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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:34:43 UTC

Update Date

2022-03-07 02:54:55 UTC

HMDB ID

HMDB0036439

Secondary Accession Numbers

HMDB36439

Metabolite Identification

Common Name

Fasciculic acid A

Description

Fasciculic acid A, also known as fasciculate a, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Fasciculic acid A is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061309082D          

 44 47  0  0  0  0            999 V2000
   -2.6962    0.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685    4.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660    3.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1607   -0.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030   -0.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6467    1.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798    1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361    1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983    3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244    1.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035    3.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086    4.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307    1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301    2.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473    3.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444    1.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6041    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798    1.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071    1.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    2.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520    2.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1480    1.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1359    0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844    2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543    0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920    1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762    2.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589    1.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9480    0.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556   -0.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283    2.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965    3.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3057    0.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372    0.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359    1.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 21  1  1  0  0  0  0
 21 10  1  0  0  0  0
 22 14  1  0  0  0  0
 22 21  1  0  0  0  0
 23 15  1  0  0  0  0
 24 11  1  0  0  0  0
 24 23  2  0  0  0  0
 25 18  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 25  1  0  0  0  0
 31  2  1  0  0  0  0
 31  3  1  0  0  0  0
 31 26  1  0  0  0  0
 31 30  1  0  0  0  0
 32  4  1  0  0  0  0
 32  5  1  0  0  0  0
 32 27  1  0  0  0  0
 33  6  1  0  0  0  0
 33 19  1  0  0  0  0
 33 20  1  0  0  0  0
 34  7  1  0  0  0  0
 34 18  1  0  0  0  0
 34 23  1  0  0  0  0
 34 26  1  0  0  0  0
 35  8  1  0  0  0  0
 35 17  1  0  0  0  0
 35 22  1  0  0  0  0
 36  9  1  0  0  0  0
 36 16  1  0  0  0  0
 36 24  1  0  0  0  0
 36 35  1  0  0  0  0
 37 27  1  0  0  0  0
 38 28  2  0  0  0  0
 39 28  1  0  0  0  0
 40 29  2  0  0  0  0
 41 30  1  0  0  0  0
 42 32  1  0  0  0  0
 43 33  1  0  0  0  0
 44 25  1  0  0  0  0
 44 29  1  0  0  0  0
M  END

HMDB0036439
     RDKit          3D
Fasciculic acid A
104107  0  0  0  0  0  0  0  0999 V2000
    5.0251   -2.2367   -1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4507   -1.2250   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9523   -1.5267    0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993   -1.5252    1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2175   -0.3167    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7607    0.7874    1.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8620    0.1429   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5608   -0.9234   -0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1030    1.1089   -0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9764    0.9686    0.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826   -1.2890   -0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464   -2.6639   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969   -2.2443   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473   -1.0743    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333   -1.5412    1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2728   -0.0569   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1968    1.0133    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0214    1.3380    1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049    0.4355    1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0597   -0.2948   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023    0.7747   -1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129    1.8760    0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972    3.0338    1.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739    1.0740    1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107    1.6506    1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7238    0.7376    0.4149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8762    0.1792    0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1639    0.5287    2.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7442   -0.7598    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3233   -2.1910    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3103   -2.6463    1.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0228   -2.3401   -0.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2440   -3.0260   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6444   -2.9842   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3537   -1.9775   -0.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2129   -4.0710    0.4762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9838    2.9817    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765    4.0719    1.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0324    3.1342   -0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8369    2.8242   -1.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6794    4.6202   -0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997    2.2726   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274    1.1484   -1.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736   -0.1518   -1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7874   -3.2621   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306   -2.0588   -2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505   -2.0218   -1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7554   -0.2383   -0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084   -2.5173    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5373   -0.7216    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9428   -2.3827    0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4775   -1.8602    2.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1930   -0.5583    1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3279    1.5586    1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1166   -0.8878   -1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5132   -1.8823   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6463   -0.7133   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    1.5817   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7346    0.5154   -1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7511    1.9277   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5569    1.1172   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314   -1.2574   -1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6944   -3.4064   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315   -3.0621    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360   -2.0999   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347   -3.0824   -0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654   -2.3453    1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197   -0.7969    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3563   -2.0618    1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448    2.3570    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8903    1.3713    2.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572   -0.2818    2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271    1.0652    1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    0.9518   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461    0.3669   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    1.7329   -0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2406    4.0290    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747    3.0517    2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5387    0.0020    1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3540    1.0613    2.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305    1.7944    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9010   -0.4745   -0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7514   -0.6952    0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2450   -2.4138    2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0620   -3.7375    1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4677   -2.1074    2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0128   -3.0536   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8963   -4.0950   -0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1019   -2.6511   -1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6421   -4.8454   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0562    3.0297    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8057    4.1629    1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4201    3.7583   -2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    2.6183   -2.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370    2.0755   -1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297    5.1145   -1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969    4.7397   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629    5.2069    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468    2.9314   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492    1.4851   -2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0024    0.8769   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001   -0.9845   -1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -0.5502   -2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7 10  1  0
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 42100  1  0
 43101  1  0
 43102  1  0
 44103  1  0
 44104  1  0
M  END


  Mrv0541 05061309082D          

 44 47  0  0  0  0            999 V2000
   -2.6962    0.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685    4.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660    3.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1607   -0.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030   -0.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6467    1.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798    1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361    1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983    3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244    1.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035    3.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086    4.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307    1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301    2.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473    3.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444    1.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6041    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798    1.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071    1.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    2.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520    2.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1480    1.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1359    0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844    2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543    0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920    1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762    2.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589    1.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9480    0.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556   -0.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283    2.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965    3.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3057    0.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372    0.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359    1.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 21  1  1  0  0  0  0
 21 10  1  0  0  0  0
 22 14  1  0  0  0  0
 22 21  1  0  0  0  0
 23 15  1  0  0  0  0
 24 11  1  0  0  0  0
 24 23  2  0  0  0  0
 25 18  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 25  1  0  0  0  0
 31  2  1  0  0  0  0
 31  3  1  0  0  0  0
 31 26  1  0  0  0  0
 31 30  1  0  0  0  0
 32  4  1  0  0  0  0
 32  5  1  0  0  0  0
 32 27  1  0  0  0  0
 33  6  1  0  0  0  0
 33 19  1  0  0  0  0
 33 20  1  0  0  0  0
 34  7  1  0  0  0  0
 34 18  1  0  0  0  0
 34 23  1  0  0  0  0
 34 26  1  0  0  0  0
 35  8  1  0  0  0  0
 35 17  1  0  0  0  0
 35 22  1  0  0  0  0
 36  9  1  0  0  0  0
 36 16  1  0  0  0  0
 36 24  1  0  0  0  0
 36 35  1  0  0  0  0
 37 27  1  0  0  0  0
 38 28  2  0  0  0  0
 39 28  1  0  0  0  0
 40 29  2  0  0  0  0
 41 30  1  0  0  0  0
 42 32  1  0  0  0  0
 43 33  1  0  0  0  0
 44 25  1  0  0  0  0
 44 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036439

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(O)CC(O)=O)C(O)C(C)(C)C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O8/c1-21(10-13-27(37)32(4,5)42)22-14-16-36(9)24-11-12-26-31(2,3)30(41)25(44-29(40)20-33(6,43)19-28(38)39)18-34(26,7)23(24)15-17-35(22,36)8/h21-22,25-27,30,37,41-43H,10-20H2,1-9H3,(H,38,39)

> <INCHI_KEY>
VOAJMYUEWCGJID-UHFFFAOYSA-N

> <FORMULA>
C36H60O8

> <MOLECULAR_WEIGHT>
620.8568

> <EXACT_MASS>
620.428818896

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
72.14697845480988

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[14-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
4.407559986999998

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.468518433123705

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.799039540037931

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0083989003163154

> <JCHEM_POLAR_SURFACE_AREA>
144.51999999999998

> <JCHEM_REFRACTIVITY>
168.89930000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[14-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036439
     RDKit          3D
Fasciculic acid A
104107  0  0  0  0  0  0  0  0999 V2000
    5.0251   -2.2367   -1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4507   -1.2250   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9523   -1.5267    0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993   -1.5252    1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2175   -0.3167    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7607    0.7874    1.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8620    0.1429   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5608   -0.9234   -0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1030    1.1089   -0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9764    0.9686    0.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826   -1.2890   -0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464   -2.6639   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969   -2.2443   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473   -1.0743    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333   -1.5412    1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2728   -0.0569   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1968    1.0133    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0214    1.3380    1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049    0.4355    1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0597   -0.2948   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023    0.7747   -1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129    1.8760    0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972    3.0338    1.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739    1.0740    1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107    1.6506    1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7238    0.7376    0.4149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8762    0.1792    0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1639    0.5287    2.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7442   -0.7598    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3233   -2.1910    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3103   -2.6463    1.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0228   -2.3401   -0.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2440   -3.0260   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6444   -2.9842   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3537   -1.9775   -0.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2129   -4.0710    0.4762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9838    2.9817    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765    4.0719    1.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0324    3.1342   -0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8369    2.8242   -1.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6794    4.6202   -0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997    2.2726   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274    1.1484   -1.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736   -0.1518   -1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7874   -3.2621   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306   -2.0588   -2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505   -2.0218   -1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7554   -0.2383   -0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084   -2.5173    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5373   -0.7216    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9428   -2.3827    0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4775   -1.8602    2.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1930   -0.5583    1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3279    1.5586    1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1166   -0.8878   -1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5132   -1.8823   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6463   -0.7133   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    1.5817   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7346    0.5154   -1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7511    1.9277   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5569    1.1172   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314   -1.2574   -1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6944   -3.4064   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315   -3.0621    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360   -2.0999   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347   -3.0824   -0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654   -2.3453    1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197   -0.7969    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3563   -2.0618    1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448    2.3570    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8903    1.3713    2.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572   -0.2818    2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271    1.0652    1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    0.9518   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461    0.3669   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    1.7329   -0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417    2.9870    2.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2406    4.0290    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747    3.0517    2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5387    0.0020    1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3540    1.0613    2.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305    1.7944    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9010   -0.4745   -0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7514   -0.6952    0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2450   -2.4138    2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0620   -3.7375    1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4677   -2.1074    2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0128   -3.0536   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8963   -4.0950   -0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1019   -2.6511   -1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6421   -4.8454   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0562    3.0297    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8057    4.1629    1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4201    3.7583   -2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    2.6183   -2.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370    2.0755   -1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297    5.1145   -1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969    4.7397   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629    5.2069    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468    2.9314   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492    1.4851   -2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0024    0.8769   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001   -0.9845   -1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -0.5502   -2.1368 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
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 25 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 20 11  1  0
 42 22  1  0
 20 14  1  0
 44 16  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  6 54  1  0
  8 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 11 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 15 67  1  0
 15 68  1  0
 15 69  1  0
 18 70  1  0
 18 71  1  0
 19 72  1  0
 19 73  1  0
 21 74  1  0
 21 75  1  0
 21 76  1  0
 23 77  1  0
 23 78  1  0
 23 79  1  0
 24 80  1  0
 24 81  1  0
 25 82  1  0
 29 83  1  0
 29 84  1  0
 31 85  1  0
 31 86  1  0
 31 87  1  0
 32 88  1  0
 33 89  1  0
 33 90  1  0
 36 91  1  0
 37 92  1  0
 38 93  1  0
 40 94  1  0
 40 95  1  0
 40 96  1  0
 41 97  1  0
 41 98  1  0
 41 99  1  0
 42100  1  0
 43101  1  0
 43102  1  0
 44103  1  0
 44104  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -5.033   1.476   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.928   8.047   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.790   7.374   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.500  -0.323   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.339  -0.053   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.674   3.679   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.896   3.433   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.801   2.683   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.237   7.012   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.139   3.113   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.567   7.236   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.949   7.508   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.084   1.898   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.096   5.598   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.620   3.162   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.822   6.462   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.136   2.891   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.412   3.704   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.461   2.434   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.429   1.892   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.613   2.903   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.668   4.119   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.097   4.611   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.090   5.788   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.928   3.975   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.942   6.330   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.610   2.108   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.454   1.257   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.436   3.069   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.451   5.424   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.458   6.601   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.555   0.892   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.945   2.163   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.419   4.882   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.129   4.069   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.606   5.517   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -10.190   3.535   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      12.970   1.528   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      10.930  -0.192   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.959   4.518   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.967   5.695   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -11.771   1.838   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.216   0.647   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.920   2.798   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   31                                                            
CONECT    3   31                                                            
CONECT    4   32                                                            
CONECT    5   32                                                            
CONECT    6   33                                                            
CONECT    7   34                                                            
CONECT    8   35                                                            
CONECT    9   36                                                            
CONECT   10   13   21                                                       
CONECT   11   12   24                                                       
CONECT   12   11   26                                                       
CONECT   13   10   27                                                       
CONECT   14   16   22                                                       
CONECT   15   17   23                                                       
CONECT   16   14   36                                                       
CONECT   17   15   35                                                       
CONECT   18   25   34                                                       
CONECT   19   28   33                                                       
CONECT   20   29   33                                                       
CONECT   21    1   10   22                                                  
CONECT   22   14   21   35                                                  
CONECT   23   15   24   34                                                  
CONECT   24   11   23   36                                                  
CONECT   25   18   30   44                                                  
CONECT   26   12   31   34                                                  
CONECT   27   13   32   37                                                  
CONECT   28   19   38   39                                                  
CONECT   29   20   40   44                                                  
CONECT   30   25   31   41                                                  
CONECT   31    2    3   26   30                                             
CONECT   32    4    5   27   42                                             
CONECT   33    6   19   20   43                                             
CONECT   34    7   18   23   26                                             
CONECT   35    8   17   22   36                                             
CONECT   36    9   16   24   35                                             
CONECT   37   27                                                            
CONECT   38   28                                                            
CONECT   39   28                                                            
CONECT   40   29                                                            
CONECT   41   30                                                            
CONECT   42   32                                                            
CONECT   43   33                                                            
CONECT   44   25   29                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

COMPND    HMDB0036439
HETATM    1  C1  UNL     1       5.025  -2.237  -1.383  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.451  -1.225  -0.354  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.952  -1.527   0.974  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.399  -1.525   1.296  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.217  -0.317   1.182  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.761   0.787   1.941  1.00  0.00           O  
HETATM    7  C6  UNL     1       7.862   0.143  -0.042  1.00  0.00           C  
HETATM    8  C7  UNL     1       8.561  -0.923  -0.864  1.00  0.00           C  
HETATM    9  C8  UNL     1       7.103   1.109  -0.924  1.00  0.00           C  
HETATM   10  O2  UNL     1       8.976   0.969   0.406  1.00  0.00           O  
HETATM   11  C9  UNL     1       2.983  -1.289  -0.582  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.346  -2.664  -0.374  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.897  -2.244  -0.751  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.747  -1.074   0.094  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.533  -1.541   1.515  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.273  -0.057  -0.164  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.197   1.013   0.665  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.021   1.338   1.421  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.205   0.435   1.163  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.060  -0.295  -0.100  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.902   0.775  -1.193  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.413   1.876   0.776  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.197   3.034   1.682  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.574   1.074   1.349  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.911   1.651   1.130  1.00  0.00           C  
HETATM   26  O3  UNL     1      -4.724   0.738   0.415  1.00  0.00           O  
HETATM   27  C24 UNL     1      -5.876   0.179   0.948  1.00  0.00           C  
HETATM   28  O4  UNL     1      -6.164   0.529   2.144  1.00  0.00           O  
HETATM   29  C25 UNL     1      -6.744  -0.760   0.218  1.00  0.00           C  
HETATM   30  C26 UNL     1      -6.323  -2.191   0.276  1.00  0.00           C  
HETATM   31  C27 UNL     1      -6.310  -2.646   1.725  1.00  0.00           C  
HETATM   32  O5  UNL     1      -5.023  -2.340  -0.214  1.00  0.00           O  
HETATM   33  C28 UNL     1      -7.244  -3.026  -0.574  1.00  0.00           C  
HETATM   34  C29 UNL     1      -8.644  -2.984  -0.165  1.00  0.00           C  
HETATM   35  O6  UNL     1      -9.354  -1.978  -0.383  1.00  0.00           O  
HETATM   36  O7  UNL     1      -9.213  -4.071   0.476  1.00  0.00           O  
HETATM   37  C30 UNL     1      -3.984   2.982   0.437  1.00  0.00           C  
HETATM   38  O8  UNL     1      -3.977   4.072   1.318  1.00  0.00           O  
HETATM   39  C31 UNL     1      -3.032   3.134  -0.712  1.00  0.00           C  
HETATM   40  C32 UNL     1      -3.837   2.824  -1.987  1.00  0.00           C  
HETATM   41  C33 UNL     1      -2.679   4.620  -0.832  1.00  0.00           C  
HETATM   42  C34 UNL     1      -1.800   2.273  -0.628  1.00  0.00           C  
HETATM   43  C35 UNL     1      -1.927   1.148  -1.571  1.00  0.00           C  
HETATM   44  C36 UNL     1      -1.274  -0.152  -1.213  1.00  0.00           C  
HETATM   45  H1  UNL     1       4.787  -3.262  -1.087  1.00  0.00           H  
HETATM   46  H2  UNL     1       4.431  -2.059  -2.330  1.00  0.00           H  
HETATM   47  H3  UNL     1       6.050  -2.022  -1.652  1.00  0.00           H  
HETATM   48  H4  UNL     1       4.755  -0.238  -0.738  1.00  0.00           H  
HETATM   49  H5  UNL     1       4.508  -2.517   1.318  1.00  0.00           H  
HETATM   50  H6  UNL     1       4.537  -0.722   1.681  1.00  0.00           H  
HETATM   51  H7  UNL     1       6.943  -2.383   0.798  1.00  0.00           H  
HETATM   52  H8  UNL     1       6.477  -1.860   2.401  1.00  0.00           H  
HETATM   53  H9  UNL     1       8.193  -0.558   1.877  1.00  0.00           H  
HETATM   54  H10 UNL     1       7.328   1.559   1.769  1.00  0.00           H  
HETATM   55  H11 UNL     1       8.117  -0.888  -1.881  1.00  0.00           H  
HETATM   56  H12 UNL     1       8.513  -1.882  -0.356  1.00  0.00           H  
HETATM   57  H13 UNL     1       9.646  -0.713  -1.027  1.00  0.00           H  
HETATM   58  H14 UNL     1       6.245   1.582  -0.414  1.00  0.00           H  
HETATM   59  H15 UNL     1       6.735   0.515  -1.813  1.00  0.00           H  
HETATM   60  H16 UNL     1       7.751   1.928  -1.326  1.00  0.00           H  
HETATM   61  H17 UNL     1       9.557   1.117  -0.383  1.00  0.00           H  
HETATM   62  H18 UNL     1       2.931  -1.257  -1.740  1.00  0.00           H  
HETATM   63  H19 UNL     1       2.694  -3.406  -1.093  1.00  0.00           H  
HETATM   64  H20 UNL     1       2.431  -3.062   0.618  1.00  0.00           H  
HETATM   65  H21 UNL     1       0.936  -2.100  -1.839  1.00  0.00           H  
HETATM   66  H22 UNL     1       0.235  -3.082  -0.502  1.00  0.00           H  
HETATM   67  H23 UNL     1      -0.265  -2.345   1.398  1.00  0.00           H  
HETATM   68  H24 UNL     1       0.020  -0.797   2.158  1.00  0.00           H  
HETATM   69  H25 UNL     1       1.356  -2.062   1.984  1.00  0.00           H  
HETATM   70  H26 UNL     1       1.345   2.357   1.044  1.00  0.00           H  
HETATM   71  H27 UNL     1       0.890   1.371   2.530  1.00  0.00           H  
HETATM   72  H28 UNL     1       2.257  -0.282   2.006  1.00  0.00           H  
HETATM   73  H29 UNL     1       3.127   1.065   1.100  1.00  0.00           H  
HETATM   74  H30 UNL     1       2.982   0.952  -1.503  1.00  0.00           H  
HETATM   75  H31 UNL     1       1.446   0.367  -2.115  1.00  0.00           H  
HETATM   76  H32 UNL     1       1.558   1.733  -0.855  1.00  0.00           H  
HETATM   77  H33 UNL     1      -1.842   2.987   2.615  1.00  0.00           H  
HETATM   78  H34 UNL     1      -1.241   4.029   1.203  1.00  0.00           H  
HETATM   79  H35 UNL     1      -0.175   3.052   2.171  1.00  0.00           H  
HETATM   80  H36 UNL     1      -2.539   0.002   1.076  1.00  0.00           H  
HETATM   81  H37 UNL     1      -2.354   1.061   2.462  1.00  0.00           H  
HETATM   82  H38 UNL     1      -4.430   1.794   2.123  1.00  0.00           H  
HETATM   83  H39 UNL     1      -6.901  -0.475  -0.850  1.00  0.00           H  
HETATM   84  H40 UNL     1      -7.751  -0.695   0.686  1.00  0.00           H  
HETATM   85  H41 UNL     1      -7.245  -2.414   2.253  1.00  0.00           H  
HETATM   86  H42 UNL     1      -6.062  -3.737   1.766  1.00  0.00           H  
HETATM   87  H43 UNL     1      -5.468  -2.107   2.206  1.00  0.00           H  
HETATM   88  H44 UNL     1      -5.013  -3.054  -0.894  1.00  0.00           H  
HETATM   89  H45 UNL     1      -6.896  -4.095  -0.550  1.00  0.00           H  
HETATM   90  H46 UNL     1      -7.102  -2.651  -1.626  1.00  0.00           H  
HETATM   91  H47 UNL     1      -9.642  -4.845  -0.040  1.00  0.00           H  
HETATM   92  H48 UNL     1      -5.056   3.030   0.058  1.00  0.00           H  
HETATM   93  H49 UNL     1      -4.806   4.163   1.813  1.00  0.00           H  
HETATM   94  H50 UNL     1      -4.420   3.758  -2.257  1.00  0.00           H  
HETATM   95  H51 UNL     1      -3.210   2.618  -2.845  1.00  0.00           H  
HETATM   96  H52 UNL     1      -4.637   2.076  -1.784  1.00  0.00           H  
HETATM   97  H53 UNL     1      -3.230   5.115  -1.685  1.00  0.00           H  
HETATM   98  H54 UNL     1      -1.597   4.740  -1.125  1.00  0.00           H  
HETATM   99  H55 UNL     1      -2.963   5.207   0.045  1.00  0.00           H  
HETATM  100  H56 UNL     1      -0.947   2.931  -0.980  1.00  0.00           H  
HETATM  101  H57 UNL     1      -1.549   1.485  -2.583  1.00  0.00           H  
HETATM  102  H58 UNL     1      -3.002   0.877  -1.793  1.00  0.00           H  
HETATM  103  H59 UNL     1      -2.000  -0.985  -1.010  1.00  0.00           H  
HETATM  104  H60 UNL     1      -0.750  -0.550  -2.137  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   11   48
CONECT    3    4   49   50
CONECT    4    5   51   52
CONECT    5    6    7   53
CONECT    6   54
CONECT    7    8    9   10
CONECT    8   55   56   57
CONECT    9   58   59   60
CONECT   10   61
CONECT   11   12   20   62
CONECT   12   13   63   64
CONECT   13   14   65   66
CONECT   14   15   16   20
CONECT   15   67   68   69
CONECT   16   17   17   44
CONECT   17   18   22
CONECT   18   19   70   71
CONECT   19   20   72   73
CONECT   20   21
CONECT   21   74   75   76
CONECT   22   23   24   42
CONECT   23   77   78   79
CONECT   24   25   80   81
CONECT   25   26   37   82
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30   83   84
CONECT   30   31   32   33
CONECT   31   85   86   87
CONECT   32   88
CONECT   33   34   89   90
CONECT   34   35   35   36
CONECT   36   91
CONECT   37   38   39   92
CONECT   38   93
CONECT   39   40   41   42
CONECT   40   94   95   96
CONECT   41   97   98   99
CONECT   42   43  100
CONECT   43   44  101  102
CONECT   44  103  104
END

HMDB0036439
     RDKit          3D
Fasciculic acid A
104107  0  0  0  0  0  0  0  0999 V2000
    5.0251   -2.2367   -1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4507   -1.2250   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9523   -1.5267    0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993   -1.5252    1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2175   -0.3167    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7607    0.7874    1.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8620    0.1429   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5608   -0.9234   -0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1030    1.1089   -0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9764    0.9686    0.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826   -1.2890   -0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464   -2.6639   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969   -2.2443   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473   -1.0743    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333   -1.5412    1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2728   -0.0569   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1968    1.0133    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0214    1.3380    1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049    0.4355    1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0597   -0.2948   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023    0.7747   -1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129    1.8760    0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972    3.0338    1.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739    1.0740    1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107    1.6506    1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7238    0.7376    0.4149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8762    0.1792    0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1639    0.5287    2.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7442   -0.7598    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3233   -2.1910    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3103   -2.6463    1.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0228   -2.3401   -0.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2440   -3.0260   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6444   -2.9842   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3537   -1.9775   -0.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2129   -4.0710    0.4762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9838    2.9817    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765    4.0719    1.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0324    3.1342   -0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8369    2.8242   -1.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6794    4.6202   -0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997    2.2726   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274    1.1484   -1.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7874   -3.2621   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5373   -0.7216    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4775   -1.8602    2.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1930   -0.5583    1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3279    1.5586    1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7346    0.5154   -1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7511    1.9277   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5569    1.1172   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314   -1.2574   -1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6944   -3.4064   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315   -3.0621    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360   -2.0999   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347   -3.0824   -0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654   -2.3453    1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197   -0.7969    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3563   -2.0618    1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448    2.3570    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8903    1.3713    2.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572   -0.2818    2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271    1.0652    1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    0.9518   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461    0.3669   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    1.7329   -0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417    2.9870    2.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2406    4.0290    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747    3.0517    2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5387    0.0020    1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3540    1.0613    2.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305    1.7944    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9010   -0.4745   -0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7514   -0.6952    0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2450   -2.4138    2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0620   -3.7375    1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4677   -2.1074    2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0128   -3.0536   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8963   -4.0950   -0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1019   -2.6511   -1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6421   -4.8454   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0562    3.0297    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8057    4.1629    1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4201    3.7583   -2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    2.6183   -2.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370    2.0755   -1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297    5.1145   -1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969    4.7397   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629    5.2069    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468    2.9314   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492    1.4851   -2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0024    0.8769   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001   -0.9845   -1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -0.5502   -2.1368 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

Value	Source
Fasciculate a	Generator
(+)-Fasciculic acid a	HMDB
2-O-(3-Hydroxy-3-methylglutaryl)fasciculol a	HMDB
5-{[14-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoate	Generator
Fasciculic acid a	MeSH

Chemical Formula

C₃₆H₆₀O₈

Average Molecular Weight

620.8568

Monoisotopic Molecular Weight

620.428818896

IUPAC Name

5-{[14-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

Traditional Name

5-{[14-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

CAS Registry Number

126906-00-1

SMILES

CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(O)CC(O)=O)C(O)C(C)(C)C1CC3

InChI Identifier

InChI=1S/C36H60O8/c1-21(10-13-27(37)32(4,5)42)22-14-16-36(9)24-11-12-26-31(2,3)30(41)25(44-29(40)20-33(6,43)19-28(38)39)18-34(26,7)23(24)15-17-35(22,36)8/h21-22,25-27,30,37,41-43H,10-20H2,1-9H3,(H,38,39)

InChI Key

VOAJMYUEWCGJID-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Trihydroxy bile acid, alcohol, or derivatives
25-hydroxysteroid
24-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid ester
3-hydroxysteroid
Hydroxysteroid
Steroid
Dicarboxylic acid or derivatives
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036439)
Cell membrane (HMDB: HMDB0036439)

Cellular substructure

Extracellular (HMDB: HMDB0036439)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036439)

Source

Endogenous

Endogenous (HMDB: HMDB0036439)

Plant

Plant (HMDB: HMDB0036439)

Animal

Animal (HMDB: HMDB0036439)

Exogenous

Food

Food (HMDB: HMDB0036439)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036439)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036439)

Cellular process

Cell signaling (HMDB: HMDB0036439)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036439)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036439)

Nutrient

Nutrient (HMDB: HMDB0036439)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036439)

Emulsifier (HMDB: HMDB0036439)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	177 - 179 °C	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	0.0019 g/L	ALOGPS
logP	4.88	ALOGPS
logP	4.41	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	3.8	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.52 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	168.9 m³·mol⁻¹	ChemAxon
Polarizability	72.15 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	240.995	31661259
DarkChem	[M-H]-	231.557	31661259
DeepCCS	[M-2H]-	275.729	30932474
DeepCCS	[M+Na]+	250.24	30932474
AllCCS	[M+H]+	246.9	32859911
AllCCS	[M+H-H2O]+	246.1	32859911
AllCCS	[M+NH4]+	247.5	32859911
AllCCS	[M+Na]+	247.7	32859911
AllCCS	[M-H]-	230.0	32859911
AllCCS	[M+Na-2H]-	234.8	32859911
AllCCS	[M+HCOO]-	240.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fasciculic acid A	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(O)CC(O)=O)C(O)C(C)(C)C1CC3	3847.8	Standard polar	33892256
Fasciculic acid A	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(O)CC(O)=O)C(O)C(C)(C)C1CC3	3904.9	Standard non polar	33892256
Fasciculic acid A	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(O)CC(O)=O)C(O)C(C)(C)C1CC3	4514.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fasciculic acid A,1TMS,isomer #1	CC(CCC(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(O)C(C)(C)C1CC3	4755.2	Semi standard non polar	33892256
Fasciculic acid A,1TMS,isomer #2	CC(CCC(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(O)C(C)(C)C1CC3	4813.6	Semi standard non polar	33892256
Fasciculic acid A,1TMS,isomer #3	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C)C(O)C(C)(C)C1CC3	4745.3	Semi standard non polar	33892256
Fasciculic acid A,1TMS,isomer #4	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C)C(O)C(C)(C)C1CC3	4695.6	Semi standard non polar	33892256
Fasciculic acid A,1TMS,isomer #5	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(O[Si](C)(C)C)C(C)(C)C1CC3	4770.0	Semi standard non polar	33892256
Fasciculic acid A,2TMS,isomer #1	CC(CCC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(O)C(C)(C)C1CC3	4791.0	Semi standard non polar	33892256
Fasciculic acid A,2TMS,isomer #10	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C1CC3	4605.5	Semi standard non polar	33892256
Fasciculic acid A,2TMS,isomer #2	CC(CCC(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C)C(O)C(C)(C)C1CC3	4701.4	Semi standard non polar	33892256
Fasciculic acid A,2TMS,isomer #3	CC(CCC(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C)C(O)C(C)(C)C1CC3	4603.8	Semi standard non polar	33892256
Fasciculic acid A,2TMS,isomer #4	CC(CCC(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(O[Si](C)(C)C)C(C)(C)C1CC3	4709.2	Semi standard non polar	33892256
Fasciculic acid A,2TMS,isomer #5	CC(CCC(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C)C(O)C(C)(C)C1CC3	4766.5	Semi standard non polar	33892256
Fasciculic acid A,2TMS,isomer #6	CC(CCC(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C)C(O)C(C)(C)C1CC3	4679.4	Semi standard non polar	33892256
Fasciculic acid A,2TMS,isomer #7	CC(CCC(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(O[Si](C)(C)C)C(C)(C)C1CC3	4787.1	Semi standard non polar	33892256
Fasciculic acid A,2TMS,isomer #8	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(C)(C)C1CC3	4635.7	Semi standard non polar	33892256
Fasciculic acid A,2TMS,isomer #9	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C1CC3	4699.5	Semi standard non polar	33892256
Fasciculic acid A,3TMS,isomer #1	CC(CCC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C)C(O)C(C)(C)C1CC3	4730.6	Semi standard non polar	33892256
Fasciculic acid A,3TMS,isomer #10	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C1CC3	4570.6	Semi standard non polar	33892256
Fasciculic acid A,3TMS,isomer #2	CC(CCC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C)C(O)C(C)(C)C1CC3	4630.4	Semi standard non polar	33892256
Fasciculic acid A,3TMS,isomer #3	CC(CCC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(O[Si](C)(C)C)C(C)(C)C1CC3	4729.2	Semi standard non polar	33892256
Fasciculic acid A,3TMS,isomer #4	CC(CCC(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(C)(C)C1CC3	4590.2	Semi standard non polar	33892256
Fasciculic acid A,3TMS,isomer #5	CC(CCC(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C1CC3	4640.6	Semi standard non polar	33892256
Fasciculic acid A,3TMS,isomer #6	CC(CCC(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C1CC3	4531.9	Semi standard non polar	33892256
Fasciculic acid A,3TMS,isomer #7	CC(CCC(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(C)(C)C1CC3	4650.3	Semi standard non polar	33892256
Fasciculic acid A,3TMS,isomer #8	CC(CCC(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C1CC3	4714.7	Semi standard non polar	33892256
Fasciculic acid A,3TMS,isomer #9	CC(CCC(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C1CC3	4604.9	Semi standard non polar	33892256
Fasciculic acid A,1TBDMS,isomer #1	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(O)C(C)(C)C1CC3	4978.1	Semi standard non polar	33892256
Fasciculic acid A,1TBDMS,isomer #2	CC(CCC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(O)C(C)(C)C1CC3	5026.4	Semi standard non polar	33892256
Fasciculic acid A,1TBDMS,isomer #3	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C(C)(C)C)C(O)C(C)(C)C1CC3	4967.7	Semi standard non polar	33892256
Fasciculic acid A,1TBDMS,isomer #4	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(C)(C)C1CC3	4914.4	Semi standard non polar	33892256
Fasciculic acid A,1TBDMS,isomer #5	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3	4993.5	Semi standard non polar	33892256
Fasciculic acid A,2TBDMS,isomer #1	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(O)C(C)(C)C1CC3	5224.5	Semi standard non polar	33892256
Fasciculic acid A,2TBDMS,isomer #10	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3	5069.4	Semi standard non polar	33892256
Fasciculic acid A,2TBDMS,isomer #2	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C(C)(C)C)C(O)C(C)(C)C1CC3	5145.7	Semi standard non polar	33892256
Fasciculic acid A,2TBDMS,isomer #3	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(C)(C)C1CC3	5069.2	Semi standard non polar	33892256
Fasciculic acid A,2TBDMS,isomer #4	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3	5163.6	Semi standard non polar	33892256
Fasciculic acid A,2TBDMS,isomer #5	CC(CCC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C(C)(C)C)C(O)C(C)(C)C1CC3	5194.8	Semi standard non polar	33892256
Fasciculic acid A,2TBDMS,isomer #6	CC(CCC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(C)(C)C1CC3	5120.6	Semi standard non polar	33892256
Fasciculic acid A,2TBDMS,isomer #7	CC(CCC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3	5226.1	Semi standard non polar	33892256
Fasciculic acid A,2TBDMS,isomer #8	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(C)(C)C1CC3	5068.2	Semi standard non polar	33892256
Fasciculic acid A,2TBDMS,isomer #9	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3	5155.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculic acid A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9103746000-61d2e788c6fb224af5c3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculic acid A GC-MS (1 TMS) - 70eV, Positive	splash10-0fc0-4100539000-d2f2ad0a44719680ff5f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculic acid A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculic acid A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculic acid A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculic acid A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculic acid A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculic acid A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculic acid A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculic acid A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculic acid A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculic acid A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculic acid A GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculic acid A GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculic acid A GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculic acid A GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculic acid A GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculic acid A GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculic acid A GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculic acid A GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculic acid A GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculic acid A GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculic acid A GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculic acid A GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculic acid A GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-10-16	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 - Fasciculic acid A 10V, Positive-QTOF	splash10-0f79-1200396000-362595b1d0edf3b3eb71	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasciculic acid A 20V, Positive-QTOF	splash10-0550-2300591000-4b467893bf1936f4b1b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasciculic acid A 40V, Positive-QTOF	splash10-052r-4306951000-bb9fb2d16c0ff7055bb3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasciculic acid A 10V, Negative-QTOF	splash10-016r-2400396000-5d49e6b0f34b3691341e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasciculic acid A 20V, Negative-QTOF	splash10-0pdi-5600894000-e8c9f359bf341a119e2e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasciculic acid A 40V, Negative-QTOF	splash10-0a4i-9600700000-1053e48c46884101aadf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasciculic acid A 10V, Positive-QTOF	splash10-054x-0402944000-5a7cc32335a51486fe16	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasciculic acid A 20V, Positive-QTOF	splash10-0a6r-9505452000-a1f18be428e47b59a8a4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasciculic acid A 40V, Positive-QTOF	splash10-06rl-9103100000-244f1e020a8aa50f3e22	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasciculic acid A 10V, Negative-QTOF	splash10-0zfr-0200479000-8906c5a828177f1ee11e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasciculic acid A 20V, Negative-QTOF	splash10-0a4i-8900600000-e3b7cbda22a4f927eb54	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasciculic acid A 40V, Negative-QTOF	splash10-0a4l-9100561000-9d1547ccf91df1fb241a	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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

FDB015326

KNApSAcK ID

C00034509

Chemspider ID

22943356

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14506480

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Fasciculic acid A (HMDB0036439)

MOL for HMDB0036439 (Fasciculic acid A)

3D MOL for HMDB0036439 (Fasciculic acid A)

3D SDF for HMDB0036439 (Fasciculic acid A)

3D-SDF for HMDB0036439 (Fasciculic acid A)

PDB for HMDB0036439 (Fasciculic acid A)

3D PDB for HMDB0036439 (Fasciculic acid A)

SMILES for HMDB0036439 (Fasciculic acid A)

INCHI for HMDB0036439 (Fasciculic acid A)

Structure for HMDB0036439 (Fasciculic acid A)

3D Structure for HMDB0036439 (Fasciculic acid A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra