
HETATM   45  C33 UNL     1      -0.638   2.244  -2.036  1.00  0.00           C  
HETATM   46  O7  UNL     1      -0.697   1.678  -3.225  1.00  0.00           O  
HETATM   47  C34 UNL     1       0.771   2.404  -1.696  1.00  0.00           C  
HETATM   48  C35 UNL     1       1.503   3.103  -2.878  1.00  0.00           C  
HETATM   49  N7  UNL     1       1.191   3.082  -0.552  1.00  0.00           N  
HETATM   50  C36 UNL     1       0.370   4.250  -0.139  1.00  0.00           C  
HETATM   51  C37 UNL     1       2.335   2.727   0.210  1.00  0.00           C  
HETATM   52  O8  UNL     1       2.117   2.573   1.483  1.00  0.00           O  
HETATM   53  H1  UNL     1       3.254   5.354  -0.635  1.00  0.00           H  
HETATM   54  H2  UNL     1       5.033   5.027  -0.810  1.00  0.00           H  
HETATM   55  H3  UNL     1       4.533   6.435   0.137  1.00  0.00           H  
HETATM   56  H4  UNL     1       5.104   4.987   1.759  1.00  0.00           H  
HETATM   57  H5  UNL     1       3.388   4.498   1.694  1.00  0.00           H  
HETATM   58  H6  UNL     1       5.726   3.175   0.303  1.00  0.00           H  
HETATM   59  H7  UNL     1       4.477   2.917   2.908  1.00  0.00           H  
HETATM   60  H8  UNL     1       4.218   1.360   1.957  1.00  0.00           H  
HETATM   61  H9  UNL     1       5.836   2.037   2.197  1.00  0.00           H  
HETATM   62  H10 UNL     1       3.914   3.122  -1.192  1.00  0.00           H  
HETATM   63  H11 UNL     1       5.209   1.197  -0.758  1.00  0.00           H  
HETATM   64  H12 UNL     1       2.504  -0.154   1.166  1.00  0.00           H  
HETATM   65  H13 UNL     1       3.646  -2.739   0.020  1.00  0.00           H  
HETATM   66  H14 UNL     1       1.972  -1.885   2.158  1.00  0.00           H  
HETATM   67  H15 UNL     1       4.414  -1.135   2.482  1.00  0.00           H  
HETATM   68  H16 UNL     1       5.575  -1.234  -0.289  1.00  0.00           H  
HETATM   69  H17 UNL     1       6.714  -1.746   0.944  1.00  0.00           H  
HETATM   70  H18 UNL     1       5.945  -0.101   1.077  1.00  0.00           H  
HETATM   71  H19 UNL     1       6.228  -3.001   2.312  1.00  0.00           H  
HETATM   72  H20 UNL     1       5.114  -3.832   1.195  1.00  0.00           H  
HETATM   73  H21 UNL     1       4.545  -3.504   2.915  1.00  0.00           H  
HETATM   74  H22 UNL     1       0.557  -0.670   0.151  1.00  0.00           H  
HETATM   75  H23 UNL     1       0.362  -3.792  -2.281  1.00  0.00           H  
HETATM   76  H24 UNL     1       3.294  -3.214  -2.265  1.00  0.00           H  
HETATM   77  H25 UNL     1       2.244  -3.963  -3.465  1.00  0.00           H  
HETATM   78  H26 UNL     1       2.753  -4.923  -2.069  1.00  0.00           H  
HETATM   79  H27 UNL     1       3.043  -5.003  -0.080  1.00  0.00           H  
HETATM   80  H28 UNL     1       1.904  -6.195  -0.738  1.00  0.00           H  
HETATM   81  H29 UNL     1       1.774  -5.637   0.960  1.00  0.00           H  
HETATM   82  H30 UNL     1      -1.294  -2.593  -0.637  1.00  0.00           H  
HETATM   83  H31 UNL     1      -1.162  -5.396  -1.369  1.00  0.00           H  
HETATM   84  H32 UNL     1      -2.011  -4.055  -2.187  1.00  0.00           H  
HETATM   85  H33 UNL     1      -2.859  -4.982  -0.898  1.00  0.00           H  
HETATM   86  H34 UNL     1      -2.083  -5.520   1.466  1.00  0.00           H  
HETATM   87  H35 UNL     1      -3.124  -4.544   2.544  1.00  0.00           H  
HETATM   88  H36 UNL     1      -3.765  -5.079   0.959  1.00  0.00           H  
HETATM   89  H37 UNL     1      -2.597  -1.077  -0.473  1.00  0.00           H  
HETATM   90  H38 UNL     1      -5.011  -0.138  -0.122  1.00  0.00           H  
HETATM   91  H39 UNL     1      -4.964  -0.956   1.453  1.00  0.00           H  
HETATM   92  H40 UNL     1      -4.985  -3.066   0.464  1.00  0.00           H  
HETATM   93  H41 UNL     1      -7.123  -2.162   0.736  1.00  0.00           H  
HETATM   94  H42 UNL     1      -6.909  -1.121  -0.783  1.00  0.00           H  
HETATM   95  H43 UNL     1      -7.048  -2.888  -0.918  1.00  0.00           H  
HETATM   96  H44 UNL     1      -4.570  -3.555  -1.782  1.00  0.00           H  
HETATM   97  H45 UNL     1      -5.459  -2.154  -2.402  1.00  0.00           H  
HETATM   98  H46 UNL     1      -3.761  -1.963  -1.895  1.00  0.00           H  
HETATM   99  H47 UNL     1      -2.718  -0.001   2.290  1.00  0.00           H  
HETATM  100  H48 UNL     1      -3.550   1.632  -0.659  1.00  0.00           H  
HETATM  101  H49 UNL     1      -3.456   4.141  -0.393  1.00  0.00           H  
HETATM  102  H50 UNL     1      -2.253   3.916   0.883  1.00  0.00           H  
HETATM  103  H51 UNL     1      -3.709   2.624   2.274  1.00  0.00           H  
HETATM  104  H52 UNL     1      -5.486   1.543   1.507  1.00  0.00           H  
HETATM  105  H53 UNL     1      -6.303   3.071   1.241  1.00  0.00           H  
HETATM  106  H54 UNL     1      -5.409   2.227  -0.129  1.00  0.00           H  
HETATM  107  H55 UNL     1      -3.741   4.961   2.607  1.00  0.00           H  
HETATM  108  H56 UNL     1      -4.760   5.218   1.094  1.00  0.00           H  
HETATM  109  H57 UNL     1      -5.495   4.391   2.476  1.00  0.00           H  
HETATM  110  H58 UNL     1      -2.531   4.448  -2.164  1.00  0.00           H  
HETATM  111  H59 UNL     1      -2.651   3.116  -3.426  1.00  0.00           H  
HETATM  112  H60 UNL     1      -3.830   3.233  -2.161  1.00  0.00           H  
HETATM  113  H61 UNL     1       1.215   1.373  -1.743  1.00  0.00           H  
HETATM  114  H62 UNL     1       0.814   3.004  -3.738  1.00  0.00           H  
HETATM  115  H63 UNL     1       2.441   2.618  -3.128  1.00  0.00           H  
HETATM  116  H64 UNL     1       1.591   4.189  -2.664  1.00  0.00           H  
HETATM  117  H65 UNL     1      -0.555   4.321  -0.741  1.00  0.00           H  
HETATM  118  H66 UNL     1       0.162   4.159   0.948  1.00  0.00           H  
HETATM  119  H67 UNL     1       0.891   5.208  -0.274  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   56   57
CONECT    3    4    5   58
CONECT    4   59   60   61
CONECT    5    6   51   62
CONECT    6    7   63
CONECT    7    8    8    9
CONECT    9   10   15   64
CONECT   10   11   12   65
CONECT   11   66
CONECT   12   13   14   67
CONECT   13   68   69   70
CONECT   14   71   72   73
CONECT   15   16   74
CONECT   16   17   17   18
CONECT   18   19   20   75
CONECT   19   76   77   78
CONECT   20   21   22
CONECT   21   79   80   81
CONECT   22   23   23   24
CONECT   24   25   26   82
CONECT   25   83   84   85
CONECT   26   27   28
CONECT   27   86   87   88
CONECT   28   29   29   30
CONECT   30   31   35   89
CONECT   31   32   90   91
CONECT   32   33   34   92
CONECT   33   93   94   95
CONECT   34   96   97   98
CONECT   35   36   99
CONECT   36   37   37   38
CONECT   38   39   43  100
CONECT   39   40  101  102
CONECT   40   41   42  103
CONECT   41  104  105  106
CONECT   42  107  108  109
CONECT   43   44   45
CONECT   44  110  111  112
CONECT   45   46   46   47
CONECT   47   48   49  113
CONECT   48  114  115  116
CONECT   49   50   51
CONECT   50  117  118  119
CONECT   51   52   52
END

HMDB0040991
     RDKit          3D
Ternatin
119119  0  0  0  0  0  0  0  0999 V2000
    4.2166    5.3993   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    4.5350    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7173    3.1043    0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7847    2.3348    2.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    2.5198   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406    1.2001   -0.5703 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815   -0.0074   -0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680   -0.5625   -1.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816   -0.7959    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3601   -2.0120    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067   -2.6119    1.7809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286   -1.7712    1.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7392   -1.1569    0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1406   -3.1454    2.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -1.1650   -0.3428 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -1.9973   -1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711   -1.4151   -2.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193   -3.4515   -1.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223   -3.8820   -2.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451   -4.2713   -0.4336 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979   -5.2888   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157   -4.0776    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0445   -4.3382    1.6228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935   -3.5750   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8772   -4.5671   -1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3672   -3.4887    0.8759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498   -4.7232    1.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442   -2.2602    1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1233   -2.0947    2.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -1.0295    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5925   -0.9817    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1558   -2.2265   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6797   -2.0479   -0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087   -2.4494   -1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959    0.1296    1.2131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245    1.3085    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330    1.6563    1.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5862    2.1101   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842    3.4086    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1272    3.1635    1.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3782    2.5075    0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5235    4.5391    1.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864    2.5024   -1.5001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7722    3.3842   -2.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383    2.2436   -2.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970    1.6782   -3.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    2.4037   -1.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026    3.1035   -2.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    3.0822   -0.5519 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704    4.2502   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    2.7271    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174    2.5730    1.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542    5.3541   -0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330    5.0270   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5328    6.4355    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1041    4.9873    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884    4.4983    1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7258    3.1749    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771    2.9174    2.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2184    1.3599    1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358    2.0365    2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9141    3.1218   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.1974   -0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035   -0.1539    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460   -2.7393    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720   -1.8854    2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4143   -1.1346    2.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5748   -1.2339   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7144   -1.7456    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9445   -0.1008    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2281   -3.0006    2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139   -3.8319    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5451   -3.5042    2.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573   -0.6699    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624   -3.7920   -2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942   -3.2137   -2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437   -3.9634   -3.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7533   -4.9226   -2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431   -5.0027   -0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042   -6.1951   -0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739   -5.6371    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942   -2.5927   -0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619   -5.3956   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0113   -4.0549   -2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592   -4.9818   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828   -5.5195    1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240   -4.5440    2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7646   -5.0792    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972   -1.0768   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0106   -0.1380   -0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9640   -0.9558    1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9849   -3.0662    0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1231   -2.1618    0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9088   -1.1208   -0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0476   -2.8878   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5703   -3.5551   -1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4586   -2.1535   -2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7606   -1.9627   -1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7183   -0.0007    2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503    1.6322   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556    4.1409   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529    3.9162    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086    2.6238    2.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4865    1.5434    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3030    3.0711    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4093    2.2268   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7410    4.9611    2.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7604    5.2185    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4947    4.3914    2.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313    4.4485   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513    3.1157   -3.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8299    3.2329   -2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    1.3728   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145    3.0040   -3.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    2.6179   -3.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    4.1889   -2.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547    4.3206   -0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    4.1587    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914    5.2075   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
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  1 54  1  0
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 42109  1  0
 44110  1  0
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 48116  1  0
 50117  1  0
 50118  1  0
 50119  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4',5-Dihydroxy-3,3',7,8-tetramethoxy-flavone	MeSH
Ternatin (flavonoid)	MeSH
4',5-Dihydroxy-3,3',7,8-tetramethoxyflavone	MeSH
5,4'-Dihydroxy-3,7,8,3'-tetramethoxyflavone	HMDB
5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7,8-trimethoxy-4H-1-benzopyran-4-one	HMDB
cyclo(-OH-Leu-ile-(nme)ala-(nme)leu-leu-(nme)ala-(nme)ala-)	HMDB, MeSH
Gossypetin 3,7,8,3'-tetramethyl ether	HMDB
Ternatin a1	HMDB
Ternatin heptapeptide	HMDB
cyclo(-OH-Leucyl-isoleucyl-(N-methyl)alanyl-(N-methyl)leucyl-leucyl-(N-methyl)alanyl-(N-methyl)alanyl-)	MeSH, HMDB

Chemical Formula

C₃₇H₆₇N₇O₈

Average Molecular Weight

737.97

Monoisotopic Molecular Weight

737.505112155

IUPAC Name

15-(butan-2-yl)-18-(1-hydroxy-2-methylpropyl)-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

Traditional Name

18-(1-hydroxy-2-methylpropyl)-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-15-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

CAS Registry Number

148619-41-4

SMILES

CCC(C)C1NC(=O)C(NC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C(C)N(C)C1=O)C(O)C(C)C

InChI Identifier

InChI=1S/C37H67N7O8/c1-16-22(8)28-37(52)43(14)25(11)35(50)44(15)27(18-20(4)5)32(47)38-26(17-19(2)3)36(51)42(13)24(10)34(49)41(12)23(9)31(46)40-29(33(48)39-28)30(45)21(6)7/h19-30,45H,16-18H2,1-15H3,(H,38,47)(H,39,48)(H,40,46)

InChI Key

ZMFVAIFXJWEOMH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

8-O-methylated flavonoids

Alternative Parents

Substituents

3p-methoxyflavonoid-skeleton
3-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
3-methoxychromone
Chromone
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyran
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Ether
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12113247 )
a flavone (CPD-7954 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040991)

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
Water Solubility	0.079 g/L	ALOGPS
logP	2.54	ALOGPS
logP	1.24	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.81	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	188.77 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	196.57 m³·mol⁻¹	ChemAxon
Polarizability	81.51 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	275.606	30932474
DeepCCS	[M-H]-	273.582	30932474
DeepCCS	[M-2H]-	307.009	30932474
DeepCCS	[M+Na]+	281.346	30932474
AllCCS	[M+H]+	273.1	32859911
AllCCS	[M+H-H2O]+	273.0	32859911
AllCCS	[M+NH4]+	273.1	32859911
AllCCS	[M+Na]+	273.1	32859911
AllCCS	[M-H]-	261.8	32859911
AllCCS	[M+Na-2H]-	266.8	32859911
AllCCS	[M+HCOO]-	272.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ternatin	CCC(C)C1NC(=O)C(NC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C(C)N(C)C1=O)C(O)C(C)C	4840.4	Standard polar	33892256
Ternatin	CCC(C)C1NC(=O)C(NC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C(C)N(C)C1=O)C(O)C(C)C	4248.1	Standard non polar	33892256
Ternatin	CCC(C)C1NC(=O)C(NC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C(C)N(C)C1=O)C(O)C(C)C	4814.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ternatin,2TMS,isomer #1	CCC(C)C1C(=O)N(C)C(C)C(=O)N(C)C(CC(C)C)C(=O)NC(CC(C)C)C(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)NC(C(O[Si](C)(C)C)C(C)C)C(=O)N1[Si](C)(C)C	4766.7	Semi standard non polar	33892256
Ternatin,2TMS,isomer #1	CCC(C)C1C(=O)N(C)C(C)C(=O)N(C)C(CC(C)C)C(=O)NC(CC(C)C)C(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)NC(C(O[Si](C)(C)C)C(C)C)C(=O)N1[Si](C)(C)C	4870.8	Standard non polar	33892256
Ternatin,2TMS,isomer #2	CCC(C)C1NC(=O)C(C(O[Si](C)(C)C)C(C)C)N([Si](C)(C)C)C(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C(C)N(C)C1=O	4855.8	Semi standard non polar	33892256
Ternatin,2TMS,isomer #2	CCC(C)C1NC(=O)C(C(O[Si](C)(C)C)C(C)C)N([Si](C)(C)C)C(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C(C)N(C)C1=O	4903.9	Standard non polar	33892256
Ternatin,2TMS,isomer #3	CCC(C)C1NC(=O)C(C(O[Si](C)(C)C)C(C)C)NC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C(CC(C)C)N(C)C(=O)C(C)N(C)C1=O	4846.8	Semi standard non polar	33892256
Ternatin,2TMS,isomer #3	CCC(C)C1NC(=O)C(C(O[Si](C)(C)C)C(C)C)NC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C(CC(C)C)N(C)C(=O)C(C)N(C)C1=O	4837.4	Standard non polar	33892256
Ternatin,2TMS,isomer #4	CCC(C)C1C(=O)N(C)C(C)C(=O)N(C)C(CC(C)C)C(=O)N([Si](C)(C)C)C(CC(C)C)C(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)NC(C(O)C(C)C)C(=O)N1[Si](C)(C)C	4752.0	Semi standard non polar	33892256
Ternatin,2TMS,isomer #4	CCC(C)C1C(=O)N(C)C(C)C(=O)N(C)C(CC(C)C)C(=O)N([Si](C)(C)C)C(CC(C)C)C(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)NC(C(O)C(C)C)C(=O)N1[Si](C)(C)C	4854.1	Standard non polar	33892256
Ternatin,2TMS,isomer #5	CCC(C)C1C(=O)N(C)C(C)C(=O)N(C)C(CC(C)C)C(=O)NC(CC(C)C)C(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)N([Si](C)(C)C)C(C(O)C(C)C)C(=O)N1[Si](C)(C)C	4766.2	Semi standard non polar	33892256
Ternatin,2TMS,isomer #5	CCC(C)C1C(=O)N(C)C(C)C(=O)N(C)C(CC(C)C)C(=O)NC(CC(C)C)C(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)N([Si](C)(C)C)C(C(O)C(C)C)C(=O)N1[Si](C)(C)C	4889.3	Standard non polar	33892256
Ternatin,2TMS,isomer #6	CCC(C)C1NC(=O)C(C(O)C(C)C)N([Si](C)(C)C)C(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C(CC(C)C)N(C)C(=O)C(C)N(C)C1=O	4825.3	Semi standard non polar	33892256
Ternatin,2TMS,isomer #6	CCC(C)C1NC(=O)C(C(O)C(C)C)N([Si](C)(C)C)C(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C(CC(C)C)N(C)C(=O)C(C)N(C)C1=O	4892.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ternatin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9000006400-4dce4913f2a9ad8ed9f9	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ternatin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ternatin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ternatin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ternatin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ternatin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ternatin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ternatin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ternatin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	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 - Ternatin 10V, Positive-QTOF	splash10-00dr-0000000900-55d2fd913ac031437936	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ternatin 20V, Positive-QTOF	splash10-00di-1000000900-a0e2db357cb8a93e02ec	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ternatin 40V, Positive-QTOF	splash10-0pi0-9000000300-c5275daf2469810dc38b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ternatin 10V, Negative-QTOF	splash10-01p9-0000007900-c2417cafe903b15bf518	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ternatin 20V, Negative-QTOF	splash10-08fs-1000009300-d75f40ab7a6b5aec2478	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ternatin 40V, Negative-QTOF	splash10-06r2-2000009100-e03f67f5ded4ce48b9da	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ternatin 10V, Negative-QTOF	splash10-000i-0000000900-ec5cb3203a3d54046c14	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ternatin 20V, Negative-QTOF	splash10-000i-0000003900-0adf5a79207b65569f44	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ternatin 40V, Negative-QTOF	splash10-074j-3000009000-6170bb2fa3566b43a0a2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ternatin 10V, Positive-QTOF	splash10-000i-0000000900-a2cf53b88b12af9c0781	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ternatin 20V, Positive-QTOF	splash10-000i-0000000900-0f870912f86bcad16e57	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ternatin 40V, Positive-QTOF	splash10-0nmi-1000009000-99e8ca322f55678f6be4	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00004737

Chemspider ID

4573009

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ternatin

METLIN ID

Not Available

PubChem Compound

5459184

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

Souza MF, Rao VS, Silveira ER: Anti-anaphylactic and anti-inflammatory effects of ternatin, a flavonoid isolated from Egletes viscosa Less. Braz J Med Biol Res. 1992;25(10):1029-32. [PubMed:1342824 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Ternatin (HMDB0040991)

MOL for HMDB0040991 (Ternatin)

3D MOL for HMDB0040991 (Ternatin)

3D SDF for HMDB0040991 (Ternatin)

3D-SDF for HMDB0040991 (Ternatin)

PDB for HMDB0040991 (Ternatin)

3D PDB for HMDB0040991 (Ternatin)

SMILES for HMDB0040991 (Ternatin)

INCHI for HMDB0040991 (Ternatin)

Structure for HMDB0040991 (Ternatin)

3D Structure for HMDB0040991 (Ternatin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra