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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:29:42 UTC

Update Date

2021-09-26 23:09:27 UTC

HMDB ID

HMDB0254980

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Myrtucommulone A

Description

5-hydroxy-2,2,6,6-tetramethyl-4-(2-methyl-1-{2,4,6-trihydroxy-3-[1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohex-1-en-1-yl)-2-methylpropyl]-5-(2-methylpropanoyl)phenyl}propyl)cyclohex-4-ene-1,3-dione belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 5-hydroxy-2,2,6,6-tetramethyl-4-(2-methyl-1-{2,4,6-trihydroxy-3-[1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohex-1-en-1-yl)-2-methylpropyl]-5-(2-methylpropanoyl)phenyl}propyl)cyclohex-4-ene-1,3-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Myrtucommulone a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Myrtucommulone A is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004161519082D          

 48 50  0  0  0  0            999 V2000
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5757   -3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454   -2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -0.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -0.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3242   -4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8625   -5.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3322   -4.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8558   -5.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3861   -4.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3802   -0.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
  4 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  2  0  0  0  0
 21 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 41 47  2  0  0  0  0
 18 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

HMDB0254980
     RDKit          3D
Myrtucommulone A
100102  0  0  0  0  0  0  0  0999 V2000
    0.3807    5.7470    0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459    4.8289    1.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    5.6393    1.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5844    3.5642    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711    3.4216    0.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857    2.4288    0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470    1.3544    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7911    1.5334   -0.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8029    0.2481   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708   -0.9580   -0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133   -1.2426   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -1.4882   -0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652   -1.5086   -2.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2081   -1.7608    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436   -3.2516    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229   -1.1010   -0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -1.3039    1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1627   -1.1415    2.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458   -1.0314    2.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8457    0.3756    2.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855   -2.0009    3.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7089   -1.3411    1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275   -1.6974    1.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893   -1.2733   -2.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914   -0.1327   -3.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705   -2.6275   -2.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5759    0.1603   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -0.9276   -0.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850    1.1788    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7350    1.0815    0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053    0.0486   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9667   -0.9936    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9582   -1.1948    1.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659   -2.0523   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3573   -3.4185    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1785   -1.8408   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2968   -2.1049   -1.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3723   -3.1581   -2.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8354   -0.9119   -2.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9986   -0.4397   -3.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7648   -1.4109   -3.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4127    0.1703   -1.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0339    1.2728   -2.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432    1.6388    1.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8705    1.4591    1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8440    1.1355    3.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525    2.2704    0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690    3.2045    1.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133    6.2629    1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204    5.1712    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974    6.5027    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227    4.8033    2.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036    5.4182    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755    6.6938    2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195    5.2026    2.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817    1.0536   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691   -1.8438   -0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538   -2.2147   -2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5364   -3.4949    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8588   -3.7799    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208   -3.7432   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2864   -1.7617   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5711   -0.0649   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2994   -1.0140   -1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101    0.7766    2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5146    0.9755    1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1532    0.4211    3.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880   -1.6382    3.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708   -2.0811    3.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701   -2.9921    2.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456   -1.2289   -2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947    0.8424   -2.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153   -0.1148   -4.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6903   -0.2123   -3.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714   -3.2262   -3.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232   -2.6198   -3.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946   -3.3074   -2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959   -1.7754   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683    2.0518   -0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8590   -1.3817    2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6750   -4.0156   -0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112   -4.0207    0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9579   -3.3373    1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5785   -1.7289   -1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4309   -0.9586    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6506   -2.7301    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6908   -1.2818   -3.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275   -0.0508   -4.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4651    0.4162   -2.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661   -1.7770   -4.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290   -2.2624   -3.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324   -0.6239   -3.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618    2.7758    1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2012    1.0238    0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2351    0.9572    2.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3958    2.4636    1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6777    0.8428    3.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497    0.2840    3.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    1.9178    3.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    3.9766    2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  2  0
 10 24  1  0
 24 25  1  0
 24 26  1  0
  9 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 42 43  2  0
 30 44  1  0
 44 45  1  0
 44 46  1  0
 29 47  2  0
 47 48  1  0
 47  6  1  0
 22 11  1  0
 42 31  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
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 48100  1  0
M  END

  Mrv1533004161519082D          

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   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3802   -0.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
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  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
  4 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 22 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 26 37  1  0  0  0  0
 37 38  2  0  0  0  0
 21 39  2  0  0  0  0
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 18 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254980

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(C1=C(O)C(C(=O)C(C)C)=C(O)C(C(C(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)=C1O)C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H52O10/c1-15(2)18(22-29(43)35(7,8)33(47)36(9,10)30(22)44)20-26(40)21(28(42)24(27(20)41)25(39)17(5)6)19(16(3)4)23-31(45)37(11,12)34(48)38(13,14)32(23)46/h15-19,40-43,45H,1-14H3

> <INCHI_KEY>
BIHONVMOJSPPFL-UHFFFAOYSA-N

> <FORMULA>
C38H52O10

> <MOLECULAR_WEIGHT>
668.824

> <EXACT_MASS>
668.356047874

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
71.6867830192351

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2,2,6,6-tetramethyl-4-(2-methyl-1-{2,4,6-trihydroxy-3-[1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohex-1-en-1-yl)-2-methylpropyl]-5-(2-methylpropanoyl)phenyl}propyl)cyclohex-4-ene-1,3-dione

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
9.894065141666669

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.585581603369919

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.927881880266687

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6718108159997245

> <JCHEM_POLAR_SURFACE_AREA>
186.49999999999997

> <JCHEM_REFRACTIVITY>
185.14590000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2,2,6,6-tetramethyl-4-(2-methyl-1-{2,4,6-trihydroxy-3-[1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohex-1-en-1-yl)-2-methylpropyl]-5-(2-methylpropanoyl)phenyl}propyl)cyclohex-4-ene-1,3-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254980
     RDKit          3D
Myrtucommulone A
100102  0  0  0  0  0  0  0  0999 V2000
    0.3807    5.7470    0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459    4.8289    1.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    5.6393    1.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5844    3.5642    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711    3.4216    0.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857    2.4288    0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470    1.3544    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7911    1.5334   -0.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8029    0.2481   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708   -0.9580   -0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133   -1.2426   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -1.4882   -0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652   -1.5086   -2.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2081   -1.7608    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436   -3.2516    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229   -1.1010   -0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -1.3039    1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1627   -1.1415    2.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458   -1.0314    2.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8457    0.3756    2.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855   -2.0009    3.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7089   -1.3411    1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275   -1.6974    1.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893   -1.2733   -2.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914   -0.1327   -3.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705   -2.6275   -2.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5759    0.1603   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -0.9276   -0.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850    1.1788    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7350    1.0815    0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053    0.0486   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9667   -0.9936    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9582   -1.1948    1.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659   -2.0523   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3573   -3.4185    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1785   -1.8408   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2968   -2.1049   -1.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3723   -3.1581   -2.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8354   -0.9119   -2.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9986   -0.4397   -3.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7648   -1.4109   -3.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4127    0.1703   -1.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0339    1.2728   -2.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432    1.6388    1.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8705    1.4591    1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8440    1.1355    3.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525    2.2704    0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690    3.2045    1.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133    6.2629    1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204    5.1712    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974    6.5027    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227    4.8033    2.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036    5.4182    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755    6.6938    2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195    5.2026    2.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817    1.0536   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691   -1.8438   -0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538   -2.2147   -2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5364   -3.4949    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8588   -3.7799    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208   -3.7432   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2864   -1.7617   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5711   -0.0649   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2994   -1.0140   -1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101    0.7766    2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5146    0.9755    1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1532    0.4211    3.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880   -1.6382    3.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708   -2.0811    3.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701   -2.9921    2.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456   -1.2289   -2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947    0.8424   -2.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153   -0.1148   -4.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6903   -0.2123   -3.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714   -3.2262   -3.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232   -2.6198   -3.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946   -3.3074   -2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959   -1.7754   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683    2.0518   -0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8590   -1.3817    2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6750   -4.0156   -0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112   -4.0207    0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9579   -3.3373    1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5785   -1.7289   -1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4309   -0.9586    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6506   -2.7301    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6908   -1.2818   -3.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275   -0.0508   -4.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4651    0.4162   -2.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661   -1.7770   -4.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290   -2.2624   -3.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324   -0.6239   -3.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618    2.7758    1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2012    1.0238    0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2351    0.9572    2.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3958    2.4636    1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6777    0.8428    3.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497    0.2840    3.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    1.9178    3.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    3.9766    2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  2  0
 10 24  1  0
 24 25  1  0
 24 26  1  0
  9 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 42 43  2  0
 30 44  1  0
 44 45  1  0
 44 46  1  0
 29 47  2  0
 47 48  1  0
 47  6  1  0
 22 11  1  0
 42 31  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  3 55  1  0
  8 56  1  0
 10 57  1  0
 13 58  1  0
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 28 78  1  0
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 35 83  1  0
 36 84  1  0
 36 85  1  0
 36 86  1  0
 40 87  1  0
 40 88  1  0
 40 89  1  0
 41 90  1  0
 41 91  1  0
 41 92  1  0
 44 93  1  0
 45 94  1  0
 45 95  1  0
 45 96  1  0
 46 97  1  0
 46 98  1  0
 46 99  1  0
 48100  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.808  -6.067   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.818  -4.353   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.679  -1.130   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.658  -1.130   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -11.805  -7.861   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.810 -10.687   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -11.820  -8.973   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -14.670 -11.550   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -16.531 -10.687   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -17.521  -8.973   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -17.338  -6.930   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -10.043  -1.673   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   18                                                  
CONECT    5    4    6   16                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13    5   17                                                  
CONECT   17   16                                                            
CONECT   18    4   19   47                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   39                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22   27   37                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   26   38                                                  
CONECT   38   37                                                            
CONECT   39   21   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   47                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   41   18   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  100    0
END

COMPND    HMDB0254980
HETATM    1  C1  UNL     1       0.381   5.747   0.867  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.246   4.829   1.742  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.579   5.639   1.844  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.584   3.564   1.115  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.871   3.422   0.840  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.786   2.429   0.720  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.447   1.354   0.031  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.791   1.533  -0.142  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.803   0.248  -0.426  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.571  -0.958  -0.935  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.813  -1.243  -0.270  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.980  -1.488  -0.766  1.00  0.00           C  
HETATM   13  O3  UNL     1       4.165  -1.509  -2.131  1.00  0.00           O  
HETATM   14  C11 UNL     1       5.208  -1.761   0.029  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.444  -3.252   0.006  1.00  0.00           C  
HETATM   16  C13 UNL     1       6.423  -1.101  -0.616  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.142  -1.304   1.427  1.00  0.00           C  
HETATM   18  O4  UNL     1       6.163  -1.141   2.051  1.00  0.00           O  
HETATM   19  C15 UNL     1       3.846  -1.031   2.117  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.846   0.376   2.618  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.786  -2.001   3.313  1.00  0.00           C  
HETATM   22  C18 UNL     1       2.709  -1.341   1.238  1.00  0.00           C  
HETATM   23  O5  UNL     1       1.628  -1.697   1.760  1.00  0.00           O  
HETATM   24  C19 UNL     1       1.289  -1.273  -2.346  1.00  0.00           C  
HETATM   25  C20 UNL     1       1.691  -0.133  -3.296  1.00  0.00           C  
HETATM   26  C21 UNL     1       1.671  -2.628  -2.845  1.00  0.00           C  
HETATM   27  C22 UNL     1      -0.576   0.160  -0.216  1.00  0.00           C  
HETATM   28  O6  UNL     1      -1.252  -0.928  -0.634  1.00  0.00           O  
HETATM   29  C23 UNL     1      -1.285   1.179   0.449  1.00  0.00           C  
HETATM   30  C24 UNL     1      -2.735   1.081   0.523  1.00  0.00           C  
HETATM   31  C25 UNL     1      -3.405   0.049  -0.254  1.00  0.00           C  
HETATM   32  C26 UNL     1      -3.967  -0.994   0.325  1.00  0.00           C  
HETATM   33  O7  UNL     1      -3.958  -1.195   1.727  1.00  0.00           O  
HETATM   34  C27 UNL     1      -4.666  -2.052  -0.420  1.00  0.00           C  
HETATM   35  C28 UNL     1      -4.357  -3.419   0.197  1.00  0.00           C  
HETATM   36  C29 UNL     1      -6.178  -1.841  -0.275  1.00  0.00           C  
HETATM   37  C30 UNL     1      -4.297  -2.105  -1.840  1.00  0.00           C  
HETATM   38  O8  UNL     1      -4.372  -3.158  -2.414  1.00  0.00           O  
HETATM   39  C31 UNL     1      -3.835  -0.912  -2.595  1.00  0.00           C  
HETATM   40  C32 UNL     1      -4.999  -0.440  -3.477  1.00  0.00           C  
HETATM   41  C33 UNL     1      -2.765  -1.411  -3.552  1.00  0.00           C  
HETATM   42  C34 UNL     1      -3.413   0.170  -1.726  1.00  0.00           C  
HETATM   43  O9  UNL     1      -3.034   1.273  -2.269  1.00  0.00           O  
HETATM   44  C35 UNL     1      -3.343   1.639   1.748  1.00  0.00           C  
HETATM   45  C36 UNL     1      -4.870   1.459   1.696  1.00  0.00           C  
HETATM   46  C37 UNL     1      -2.844   1.136   3.053  1.00  0.00           C  
HETATM   47  C38 UNL     1      -0.552   2.270   0.890  1.00  0.00           C  
HETATM   48  O10 UNL     1      -1.269   3.204   1.539  1.00  0.00           O  
HETATM   49  H1  UNL     1      -0.313   6.263   1.558  1.00  0.00           H  
HETATM   50  H2  UNL     1      -0.120   5.171   0.068  1.00  0.00           H  
HETATM   51  H3  UNL     1       0.997   6.503   0.348  1.00  0.00           H  
HETATM   52  H4  UNL     1       0.923   4.803   2.792  1.00  0.00           H  
HETATM   53  H5  UNL     1       3.204   5.418   0.952  1.00  0.00           H  
HETATM   54  H6  UNL     1       2.375   6.694   2.026  1.00  0.00           H  
HETATM   55  H7  UNL     1       3.119   5.203   2.700  1.00  0.00           H  
HETATM   56  H8  UNL     1       3.482   1.054  -0.571  1.00  0.00           H  
HETATM   57  H9  UNL     1       0.869  -1.844  -0.424  1.00  0.00           H  
HETATM   58  H10 UNL     1       4.754  -2.215  -2.541  1.00  0.00           H  
HETATM   59  H11 UNL     1       6.536  -3.495   0.072  1.00  0.00           H  
HETATM   60  H12 UNL     1       4.859  -3.780   0.812  1.00  0.00           H  
HETATM   61  H13 UNL     1       5.121  -3.743  -0.933  1.00  0.00           H  
HETATM   62  H14 UNL     1       7.286  -1.762  -0.397  1.00  0.00           H  
HETATM   63  H15 UNL     1       6.571  -0.065  -0.214  1.00  0.00           H  
HETATM   64  H16 UNL     1       6.299  -1.014  -1.716  1.00  0.00           H  
HETATM   65  H17 UNL     1       2.810   0.777   2.557  1.00  0.00           H  
HETATM   66  H18 UNL     1       4.515   0.975   1.959  1.00  0.00           H  
HETATM   67  H19 UNL     1       4.153   0.421   3.687  1.00  0.00           H  
HETATM   68  H20 UNL     1       2.988  -1.638   3.997  1.00  0.00           H  
HETATM   69  H21 UNL     1       4.771  -2.081   3.793  1.00  0.00           H  
HETATM   70  H22 UNL     1       3.470  -2.992   2.902  1.00  0.00           H  
HETATM   71  H23 UNL     1       0.146  -1.229  -2.460  1.00  0.00           H  
HETATM   72  H24 UNL     1       1.595   0.842  -2.787  1.00  0.00           H  
HETATM   73  H25 UNL     1       0.915  -0.115  -4.128  1.00  0.00           H  
HETATM   74  H26 UNL     1       2.690  -0.212  -3.712  1.00  0.00           H  
HETATM   75  H27 UNL     1       0.771  -3.226  -3.205  1.00  0.00           H  
HETATM   76  H28 UNL     1       2.323  -2.620  -3.756  1.00  0.00           H  
HETATM   77  H29 UNL     1       2.095  -3.307  -2.046  1.00  0.00           H  
HETATM   78  H30 UNL     1      -1.196  -1.775  -1.020  1.00  0.00           H  
HETATM   79  H31 UNL     1      -2.968   2.052  -0.245  1.00  0.00           H  
HETATM   80  H32 UNL     1      -4.859  -1.382   2.144  1.00  0.00           H  
HETATM   81  H33 UNL     1      -3.675  -4.016  -0.420  1.00  0.00           H  
HETATM   82  H34 UNL     1      -5.311  -4.021   0.302  1.00  0.00           H  
HETATM   83  H35 UNL     1      -3.958  -3.337   1.221  1.00  0.00           H  
HETATM   84  H36 UNL     1      -6.578  -1.729  -1.304  1.00  0.00           H  
HETATM   85  H37 UNL     1      -6.431  -0.959   0.314  1.00  0.00           H  
HETATM   86  H38 UNL     1      -6.651  -2.730   0.182  1.00  0.00           H  
HETATM   87  H39 UNL     1      -5.691  -1.282  -3.670  1.00  0.00           H  
HETATM   88  H40 UNL     1      -4.527  -0.051  -4.416  1.00  0.00           H  
HETATM   89  H41 UNL     1      -5.465   0.416  -2.940  1.00  0.00           H  
HETATM   90  H42 UNL     1      -3.266  -1.777  -4.470  1.00  0.00           H  
HETATM   91  H43 UNL     1      -2.229  -2.262  -3.032  1.00  0.00           H  
HETATM   92  H44 UNL     1      -2.032  -0.624  -3.780  1.00  0.00           H  
HETATM   93  H45 UNL     1      -3.262   2.776   1.818  1.00  0.00           H  
HETATM   94  H46 UNL     1      -5.201   1.024   0.746  1.00  0.00           H  
HETATM   95  H47 UNL     1      -5.235   0.957   2.610  1.00  0.00           H  
HETATM   96  H48 UNL     1      -5.396   2.464   1.726  1.00  0.00           H  
HETATM   97  H49 UNL     1      -3.678   0.843   3.758  1.00  0.00           H  
HETATM   98  H50 UNL     1      -2.150   0.284   3.024  1.00  0.00           H  
HETATM   99  H51 UNL     1      -2.290   1.918   3.661  1.00  0.00           H  
HETATM  100  H52 UNL     1      -1.044   3.977   2.037  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3    4   52
CONECT    3   53   54   55
CONECT    4    5    5    6
CONECT    6    7    7   47
CONECT    7    8    9
CONECT    8   56
CONECT    9   10   27   27
CONECT   10   11   24   57
CONECT   11   12   12   22
CONECT   12   13   14
CONECT   13   58
CONECT   14   15   16   17
CONECT   15   59   60   61
CONECT   16   62   63   64
CONECT   17   18   18   19
CONECT   19   20   21   22
CONECT   20   65   66   67
CONECT   21   68   69   70
CONECT   22   23   23
CONECT   24   25   26   71
CONECT   25   72   73   74
CONECT   26   75   76   77
CONECT   27   28   29
CONECT   28   78
CONECT   29   30   47   47
CONECT   30   31   44   79
CONECT   31   32   32   42
CONECT   32   33   34
CONECT   33   80
CONECT   34   35   36   37
CONECT   35   81   82   83
CONECT   36   84   85   86
CONECT   37   38   38   39
CONECT   39   40   41   42
CONECT   40   87   88   89
CONECT   41   90   91   92
CONECT   42   43   43
CONECT   44   45   46   93
CONECT   45   94   95   96
CONECT   46   97   98   99
CONECT   47   48
CONECT   48  100
END

HMDB0254980
     RDKit          3D
Myrtucommulone A
100102  0  0  0  0  0  0  0  0999 V2000
    0.3807    5.7470    0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459    4.8289    1.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    5.6393    1.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5844    3.5642    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711    3.4216    0.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857    2.4288    0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470    1.3544    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7911    1.5334   -0.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8029    0.2481   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708   -0.9580   -0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133   -1.2426   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -1.4882   -0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652   -1.5086   -2.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2081   -1.7608    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436   -3.2516    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229   -1.1010   -0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -1.3039    1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1627   -1.1415    2.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458   -1.0314    2.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8457    0.3756    2.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855   -2.0009    3.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7089   -1.3411    1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275   -1.6974    1.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893   -1.2733   -2.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914   -0.1327   -3.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705   -2.6275   -2.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5759    0.1603   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -0.9276   -0.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850    1.1788    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7350    1.0815    0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053    0.0486   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9667   -0.9936    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9582   -1.1948    1.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659   -2.0523   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3573   -3.4185    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1785   -1.8408   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2968   -2.1049   -1.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3723   -3.1581   -2.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8354   -0.9119   -2.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9986   -0.4397   -3.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7648   -1.4109   -3.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4127    0.1703   -1.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0339    1.2728   -2.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432    1.6388    1.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8705    1.4591    1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8440    1.1355    3.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525    2.2704    0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690    3.2045    1.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133    6.2629    1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204    5.1712    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974    6.5027    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227    4.8033    2.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036    5.4182    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755    6.6938    2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195    5.2026    2.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817    1.0536   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691   -1.8438   -0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538   -2.2147   -2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5364   -3.4949    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8588   -3.7799    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208   -3.7432   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2864   -1.7617   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5711   -0.0649   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2994   -1.0140   -1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101    0.7766    2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5146    0.9755    1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1532    0.4211    3.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880   -1.6382    3.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708   -2.0811    3.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701   -2.9921    2.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456   -1.2289   -2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947    0.8424   -2.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153   -0.1148   -4.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6903   -0.2123   -3.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714   -3.2262   -3.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232   -2.6198   -3.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946   -3.3074   -2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959   -1.7754   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683    2.0518   -0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8590   -1.3817    2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6750   -4.0156   -0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112   -4.0207    0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9579   -3.3373    1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5785   -1.7289   -1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4309   -0.9586    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6506   -2.7301    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6908   -1.2818   -3.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275   -0.0508   -4.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4651    0.4162   -2.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661   -1.7770   -4.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290   -2.2624   -3.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324   -0.6239   -3.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618    2.7758    1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2012    1.0238    0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2351    0.9572    2.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3958    2.4636    1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6777    0.8428    3.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497    0.2840    3.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    1.9178    3.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    3.9766    2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  2  0
 10 24  1  0
 24 25  1  0
 24 26  1  0
  9 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 42 43  2  0
 30 44  1  0
 44 45  1  0
 44 46  1  0
 29 47  2  0
 47 48  1  0
 47  6  1  0
 22 11  1  0
 42 31  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  3 55  1  0
  8 56  1  0
 10 57  1  0
 13 58  1  0
 15 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 16 64  1  0
 20 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 21 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 26 77  1  0
 28 78  1  0
 30 79  1  0
 33 80  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  0
 36 85  1  0
 36 86  1  0
 40 87  1  0
 40 88  1  0
 40 89  1  0
 41 90  1  0
 41 91  1  0
 41 92  1  0
 44 93  1  0
 45 94  1  0
 45 95  1  0
 45 96  1  0
 46 97  1  0
 46 98  1  0
 46 99  1  0
 48100  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₈H₅₂O₁₀

Average Molecular Weight

668.824

Monoisotopic Molecular Weight

668.356047874

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(C1=C(O)C(C(=O)C(C)C)=C(O)C(C(C(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)=C1O)C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O

InChI Identifier

InChI=1S/C38H52O10/c1-15(2)18(22-29(43)35(7,8)33(47)36(9,10)30(22)44)20-26(40)21(28(42)24(27(20)41)25(39)17(5)6)19(16(3)4)23-31(45)37(11,12)34(48)38(13,14)32(23)46/h15-19,40-43,45H,1-14H3

InChI Key

BIHONVMOJSPPFL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Acylphloroglucinol derivative
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Benzenetriol
Phenylpropane
Phloroglucinol derivative
Benzoyl
M-benzoquinone
Aryl alkyl ketone
Quinone
Phenol
Cyclohexenone
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Cyclic ketone
Enol
Polyol
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.59	ALOGPS
logP	9.89	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.93	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	186.5 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	185.15 m³·mol⁻¹	ChemAxon
Polarizability	71.69 Å³	ChemAxon
Number of Rings	3	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
DeepCCS	[M+H]+	261.244	30932474
DeepCCS	[M-H]-	259.349	30932474
DeepCCS	[M-2H]-	293.001	30932474
DeepCCS	[M+Na]+	266.956	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Myrtucommulone A	CC(C)C(C1=C(O)C(C(=O)C(C)C)=C(O)C(C(C(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)=C1O)C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O	5364.6	Standard polar	33892256
Myrtucommulone A	CC(C)C(C1=C(O)C(C(=O)C(C)C)=C(O)C(C(C(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)=C1O)C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O	3898.1	Standard non polar	33892256
Myrtucommulone A	CC(C)C(C1=C(O)C(C(=O)C(C)C)=C(O)C(C(C(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)=C1O)C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O	3887.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Myrtucommulone A,1TMS,isomer #3	CC(C)C(=O)C1=C(O)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O[Si](C)(C)C)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O	3975.1	Semi standard non polar	33892256
Myrtucommulone A,1TMS,isomer #3	CC(C)C(=O)C1=C(O)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O[Si](C)(C)C)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O	4272.6	Standard non polar	33892256
Myrtucommulone A,1TMS,isomer #3	CC(C)C(=O)C1=C(O)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O[Si](C)(C)C)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O	5016.2	Standard polar	33892256
Myrtucommulone A,2TMS,isomer #1	CC(C)C(=O)C1=C(O[Si](C)(C)C)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O[Si](C)(C)C	3907.9	Semi standard non polar	33892256
Myrtucommulone A,2TMS,isomer #1	CC(C)C(=O)C1=C(O[Si](C)(C)C)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O[Si](C)(C)C	4372.4	Standard non polar	33892256
Myrtucommulone A,2TMS,isomer #1	CC(C)C(=O)C1=C(O[Si](C)(C)C)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O[Si](C)(C)C	4931.0	Standard polar	33892256
Myrtucommulone A,2TMS,isomer #3	CC(C)C(=O)C1=C(O)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O[Si](C)(C)C)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O[Si](C)(C)C	3915.8	Semi standard non polar	33892256
Myrtucommulone A,2TMS,isomer #3	CC(C)C(=O)C1=C(O)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O[Si](C)(C)C)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O[Si](C)(C)C	4360.2	Standard non polar	33892256
Myrtucommulone A,2TMS,isomer #3	CC(C)C(=O)C1=C(O)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O[Si](C)(C)C)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O[Si](C)(C)C	4917.8	Standard polar	33892256
Myrtucommulone A,2TMS,isomer #6	CC(C)C(=O)C1=C(O)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O[Si](C)(C)C)C(C(C2=C(O[Si](C)(C)C)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O	3908.0	Semi standard non polar	33892256
Myrtucommulone A,2TMS,isomer #6	CC(C)C(=O)C1=C(O)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O[Si](C)(C)C)C(C(C2=C(O[Si](C)(C)C)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O	4357.3	Standard non polar	33892256
Myrtucommulone A,2TMS,isomer #6	CC(C)C(=O)C1=C(O)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O[Si](C)(C)C)C(C(C2=C(O[Si](C)(C)C)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O	4801.7	Standard polar	33892256
Myrtucommulone A,3TMS,isomer #1	CC(C)C(=O)C1=C(O[Si](C)(C)C)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O)C(C(C2=C(O[Si](C)(C)C)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O[Si](C)(C)C	3851.2	Semi standard non polar	33892256
Myrtucommulone A,3TMS,isomer #1	CC(C)C(=O)C1=C(O[Si](C)(C)C)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O)C(C(C2=C(O[Si](C)(C)C)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O[Si](C)(C)C	4440.0	Standard non polar	33892256
Myrtucommulone A,3TMS,isomer #1	CC(C)C(=O)C1=C(O[Si](C)(C)C)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O)C(C(C2=C(O[Si](C)(C)C)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O[Si](C)(C)C	4648.9	Standard polar	33892256
Myrtucommulone A,3TMS,isomer #2	CC(C)C(=O)C1=C(O[Si](C)(C)C)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O[Si](C)(C)C)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O[Si](C)(C)C	3862.5	Semi standard non polar	33892256
Myrtucommulone A,3TMS,isomer #2	CC(C)C(=O)C1=C(O[Si](C)(C)C)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O[Si](C)(C)C)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O[Si](C)(C)C	4437.4	Standard non polar	33892256
Myrtucommulone A,3TMS,isomer #2	CC(C)C(=O)C1=C(O[Si](C)(C)C)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O[Si](C)(C)C)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O[Si](C)(C)C	4785.5	Standard polar	33892256
Myrtucommulone A,3TMS,isomer #3	CC(C)C(=O)C1=C(O)C(C(C2=C(O[Si](C)(C)C)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O[Si](C)(C)C)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O[Si](C)(C)C	3846.7	Semi standard non polar	33892256
Myrtucommulone A,3TMS,isomer #3	CC(C)C(=O)C1=C(O)C(C(C2=C(O[Si](C)(C)C)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O[Si](C)(C)C)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O[Si](C)(C)C	4429.2	Standard non polar	33892256
Myrtucommulone A,3TMS,isomer #3	CC(C)C(=O)C1=C(O)C(C(C2=C(O[Si](C)(C)C)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O[Si](C)(C)C)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O[Si](C)(C)C	4631.5	Standard polar	33892256
Myrtucommulone A,3TMS,isomer #5	CC(C)C(=O)C1=C(O)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O[Si](C)(C)C)C(C(C2=C(O[Si](C)(C)C)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O[Si](C)(C)C	3849.8	Semi standard non polar	33892256
Myrtucommulone A,3TMS,isomer #5	CC(C)C(=O)C1=C(O)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O[Si](C)(C)C)C(C(C2=C(O[Si](C)(C)C)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O[Si](C)(C)C	4429.6	Standard non polar	33892256
Myrtucommulone A,3TMS,isomer #5	CC(C)C(=O)C1=C(O)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O[Si](C)(C)C)C(C(C2=C(O[Si](C)(C)C)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O[Si](C)(C)C	4630.1	Standard polar	33892256
Myrtucommulone A,3TMS,isomer #6	CC(C)C(=O)C1=C(O)C(C(C2=C(O[Si](C)(C)C)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O[Si](C)(C)C)C(C(C2=C(O[Si](C)(C)C)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O	3848.3	Semi standard non polar	33892256
Myrtucommulone A,3TMS,isomer #6	CC(C)C(=O)C1=C(O)C(C(C2=C(O[Si](C)(C)C)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O[Si](C)(C)C)C(C(C2=C(O[Si](C)(C)C)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O	4423.6	Standard non polar	33892256
Myrtucommulone A,3TMS,isomer #6	CC(C)C(=O)C1=C(O)C(C(C2=C(O[Si](C)(C)C)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O[Si](C)(C)C)C(C(C2=C(O[Si](C)(C)C)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O	4456.2	Standard polar	33892256
Myrtucommulone A,1TBDMS,isomer #3	CC(C)C(=O)C1=C(O)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O	4195.3	Semi standard non polar	33892256
Myrtucommulone A,1TBDMS,isomer #3	CC(C)C(=O)C1=C(O)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O	4494.4	Standard non polar	33892256
Myrtucommulone A,1TBDMS,isomer #3	CC(C)C(=O)C1=C(O)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O	5100.1	Standard polar	33892256
Myrtucommulone A,2TBDMS,isomer #1	CC(C)C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O[Si](C)(C)C(C)(C)C	4315.5	Semi standard non polar	33892256
Myrtucommulone A,2TBDMS,isomer #1	CC(C)C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O[Si](C)(C)C(C)(C)C	4768.8	Standard non polar	33892256
Myrtucommulone A,2TBDMS,isomer #1	CC(C)C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O[Si](C)(C)C(C)(C)C	5063.7	Standard polar	33892256
Myrtucommulone A,2TBDMS,isomer #3	CC(C)C(=O)C1=C(O)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O[Si](C)(C)C(C)(C)C	4344.1	Semi standard non polar	33892256
Myrtucommulone A,2TBDMS,isomer #3	CC(C)C(=O)C1=C(O)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O[Si](C)(C)C(C)(C)C	4756.2	Standard non polar	33892256
Myrtucommulone A,2TBDMS,isomer #3	CC(C)C(=O)C1=C(O)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O[Si](C)(C)C(C)(C)C	5051.6	Standard polar	33892256
Myrtucommulone A,2TBDMS,isomer #6	CC(C)C(=O)C1=C(O)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C(C2=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O	4329.4	Semi standard non polar	33892256
Myrtucommulone A,2TBDMS,isomer #6	CC(C)C(=O)C1=C(O)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C(C2=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O	4740.6	Standard non polar	33892256
Myrtucommulone A,2TBDMS,isomer #6	CC(C)C(=O)C1=C(O)C(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C(C2=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)=C1O	4913.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Myrtucommulone A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myrtucommulone A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myrtucommulone A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myrtucommulone A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myrtucommulone A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myrtucommulone A GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myrtucommulone A GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myrtucommulone A GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myrtucommulone A GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myrtucommulone A GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myrtucommulone A GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-04	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 - Myrtucommulone A 10V, Positive-QTOF	splash10-014i-0000009000-3f462738ec17dfb49f57	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrtucommulone A 20V, Positive-QTOF	splash10-0fte-0101149000-f54af36d2caafab0b824	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrtucommulone A 40V, Positive-QTOF	splash10-0005-0021692000-365063b660dd42175d2c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrtucommulone A 10V, Negative-QTOF	splash10-014i-0000009000-f527e88c08c1a808b54c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrtucommulone A 20V, Negative-QTOF	splash10-014i-0000319000-eee69f2460ce7ef57849	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrtucommulone A 40V, Negative-QTOF	splash10-00kg-0141921000-b399db7c12e245e848e6	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10327116

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Myrtucommulone A (HMDB0254980)

MOL for HMDB0254980 (Myrtucommulone A)

3D MOL for HMDB0254980 (Myrtucommulone A)

3D SDF for HMDB0254980 (Myrtucommulone A)

3D-SDF for HMDB0254980 (Myrtucommulone A)

PDB for HMDB0254980 (Myrtucommulone A)

3D PDB for HMDB0254980 (Myrtucommulone A)

SMILES for HMDB0254980 (Myrtucommulone A)

INCHI for HMDB0254980 (Myrtucommulone A)

Structure for HMDB0254980 (Myrtucommulone A)

3D Structure for HMDB0254980 (Myrtucommulone A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra