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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:41:44 UTC

Update Date

2022-03-07 02:52:53 UTC

HMDB ID

HMDB0031228

Secondary Accession Numbers

HMDB31228

Metabolite Identification

Common Name

Mosinone A

Description

Mosinone A belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain. Based on a literature review a small amount of articles have been published on Mosinone A.

Structure

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


  Mrv0541 05061305492D          

 44 45  0  0  0  0            999 V2000
    9.9858   -9.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6641    1.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6502   -8.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1351   -8.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7996   -7.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2845   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9489   -6.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4339   -5.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0983   -4.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5832   -3.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2477   -3.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7326   -2.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3970   -1.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5765   -1.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2410   -0.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4974    0.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9454    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437    1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876    0.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4205   -0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0849   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587    2.1272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    2.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9356   -1.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773    2.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107   -0.8483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    0.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    0.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 26 25  1  0  0  0  0
 29  2  1  0  0  0  0
 29 27  1  0  0  0  0
 30 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 20  1  0  0  0  0
 31 21  1  0  0  0  0
 32 22  1  0  0  0  0
 32 28  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35 25  1  0  0  0  0
 35 33  1  0  0  0  0
 36 26  1  0  0  0  0
 36 34  1  0  0  0  0
 37 30  1  0  0  0  0
 38 29  2  0  0  0  0
 39 31  2  0  0  0  0
 40 33  1  0  0  0  0
 41 34  1  0  0  0  0
 42 37  2  0  0  0  0
 43 32  1  0  0  0  0
 43 37  1  0  0  0  0
 44 35  1  0  0  0  0
 44 36  1  0  0  0  0
M  END

HMDB0031228
     RDKit          3D
Mosinone A
108109  0  0  0  0  0  0  0  0999 V2000
   15.1927    0.1779   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1803   -0.2506   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7781    0.1548   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3306   -0.4268   -1.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9366   -0.0332   -2.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7206    1.4416   -2.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3054    1.7150   -2.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2948    1.2168   -1.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4551    1.8218   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3809    1.2440    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    1.5747   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845    0.6901   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3762   -0.7448   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756   -1.4754    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246   -1.4844    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948   -1.9458   -0.7860 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   -0.4565    1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8531    0.7645    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471    1.0941    0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181    0.1162    1.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0805   -0.2472    2.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811   -0.9360    3.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286   -1.1098    1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583   -0.5924    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883   -1.5210   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6930   -1.6395    0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7816   -2.5011   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9175   -2.5635    0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7744   -3.4472    0.7903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0561   -1.6586    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6908   -0.3465    1.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0901   -0.1893    1.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4755   -0.6490    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9715   -0.3381    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1535    1.1498    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5319    1.3585   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5340    1.0953    0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9284    1.2648    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3038    1.8920   -1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8270    0.8736    0.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4712    0.2932   -1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2488    0.1861   -2.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4298   -0.5879   -1.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.0122    1.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7810    1.0469   -1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4839   -0.6666   -1.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1117    0.5377   -0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4136    0.2769    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2940   -1.3331   -0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7616    1.2630   -0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0990   -0.2335    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0410   -0.1589   -2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3250   -1.5447   -1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2192   -0.4965   -1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7020   -0.5191   -3.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3585    1.7758   -3.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0747    2.0227   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1288    1.2495   -3.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1058    2.8110   -2.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2513    1.4822   -2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046    0.1124   -1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4148    1.5979   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3318    2.9226   -0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5913    0.2107    0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4777    1.8888    1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8525    2.6509   -0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668    1.0571   -0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -1.2379   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4611   -1.0404   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8307   -2.5718    0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6614   -1.1037    1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7244   -2.4663    1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447   -2.0220   -1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5497    1.6297    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325    0.5602   -0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5260    2.1382    1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542    1.2249    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378    0.5344    2.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420    0.6704    2.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0898   -1.5333    3.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -2.1906    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731   -1.1202    2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415    0.3968    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339   -0.5370   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7040   -1.1443   -1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0222   -2.5470   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4230   -2.1607    1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0025   -0.6223    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4060   -3.5337   -0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1278   -2.1365   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0894    0.3297    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5581    0.2676    2.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3154    0.9322    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8106   -0.6213    2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9703    0.0264   -0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2508   -1.6526   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5626   -0.8900    0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1989    1.4928    1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.4839    2.4281   -1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0968    2.6592   -0.9068 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
  6  7  1  0
  7  8  1  0
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M  END


  Mrv0541 05061305492D          

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M  END
> <DATABASE_ID>
HMDB0031228

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC\C=C/CCC(O)C1CCC(O1)C(O)CCCCCC(=O)CCCCC1CC(CC(C)=O)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C37H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-16-23-33(40)35-25-26-36(44-35)34(41)24-17-14-15-20-31(39)21-18-19-22-32-28-30(27-29(2)38)37(42)43-32/h12-13,30,32-36,40-41H,3-11,14-28H2,1-2H3/b13-12-

> <INCHI_KEY>
MEZMFFSHBLPWKU-SEYXRHQNSA-N

> <FORMULA>
C37H64O7

> <MOLECULAR_WEIGHT>
620.8999

> <EXACT_MASS>
620.465204402

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
75.96429191981812

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(11-hydroxy-11-{5-[(4Z)-1-hydroxypentadec-4-en-1-yl]oxolan-2-yl}-5-oxoundecyl)-3-(2-oxopropyl)oxolan-2-one

> <ALOGPS_LOGP>
7.15

> <JCHEM_LOGP>
8.230829968666667

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.495907503468363

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.893757939987257

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148665083868692

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000002

> <JCHEM_REFRACTIVITY>
176.7808

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(11-hydroxy-11-{5-[(4Z)-1-hydroxypentadec-4-en-1-yl]oxolan-2-yl}-5-oxoundecyl)-3-(2-oxopropyl)oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031228
     RDKit          3D
Mosinone A
108109  0  0  0  0  0  0  0  0999 V2000
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  -11.5626   -0.8900    0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3507    1.6489   -0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1989    1.4928    1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5795    2.3720   -0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3565    0.0699    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3377    1.7812    1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7083    1.1063   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4839    2.4281   -1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0968    2.6592   -0.9068 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 36 41  1  0
 41 42  2  0
 41 43  1  0
 20 44  1  0
 44 17  1  0
 43 34  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 16 73  1  0
 17 74  1  0
 18 75  1  0
 18 76  1  0
 19 77  1  0
 19 78  1  0
 20 79  1  0
 21 80  1  0
 22 81  1  0
 23 82  1  0
 23 83  1  0
 24 84  1  0
 24 85  1  0
 25 86  1  0
 25 87  1  0
 26 88  1  0
 26 89  1  0
 27 90  1  0
 27 91  1  0
 30 92  1  0
 30 93  1  0
 31 94  1  0
 31 95  1  0
 32 96  1  0
 32 97  1  0
 33 98  1  0
 33 99  1  0
 34100  1  0
 35101  1  0
 35102  1  0
 36103  1  0
 37104  1  0
 37105  1  0
 39106  1  0
 39107  1  0
 39108  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      18.640 -17.983   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.706   2.886   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.014 -16.576   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.919 -15.330   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.293 -13.923   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.198 -12.677   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.571 -11.270   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.477 -10.025   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.850  -8.618   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.755  -7.372   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.129  -5.965   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.034  -4.719   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.408  -3.312   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.090   1.675   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.756   2.445   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.876  -3.151   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.423   2.445   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.421   2.445   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.088   1.675   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.422   1.675   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.755   1.675   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.246   2.445   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.250  -1.744   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.757   1.675   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.862   1.157   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.831   2.302   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.548   1.318   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.986   2.302   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.175   2.725   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.017   1.157   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.089   2.445   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.580   1.675   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.718  -1.583   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.091   2.445   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.092  -0.177   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.425   1.675   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.247  -0.177   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.270   3.971   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.089   3.985   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      14.813  -2.829   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      12.091   3.985   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -4.873  -1.583   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.740   0.144   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      13.586   0.144   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   29                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   16                                                       
CONECT   14   15   17                                                       
CONECT   15   14   20                                                       
CONECT   16   13   23                                                       
CONECT   17   14   24                                                       
CONECT   18   19   21                                                       
CONECT   19   18   22                                                       
CONECT   20   15   31                                                       
CONECT   21   18   31                                                       
CONECT   22   19   32                                                       
CONECT   23   16   33                                                       
CONECT   24   17   34                                                       
CONECT   25   26   35                                                       
CONECT   26   25   36                                                       
CONECT   27   29   30                                                       
CONECT   28   30   32                                                       
CONECT   29    2   27   38                                                  
CONECT   30   27   28   37                                                  
CONECT   31   20   21   39                                                  
CONECT   32   22   28   43                                                  
CONECT   33   23   35   40                                                  
CONECT   34   24   36   41                                                  
CONECT   35   25   33   44                                                  
CONECT   36   26   34   44                                                  
CONECT   37   30   42   43                                                  
CONECT   38   29                                                            
CONECT   39   31                                                            
CONECT   40   33                                                            
CONECT   41   34                                                            
CONECT   42   37                                                            
CONECT   43   32   37                                                       
CONECT   44   35   36                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

COMPND    HMDB0031228
HETATM    1  C1  UNL     1      15.193   0.178  -1.286  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.180  -0.251  -0.274  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.778   0.155  -0.640  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.331  -0.427  -1.951  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.937  -0.033  -2.320  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.721   1.442  -2.458  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.305   1.715  -2.840  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.295   1.217  -1.843  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.455   1.822  -0.492  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.381   1.244   0.444  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.072   1.575  -0.116  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.185   0.690  -0.469  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.376  -0.745  -0.355  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.476  -1.475   0.569  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.025  -1.484   0.394  1.00  0.00           C  
HETATM   16  O1  UNL     1       2.495  -1.946  -0.786  1.00  0.00           O  
HETATM   17  C16 UNL     1       2.215  -0.457   1.121  1.00  0.00           C  
HETATM   18  C17 UNL     1       1.853   0.764   0.358  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.447   1.094   0.819  1.00  0.00           C  
HETATM   20  C19 UNL     1       0.218   0.116   1.872  1.00  0.00           C  
HETATM   21  C20 UNL     1      -1.081  -0.247   2.394  1.00  0.00           C  
HETATM   22  O2  UNL     1      -0.881  -0.936   3.663  1.00  0.00           O  
HETATM   23  C21 UNL     1      -2.029  -1.110   1.671  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.458  -0.592   0.354  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.488  -1.521  -0.325  1.00  0.00           C  
HETATM   26  C24 UNL     1      -4.693  -1.640   0.567  1.00  0.00           C  
HETATM   27  C25 UNL     1      -5.782  -2.501  -0.035  1.00  0.00           C  
HETATM   28  C26 UNL     1      -6.918  -2.564   0.959  1.00  0.00           C  
HETATM   29  O3  UNL     1      -7.774  -3.447   0.790  1.00  0.00           O  
HETATM   30  C27 UNL     1      -7.056  -1.659   2.087  1.00  0.00           C  
HETATM   31  C28 UNL     1      -7.691  -0.346   1.929  1.00  0.00           C  
HETATM   32  C29 UNL     1      -9.090  -0.189   1.514  1.00  0.00           C  
HETATM   33  C30 UNL     1      -9.476  -0.649   0.160  1.00  0.00           C  
HETATM   34  C31 UNL     1     -10.971  -0.338   0.004  1.00  0.00           C  
HETATM   35  C32 UNL     1     -11.153   1.150   0.151  1.00  0.00           C  
HETATM   36  C33 UNL     1     -12.532   1.358  -0.512  1.00  0.00           C  
HETATM   37  C34 UNL     1     -13.534   1.095   0.576  1.00  0.00           C  
HETATM   38  C35 UNL     1     -14.928   1.265   0.169  1.00  0.00           C  
HETATM   39  C36 UNL     1     -15.304   1.892  -1.115  1.00  0.00           C  
HETATM   40  O4  UNL     1     -15.827   0.874   0.922  1.00  0.00           O  
HETATM   41  C37 UNL     1     -12.471   0.293  -1.541  1.00  0.00           C  
HETATM   42  O5  UNL     1     -13.249   0.186  -2.510  1.00  0.00           O  
HETATM   43  O6  UNL     1     -11.430  -0.588  -1.298  1.00  0.00           O  
HETATM   44  O7  UNL     1       0.986  -1.012   1.563  1.00  0.00           O  
HETATM   45  H1  UNL     1      14.781   1.047  -1.861  1.00  0.00           H  
HETATM   46  H2  UNL     1      15.484  -0.667  -1.972  1.00  0.00           H  
HETATM   47  H3  UNL     1      16.112   0.538  -0.784  1.00  0.00           H  
HETATM   48  H4  UNL     1      14.414   0.277   0.693  1.00  0.00           H  
HETATM   49  H5  UNL     1      14.294  -1.333  -0.058  1.00  0.00           H  
HETATM   50  H6  UNL     1      12.762   1.263  -0.687  1.00  0.00           H  
HETATM   51  H7  UNL     1      12.099  -0.234   0.158  1.00  0.00           H  
HETATM   52  H8  UNL     1      13.041  -0.159  -2.740  1.00  0.00           H  
HETATM   53  H9  UNL     1      12.325  -1.545  -1.845  1.00  0.00           H  
HETATM   54  H10 UNL     1      10.219  -0.497  -1.585  1.00  0.00           H  
HETATM   55  H11 UNL     1      10.702  -0.519  -3.300  1.00  0.00           H  
HETATM   56  H12 UNL     1      11.358   1.776  -3.325  1.00  0.00           H  
HETATM   57  H13 UNL     1      11.075   2.023  -1.593  1.00  0.00           H  
HETATM   58  H14 UNL     1       9.129   1.249  -3.853  1.00  0.00           H  
HETATM   59  H15 UNL     1       9.106   2.811  -2.995  1.00  0.00           H  
HETATM   60  H16 UNL     1       7.251   1.482  -2.186  1.00  0.00           H  
HETATM   61  H17 UNL     1       8.305   0.112  -1.835  1.00  0.00           H  
HETATM   62  H18 UNL     1       9.415   1.598  -0.002  1.00  0.00           H  
HETATM   63  H19 UNL     1       8.332   2.923  -0.540  1.00  0.00           H  
HETATM   64  H20 UNL     1       7.591   0.211   0.689  1.00  0.00           H  
HETATM   65  H21 UNL     1       7.478   1.889   1.384  1.00  0.00           H  
HETATM   66  H22 UNL     1       5.853   2.651  -0.236  1.00  0.00           H  
HETATM   67  H23 UNL     1       4.267   1.057  -0.907  1.00  0.00           H  
HETATM   68  H24 UNL     1       5.222  -1.238  -1.396  1.00  0.00           H  
HETATM   69  H25 UNL     1       6.461  -1.040  -0.178  1.00  0.00           H  
HETATM   70  H26 UNL     1       4.831  -2.572   0.573  1.00  0.00           H  
HETATM   71  H27 UNL     1       4.661  -1.104   1.645  1.00  0.00           H  
HETATM   72  H28 UNL     1       2.724  -2.466   1.086  1.00  0.00           H  
HETATM   73  H29 UNL     1       3.245  -2.022  -1.438  1.00  0.00           H  
HETATM   74  H30 UNL     1       2.761  -0.173   2.041  1.00  0.00           H  
HETATM   75  H31 UNL     1       2.550   1.630   0.573  1.00  0.00           H  
HETATM   76  H32 UNL     1       1.932   0.560  -0.713  1.00  0.00           H  
HETATM   77  H33 UNL     1       0.526   2.138   1.285  1.00  0.00           H  
HETATM   78  H34 UNL     1      -0.254   1.225   0.010  1.00  0.00           H  
HETATM   79  H35 UNL     1       0.838   0.534   2.785  1.00  0.00           H  
HETATM   80  H36 UNL     1      -1.642   0.670   2.743  1.00  0.00           H  
HETATM   81  H37 UNL     1      -0.090  -1.533   3.509  1.00  0.00           H  
HETATM   82  H38 UNL     1      -1.753  -2.191   1.659  1.00  0.00           H  
HETATM   83  H39 UNL     1      -2.973  -1.120   2.316  1.00  0.00           H  
HETATM   84  H40 UNL     1      -2.942   0.397   0.410  1.00  0.00           H  
HETATM   85  H41 UNL     1      -1.634  -0.537  -0.397  1.00  0.00           H  
HETATM   86  H42 UNL     1      -3.704  -1.144  -1.317  1.00  0.00           H  
HETATM   87  H43 UNL     1      -3.022  -2.547  -0.338  1.00  0.00           H  
HETATM   88  H44 UNL     1      -4.423  -2.161   1.522  1.00  0.00           H  
HETATM   89  H45 UNL     1      -5.003  -0.622   0.827  1.00  0.00           H  
HETATM   90  H46 UNL     1      -5.406  -3.534  -0.195  1.00  0.00           H  
HETATM   91  H47 UNL     1      -6.128  -2.136  -1.014  1.00  0.00           H  
HETATM   92  H48 UNL     1      -6.019  -1.552   2.582  1.00  0.00           H  
HETATM   93  H49 UNL     1      -7.587  -2.255   2.925  1.00  0.00           H  
HETATM   94  H50 UNL     1      -7.089   0.330   1.213  1.00  0.00           H  
HETATM   95  H51 UNL     1      -7.558   0.268   2.901  1.00  0.00           H  
HETATM   96  H52 UNL     1      -9.315   0.932   1.600  1.00  0.00           H  
HETATM   97  H53 UNL     1      -9.811  -0.621   2.298  1.00  0.00           H  
HETATM   98  H54 UNL     1      -8.970   0.026  -0.597  1.00  0.00           H  
HETATM   99  H55 UNL     1      -9.251  -1.653  -0.148  1.00  0.00           H  
HETATM  100  H56 UNL     1     -11.563  -0.890   0.762  1.00  0.00           H  
HETATM  101  H57 UNL     1     -10.351   1.649  -0.424  1.00  0.00           H  
HETATM  102  H58 UNL     1     -11.199   1.493   1.208  1.00  0.00           H  
HETATM  103  H59 UNL     1     -12.580   2.372  -0.934  1.00  0.00           H  
HETATM  104  H60 UNL     1     -13.356   0.070   0.971  1.00  0.00           H  
HETATM  105  H61 UNL     1     -13.338   1.781   1.432  1.00  0.00           H  
HETATM  106  H62 UNL     1     -15.708   1.106  -1.796  1.00  0.00           H  
HETATM  107  H63 UNL     1     -14.484   2.428  -1.588  1.00  0.00           H  
HETATM  108  H64 UNL     1     -16.097   2.659  -0.907  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   48   49
CONECT    3    4   50   51
CONECT    4    5   52   53
CONECT    5    6   54   55
CONECT    6    7   56   57
CONECT    7    8   58   59
CONECT    8    9   60   61
CONECT    9   10   62   63
CONECT   10   11   64   65
CONECT   11   12   12   66
CONECT   12   13   67
CONECT   13   14   68   69
CONECT   14   15   70   71
CONECT   15   16   17   72
CONECT   16   73
CONECT   17   18   44   74
CONECT   18   19   75   76
CONECT   19   20   77   78
CONECT   20   21   44   79
CONECT   21   22   23   80
CONECT   22   81
CONECT   23   24   82   83
CONECT   24   25   84   85
CONECT   25   26   86   87
CONECT   26   27   88   89
CONECT   27   28   90   91
CONECT   28   29   29   30
CONECT   30   31   92   93
CONECT   31   32   94   95
CONECT   32   33   96   97
CONECT   33   34   98   99
CONECT   34   35   43  100
CONECT   35   36  101  102
CONECT   36   37   41  103
CONECT   37   38  104  105
CONECT   38   39   40   40
CONECT   39  106  107  108
CONECT   41   42   42   43
END

HMDB0031228
     RDKit          3D
Mosinone A
108109  0  0  0  0  0  0  0  0999 V2000
   15.1927    0.1779   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1803   -0.2506   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7781    0.1548   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3306   -0.4268   -1.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9366   -0.0332   -2.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7206    1.4416   -2.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3054    1.7150   -2.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2948    1.2168   -1.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4551    1.8218   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3809    1.2440    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    1.5747   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845    0.6901   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3762   -0.7448   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756   -1.4754    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246   -1.4844    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948   -1.9458   -0.7860 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   -0.4565    1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8531    0.7645    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471    1.0941    0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181    0.1162    1.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0805   -0.2472    2.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811   -0.9360    3.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286   -1.1098    1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583   -0.5924    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883   -1.5210   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6930   -1.6395    0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7816   -2.5011   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9175   -2.5635    0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7744   -3.4472    0.7903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0561   -1.6586    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6908   -0.3465    1.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0901   -0.1893    1.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4755   -0.6490    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9715   -0.3381    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1535    1.1498    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5319    1.3585   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5340    1.0953    0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9284    1.2648    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3038    1.8920   -1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8270    0.8736    0.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4712    0.2932   -1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2488    0.1861   -2.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4298   -0.5879   -1.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.0122    1.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7810    1.0469   -1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4839   -0.6666   -1.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1117    0.5377   -0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4136    0.2769    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2940   -1.3331   -0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7616    1.2630   -0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0990   -0.2335    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0410   -0.1589   -2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3250   -1.5447   -1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2192   -0.4965   -1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7020   -0.5191   -3.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3585    1.7758   -3.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0747    2.0227   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1288    1.2495   -3.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1058    2.8110   -2.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2513    1.4822   -2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046    0.1124   -1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4148    1.5979   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3318    2.9226   -0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5913    0.2107    0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4777    1.8888    1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8525    2.6509   -0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668    1.0571   -0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -1.2379   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4611   -1.0404   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8307   -2.5718    0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6614   -1.1037    1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7244   -2.4663    1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447   -2.0220   -1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7609   -0.1730    2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497    1.6297    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325    0.5602   -0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5260    2.1382    1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542    1.2249    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378    0.5344    2.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420    0.6704    2.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0898   -1.5333    3.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -2.1906    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731   -1.1202    2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415    0.3968    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339   -0.5370   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7040   -1.1443   -1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0222   -2.5470   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4230   -2.1607    1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0025   -0.6223    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4060   -3.5337   -0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1278   -2.1365   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0190   -1.5522    2.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5870   -2.2551    2.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0894    0.3297    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5581    0.2676    2.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3154    0.9322    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8106   -0.6213    2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9703    0.0264   -0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2508   -1.6526   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5626   -0.8900    0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3507    1.6489   -0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1989    1.4928    1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5795    2.3720   -0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3565    0.0699    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3377    1.7812    1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7083    1.1063   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4839    2.4281   -1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0968    2.6592   -0.9068 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 36 41  1  0
 41 42  2  0
 41 43  1  0
 20 44  1  0
 44 17  1  0
 43 34  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 16 73  1  0
 17 74  1  0
 18 75  1  0
 18 76  1  0
 19 77  1  0
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 20 79  1  0
 21 80  1  0
 22 81  1  0
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 24 84  1  0
 24 85  1  0
 25 86  1  0
 25 87  1  0
 26 88  1  0
 26 89  1  0
 27 90  1  0
 27 91  1  0
 30 92  1  0
 30 93  1  0
 31 94  1  0
 31 95  1  0
 32 96  1  0
 32 97  1  0
 33 98  1  0
 33 99  1  0
 34100  1  0
 35101  1  0
 35102  1  0
 36103  1  0
 37104  1  0
 37105  1  0
 39106  1  0
 39107  1  0
 39108  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Mosinone a	MeSH

Chemical Formula

C₃₇H₆₄O₇

Average Molecular Weight

620.8999

Monoisotopic Molecular Weight

620.465204402

IUPAC Name

5-(11-hydroxy-11-{5-[(4Z)-1-hydroxypentadec-4-en-1-yl]oxolan-2-yl}-5-oxoundecyl)-3-(2-oxopropyl)oxolan-2-one

Traditional Name

5-(11-hydroxy-11-{5-[(4Z)-1-hydroxypentadec-4-en-1-yl]oxolan-2-yl}-5-oxoundecyl)-3-(2-oxopropyl)oxolan-2-one

CAS Registry Number

191800-47-2

SMILES

CCCCCCCCCC\C=C/CCC(O)C1CCC(O1)C(O)CCCCCC(=O)CCCCC1CC(CC(C)=O)C(=O)O1

InChI Identifier

InChI=1S/C37H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-16-23-33(40)35-25-26-36(44-35)34(41)24-17-14-15-20-31(39)21-18-19-22-32-28-30(27-29(2)38)37(42)43-32/h12-13,30,32-36,40-41H,3-11,14-28H2,1-2H3/b13-12-

InChI Key

MEZMFFSHBLPWKU-SEYXRHQNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Annonaceous acetogenins

Alternative Parents

Substituents

Annonaceae acetogenin skeleton
Long chain fatty alcohol
Gamma butyrolactone
Tetrahydrofuran
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Alcohol
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0031228)
Cell membrane (HMDB: HMDB0031228)

Biofluid or Excreta

Urine (HMDB: HMDB0031228)

Cellular substructure

Extracellular (HMDB: HMDB0031228)
Membrane (HMDB: HMDB0031228)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031228)

Source

Endogenous

Endogenous (HMDB: HMDB0031228)

Plant

Plant (HMDB: HMDB0031228)

Animal

Animal (HMDB: HMDB0031228)

Exogenous

Food

Food (HMDB: HMDB0031228)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031228)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031228)

Cellular process

Cell signaling (HMDB: HMDB0031228)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031228)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031228)

Nutrient

Nutrient (HMDB: HMDB0031228)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031228)

Emulsifier (HMDB: HMDB0031228)

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	7.5e-05 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00032 g/L	ALOGPS
logP	7.15	ALOGPS
logP	8.23	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	13.89	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	176.78 m³·mol⁻¹	ChemAxon
Polarizability	75.96 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	254.261	31661259
DarkChem	[M-H]-	248.155	31661259
DeepCCS	[M+H]+	253.152	30932474
DeepCCS	[M-H]-	250.794	30932474
DeepCCS	[M-2H]-	283.679	30932474
DeepCCS	[M+Na]+	259.245	30932474
AllCCS	[M+H]+	264.7	32859911
AllCCS	[M+H-H2O]+	263.6	32859911
AllCCS	[M+NH4]+	265.7	32859911
AllCCS	[M+Na]+	266.0	32859911
AllCCS	[M-H]-	254.0	32859911
AllCCS	[M+Na-2H]-	259.9	32859911
AllCCS	[M+HCOO]-	266.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mosinone A	CCCCCCCCCC\C=C/CCC(O)C1CCC(O1)C(O)CCCCCC(=O)CCCCC1CC(CC(C)=O)C(=O)O1	4560.7	Standard polar	33892256
Mosinone A	CCCCCCCCCC\C=C/CCC(O)C1CCC(O1)C(O)CCCCCC(=O)CCCCC1CC(CC(C)=O)C(=O)O1	4340.3	Standard non polar	33892256
Mosinone A	CCCCCCCCCC\C=C/CCC(O)C1CCC(O1)C(O)CCCCCC(=O)CCCCC1CC(CC(C)=O)C(=O)O1	4590.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mosinone A,1TMS,isomer #1	CCCCCCCCCC/C=C\CCC(O[Si](C)(C)C)C1CCC(C(O)CCCCCC(=O)CCCCC2CC(CC(C)=O)C(=O)O2)O1	4770.0	Semi standard non polar	33892256
Mosinone A,1TMS,isomer #2	CCCCCCCCCC/C=C\CCC(O)C1CCC(C(CCCCCC(=O)CCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C)O1	4759.8	Semi standard non polar	33892256
Mosinone A,1TMS,isomer #3	CCCCCCCCCC/C=C\CCC(O)C1CCC(C(O)CCCCCC(=CCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C)O1	4828.1	Semi standard non polar	33892256
Mosinone A,1TMS,isomer #4	CCCCCCCCCC/C=C\CCC(O)C1CCC(C(O)CCCCC=C(CCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C)O1	4822.8	Semi standard non polar	33892256
Mosinone A,1TMS,isomer #5	CCCCCCCCCC/C=C\CCC(O)C1CCC(C(O)CCCCCC(=O)CCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O1	4855.9	Semi standard non polar	33892256
Mosinone A,1TMS,isomer #6	C=C(CC1CC(CCCCC(=O)CCCCCC(O)C2CCC(C(O)CC/C=C\CCCCCCCCCC)O2)OC1=O)O[Si](C)(C)C	4831.9	Semi standard non polar	33892256
Mosinone A,2TMS,isomer #1	CCCCCCCCCC/C=C\CCC(O[Si](C)(C)C)C1CCC(C(CCCCCC(=O)CCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C)O1	4672.7	Semi standard non polar	33892256
Mosinone A,2TMS,isomer #10	CCCCCCCCCC/C=C\CCC(O)C1CCC(C(O)CCCCCC(=CCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O[Si](C)(C)C)O1	4803.5	Semi standard non polar	33892256
Mosinone A,2TMS,isomer #11	C=C(CC1CC(CCCC=C(CCCCCC(O)C2CCC(C(O)CC/C=C\CCCCCCCCCC)O2)O[Si](C)(C)C)OC1=O)O[Si](C)(C)C	4771.8	Semi standard non polar	33892256
Mosinone A,2TMS,isomer #12	CCCCCCCCCC/C=C\CCC(O)C1CCC(C(O)CCCCC=C(CCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O[Si](C)(C)C)O1	4804.4	Semi standard non polar	33892256
Mosinone A,2TMS,isomer #13	C=C(CC1CC(CCCCC(=CCCCCC(O)C2CCC(C(O)CC/C=C\CCCCCCCCCC)O2)O[Si](C)(C)C)OC1=O)O[Si](C)(C)C	4770.9	Semi standard non polar	33892256
Mosinone A,2TMS,isomer #2	CCCCCCCCCC/C=C\CCC(O[Si](C)(C)C)C1CCC(C(O)CCCCCC(=CCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C)O1	4734.3	Semi standard non polar	33892256
Mosinone A,2TMS,isomer #3	CCCCCCCCCC/C=C\CCC(O[Si](C)(C)C)C1CCC(C(O)CCCCC=C(CCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C)O1	4735.9	Semi standard non polar	33892256
Mosinone A,2TMS,isomer #4	CCCCCCCCCC/C=C\CCC(O[Si](C)(C)C)C1CCC(C(O)CCCCCC(=O)CCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O1	4755.2	Semi standard non polar	33892256
Mosinone A,2TMS,isomer #5	C=C(CC1CC(CCCCC(=O)CCCCCC(O)C2CCC(C(CC/C=C\CCCCCCCCCC)O[Si](C)(C)C)O2)OC1=O)O[Si](C)(C)C	4727.2	Semi standard non polar	33892256
Mosinone A,2TMS,isomer #6	CCCCCCCCCC/C=C\CCC(O)C1CCC(C(CCCCCC(=CCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C)O[Si](C)(C)C)O1	4718.1	Semi standard non polar	33892256
Mosinone A,2TMS,isomer #7	CCCCCCCCCC/C=C\CCC(O)C1CCC(C(CCCCC=C(CCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C)O[Si](C)(C)C)O1	4718.5	Semi standard non polar	33892256
Mosinone A,2TMS,isomer #8	CCCCCCCCCC/C=C\CCC(O)C1CCC(C(CCCCCC(=O)CCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O[Si](C)(C)C)O1	4746.2	Semi standard non polar	33892256
Mosinone A,2TMS,isomer #9	C=C(CC1CC(CCCCC(=O)CCCCCC(O[Si](C)(C)C)C2CCC(C(O)CC/C=C\CCCCCCCCCC)O2)OC1=O)O[Si](C)(C)C	4714.1	Semi standard non polar	33892256
Mosinone A,3TMS,isomer #1	CCCCCCCCCC/C=C\CCC(O[Si](C)(C)C)C1CCC(C(CCCCCC(=CCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C)O[Si](C)(C)C)O1	4624.2	Semi standard non polar	33892256
Mosinone A,3TMS,isomer #1	CCCCCCCCCC/C=C\CCC(O[Si](C)(C)C)C1CCC(C(CCCCCC(=CCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C)O[Si](C)(C)C)O1	4380.5	Standard non polar	33892256
Mosinone A,3TMS,isomer #10	C=C(CC1CC(CCCC=C(CCCCCC(O[Si](C)(C)C)C2CCC(C(O)CC/C=C\CCCCCCCCCC)O2)O[Si](C)(C)C)OC1=O)O[Si](C)(C)C	4668.6	Semi standard non polar	33892256
Mosinone A,3TMS,isomer #10	C=C(CC1CC(CCCC=C(CCCCCC(O[Si](C)(C)C)C2CCC(C(O)CC/C=C\CCCCCCCCCC)O2)O[Si](C)(C)C)OC1=O)O[Si](C)(C)C	4435.6	Standard non polar	33892256
Mosinone A,3TMS,isomer #11	CCCCCCCCCC/C=C\CCC(O)C1CCC(C(CCCCC=C(CCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O[Si](C)(C)C)O[Si](C)(C)C)O1	4698.5	Semi standard non polar	33892256
Mosinone A,3TMS,isomer #11	CCCCCCCCCC/C=C\CCC(O)C1CCC(C(CCCCC=C(CCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O[Si](C)(C)C)O[Si](C)(C)C)O1	4507.0	Standard non polar	33892256
Mosinone A,3TMS,isomer #12	C=C(CC1CC(CCCCC(=CCCCCC(O[Si](C)(C)C)C2CCC(C(O)CC/C=C\CCCCCCCCCC)O2)O[Si](C)(C)C)OC1=O)O[Si](C)(C)C	4668.7	Semi standard non polar	33892256
Mosinone A,3TMS,isomer #12	C=C(CC1CC(CCCCC(=CCCCCC(O[Si](C)(C)C)C2CCC(C(O)CC/C=C\CCCCCCCCCC)O2)O[Si](C)(C)C)OC1=O)O[Si](C)(C)C	4430.9	Standard non polar	33892256
Mosinone A,3TMS,isomer #2	CCCCCCCCCC/C=C\CCC(O[Si](C)(C)C)C1CCC(C(CCCCC=C(CCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C)O[Si](C)(C)C)O1	4623.5	Semi standard non polar	33892256
Mosinone A,3TMS,isomer #2	CCCCCCCCCC/C=C\CCC(O[Si](C)(C)C)C1CCC(C(CCCCC=C(CCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C)O[Si](C)(C)C)O1	4372.3	Standard non polar	33892256
Mosinone A,3TMS,isomer #3	CCCCCCCCCC/C=C\CCC(O[Si](C)(C)C)C1CCC(C(CCCCCC(=O)CCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O[Si](C)(C)C)O1	4651.5	Semi standard non polar	33892256
Mosinone A,3TMS,isomer #3	CCCCCCCCCC/C=C\CCC(O[Si](C)(C)C)C1CCC(C(CCCCCC(=O)CCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O[Si](C)(C)C)O1	4460.7	Standard non polar	33892256
Mosinone A,3TMS,isomer #4	C=C(CC1CC(CCCCC(=O)CCCCCC(O[Si](C)(C)C)C2CCC(C(CC/C=C\CCCCCCCCCC)O[Si](C)(C)C)O2)OC1=O)O[Si](C)(C)C	4633.0	Semi standard non polar	33892256
Mosinone A,3TMS,isomer #4	C=C(CC1CC(CCCCC(=O)CCCCCC(O[Si](C)(C)C)C2CCC(C(CC/C=C\CCCCCCCCCC)O[Si](C)(C)C)O2)OC1=O)O[Si](C)(C)C	4384.8	Standard non polar	33892256
Mosinone A,3TMS,isomer #5	CCCCCCCCCC/C=C\CCC(O[Si](C)(C)C)C1CCC(C(O)CCCCCC(=CCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O[Si](C)(C)C)O1	4707.9	Semi standard non polar	33892256
Mosinone A,3TMS,isomer #5	CCCCCCCCCC/C=C\CCC(O[Si](C)(C)C)C1CCC(C(O)CCCCCC(=CCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O[Si](C)(C)C)O1	4513.4	Standard non polar	33892256
Mosinone A,3TMS,isomer #6	C=C(CC1CC(CCCC=C(CCCCCC(O)C2CCC(C(CC/C=C\CCCCCCCCCC)O[Si](C)(C)C)O2)O[Si](C)(C)C)OC1=O)O[Si](C)(C)C	4680.4	Semi standard non polar	33892256
Mosinone A,3TMS,isomer #6	C=C(CC1CC(CCCC=C(CCCCCC(O)C2CCC(C(CC/C=C\CCCCCCCCCC)O[Si](C)(C)C)O2)O[Si](C)(C)C)OC1=O)O[Si](C)(C)C	4437.7	Standard non polar	33892256
Mosinone A,3TMS,isomer #7	CCCCCCCCCC/C=C\CCC(O[Si](C)(C)C)C1CCC(C(O)CCCCC=C(CCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O[Si](C)(C)C)O1	4709.5	Semi standard non polar	33892256
Mosinone A,3TMS,isomer #7	CCCCCCCCCC/C=C\CCC(O[Si](C)(C)C)C1CCC(C(O)CCCCC=C(CCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O[Si](C)(C)C)O1	4508.7	Standard non polar	33892256
Mosinone A,3TMS,isomer #8	C=C(CC1CC(CCCCC(=CCCCCC(O)C2CCC(C(CC/C=C\CCCCCCCCCC)O[Si](C)(C)C)O2)O[Si](C)(C)C)OC1=O)O[Si](C)(C)C	4680.7	Semi standard non polar	33892256
Mosinone A,3TMS,isomer #8	C=C(CC1CC(CCCCC(=CCCCCC(O)C2CCC(C(CC/C=C\CCCCCCCCCC)O[Si](C)(C)C)O2)O[Si](C)(C)C)OC1=O)O[Si](C)(C)C	4433.5	Standard non polar	33892256
Mosinone A,3TMS,isomer #9	CCCCCCCCCC/C=C\CCC(O)C1CCC(C(CCCCCC(=CCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O[Si](C)(C)C)O[Si](C)(C)C)O1	4697.3	Semi standard non polar	33892256
Mosinone A,3TMS,isomer #9	CCCCCCCCCC/C=C\CCC(O)C1CCC(C(CCCCCC(=CCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O[Si](C)(C)C)O[Si](C)(C)C)O1	4512.5	Standard non polar	33892256
Mosinone A,1TBDMS,isomer #1	CCCCCCCCCC/C=C\CCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCCCCC(=O)CCCCC2CC(CC(C)=O)C(=O)O2)O1	5006.1	Semi standard non polar	33892256
Mosinone A,1TBDMS,isomer #2	CCCCCCCCCC/C=C\CCC(O)C1CCC(C(CCCCCC(=O)CCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C(C)(C)C)O1	5003.8	Semi standard non polar	33892256
Mosinone A,1TBDMS,isomer #3	CCCCCCCCCC/C=C\CCC(O)C1CCC(C(O)CCCCCC(=CCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C(C)(C)C)O1	5065.6	Semi standard non polar	33892256
Mosinone A,1TBDMS,isomer #4	CCCCCCCCCC/C=C\CCC(O)C1CCC(C(O)CCCCC=C(CCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C(C)(C)C)O1	5063.4	Semi standard non polar	33892256
Mosinone A,1TBDMS,isomer #5	CCCCCCCCCC/C=C\CCC(O)C1CCC(C(O)CCCCCC(=O)CCCCC2CC(C=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O2)O1	5096.1	Semi standard non polar	33892256
Mosinone A,1TBDMS,isomer #6	C=C(CC1CC(CCCCC(=O)CCCCCC(O)C2CCC(C(O)CC/C=C\CCCCCCCCCC)O2)OC1=O)O[Si](C)(C)C(C)(C)C	5069.7	Semi standard non polar	33892256
Mosinone A,2TBDMS,isomer #1	CCCCCCCCCC/C=C\CCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(CCCCCC(=O)CCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C(C)(C)C)O1	5168.6	Semi standard non polar	33892256
Mosinone A,2TBDMS,isomer #10	CCCCCCCCCC/C=C\CCC(O)C1CCC(C(O)CCCCCC(=CCCCC2CC(C=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O2)O[Si](C)(C)C(C)(C)C)O1	5255.4	Semi standard non polar	33892256
Mosinone A,2TBDMS,isomer #11	C=C(CC1CC(CCCC=C(CCCCCC(O)C2CCC(C(O)CC/C=C\CCCCCCCCCC)O2)O[Si](C)(C)C(C)(C)C)OC1=O)O[Si](C)(C)C(C)(C)C	5223.2	Semi standard non polar	33892256
Mosinone A,2TBDMS,isomer #12	CCCCCCCCCC/C=C\CCC(O)C1CCC(C(O)CCCCC=C(CCCCC2CC(C=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O2)O[Si](C)(C)C(C)(C)C)O1	5256.6	Semi standard non polar	33892256
Mosinone A,2TBDMS,isomer #13	C=C(CC1CC(CCCCC(=CCCCCC(O)C2CCC(C(O)CC/C=C\CCCCCCCCCC)O2)O[Si](C)(C)C(C)(C)C)OC1=O)O[Si](C)(C)C(C)(C)C	5222.0	Semi standard non polar	33892256
Mosinone A,2TBDMS,isomer #2	CCCCCCCCCC/C=C\CCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCCCCC(=CCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C(C)(C)C)O1	5190.3	Semi standard non polar	33892256
Mosinone A,2TBDMS,isomer #3	CCCCCCCCCC/C=C\CCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCCCC=C(CCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C(C)(C)C)O1	5195.8	Semi standard non polar	33892256
Mosinone A,2TBDMS,isomer #4	CCCCCCCCCC/C=C\CCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCCCCC(=O)CCCCC2CC(C=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O2)O1	5224.2	Semi standard non polar	33892256
Mosinone A,2TBDMS,isomer #5	C=C(CC1CC(CCCCC(=O)CCCCCC(O)C2CCC(C(CC/C=C\CCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O2)OC1=O)O[Si](C)(C)C(C)(C)C	5202.6	Semi standard non polar	33892256
Mosinone A,2TBDMS,isomer #6	CCCCCCCCCC/C=C\CCC(O)C1CCC(C(CCCCCC(=CCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	5185.0	Semi standard non polar	33892256
Mosinone A,2TBDMS,isomer #7	CCCCCCCCCC/C=C\CCC(O)C1CCC(C(CCCCC=C(CCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	5189.6	Semi standard non polar	33892256
Mosinone A,2TBDMS,isomer #8	CCCCCCCCCC/C=C\CCC(O)C1CCC(C(CCCCCC(=O)CCCCC2CC(C=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O2)O[Si](C)(C)C(C)(C)C)O1	5220.2	Semi standard non polar	33892256
Mosinone A,2TBDMS,isomer #9	C=C(CC1CC(CCCCC(=O)CCCCCC(O[Si](C)(C)C(C)(C)C)C2CCC(C(O)CC/C=C\CCCCCCCCCC)O2)OC1=O)O[Si](C)(C)C(C)(C)C	5199.1	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 - Mosinone A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-4597502000-b1962054bb31569ba2da	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mosinone A GC-MS (1 TMS) - 70eV, Positive	splash10-00ke-6329412000-7e762b9337166ef56186	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mosinone A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mosinone A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mosinone A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mosinone A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mosinone A GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mosinone A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mosinone A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mosinone A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mosinone A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mosinone A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mosinone A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mosinone A GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mosinone A GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mosinone A GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mosinone A GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mosinone A GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mosinone A GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mosinone A GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mosinone A GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mosinone A GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mosinone A GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mosinone A GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mosinone A GC-MS (TBDMS_1_5) - 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 - Mosinone A 10V, Positive-QTOF	splash10-0uk9-0001059000-148c09903c18dd906705	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mosinone A 20V, Positive-QTOF	splash10-002s-7930362000-cc3d55f400d07639415c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mosinone A 40V, Positive-QTOF	splash10-0699-9330110000-6d10373a23a166aa6c48	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mosinone A 10V, Negative-QTOF	splash10-014i-0010029000-3fcb395a083d88b8ddd5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mosinone A 20V, Negative-QTOF	splash10-0v01-3265269000-12eac5eb4b7f31c6b657	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mosinone A 40V, Negative-QTOF	splash10-0avi-9134110000-7b157a6fda68ba402f86	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mosinone A 10V, Positive-QTOF	splash10-0udr-0012089000-69c7ce4bb3e07ed888e7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mosinone A 20V, Positive-QTOF	splash10-002r-1333194000-324c8c12a5206e185bcd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mosinone A 40V, Positive-QTOF	splash10-003f-6902100000-1f2c8dad99cb58c009c3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mosinone A 10V, Negative-QTOF	splash10-014i-0001009000-df7059305f4e7333e46a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mosinone A 20V, Negative-QTOF	splash10-014j-5257109000-03e4cf5c45de4000efae	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mosinone A 40V, Negative-QTOF	splash10-0a4i-9102010000-58f07b0eaa54049aaa8c	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003252

KNApSAcK ID

C00044242

Chemspider ID

35013333

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751150

PDB ID

Not Available

ChEBI ID

171685

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1825391

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 Mosinone A (HMDB0031228)

MOL for HMDB0031228 (Mosinone A)

3D MOL for HMDB0031228 (Mosinone A)

3D SDF for HMDB0031228 (Mosinone A)

3D-SDF for HMDB0031228 (Mosinone A)

PDB for HMDB0031228 (Mosinone A)

3D PDB for HMDB0031228 (Mosinone A)

SMILES for HMDB0031228 (Mosinone A)

INCHI for HMDB0031228 (Mosinone A)

Structure for HMDB0031228 (Mosinone A)

3D Structure for HMDB0031228 (Mosinone A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra