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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:33:19 UTC

Update Date

2021-09-26 23:08:14 UTC

HMDB ID

HMDB0254321

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Manassantin A

Description

Manassantin A belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton. Manassantin A 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 ). Manassantin a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Manassantin 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

  Mrv1533004161514002D          

 53 57  0  0  0  0            999 V2000
   -6.3235    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    2.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -1.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331   -4.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   -5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682   -5.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136   -4.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3631   -5.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0275   -6.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124   -7.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3329   -7.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8178   -7.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4823   -8.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6618   -8.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9672   -9.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7877   -9.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6316   -9.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8112   -9.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4756  -10.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9605  -11.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6250  -12.1492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045  -12.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7810  -11.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2659  -11.9767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0864  -11.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1166  -10.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6685   -6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4890   -6.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8245   -5.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1836   -5.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  2  0  0  0  0
 40 49  1  0  0  0  0
 34 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 50 53  2  0  0  0  0
 31 53  1  0  0  0  0
M  END

HMDB0254321
     RDKit          3D
Manassantin A
105109  0  0  0  0  0  0  0  0999 V2000
   12.0135   -3.2040   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9135   -1.8859   -0.5263 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7213   -1.3765   -1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999   -2.1683   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4166   -1.6930   -1.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3203   -0.4037   -2.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0650    0.1274   -2.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3464    0.8868   -3.8261 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2752    0.9672   -1.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0928    2.2172   -1.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.2719   -0.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6863    0.2435   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789    0.8908   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366    0.8257    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829    0.0622    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077   -0.0599    1.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713   -0.1545    1.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578    0.9767    1.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055    0.8879    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300    1.9694    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1101    1.9661   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160    0.8558   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1814    0.7840   -0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8163    1.7982   -1.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9848    1.2985   -3.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1726    2.0843   -0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8161    3.1003   -1.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0361    0.8897   -0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7105    0.5213   -2.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5195   -0.5937   -2.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6539   -1.3203   -0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4825   -2.4556   -0.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1746   -2.8233   -2.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9898   -0.9718    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1135   -1.7014    1.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3968   -1.2709    2.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1821    0.1456    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880   -0.2504    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2037   -1.3572    0.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7103   -2.4931    1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1344   -0.2202    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658    1.1641    2.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -0.0007    3.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719    1.0829    2.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    0.8097    4.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881   -0.6096    1.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5169   -0.5373    1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6237   -1.2309    1.6446 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4304   -2.0111    2.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4618    0.3621   -2.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6532   -0.0893   -1.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7685    0.7345   -1.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7484    2.0669   -1.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9425   -3.2737    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1282   -3.4494    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1314   -3.9137   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6351   -3.2054   -0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5566   -2.3733   -1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4506   -0.7360   -3.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9093    0.5505   -4.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818    1.3411   -2.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4076    2.6670   -2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3420    2.9382   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8968    1.9916   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545    1.5166   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844    1.3794   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287   -1.0115    2.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724    1.8896    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291    2.8649   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720    2.8429   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2547    2.7420   -1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3623    0.2676   -3.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5004    2.0164   -3.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9291    1.2474   -3.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0176    2.4749    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5727    3.9787   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6001    1.1110   -2.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0607   -0.8907   -2.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7548   -3.7292   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8594   -2.0140   -2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4350   -3.1114   -2.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6858   -1.8617    3.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3161   -1.5107    2.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5462   -0.2154    2.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6596    0.4243    1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7538   -2.7813    0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4505   -2.2165    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4279   -3.3089    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260   -1.0883    1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2269    2.1441    3.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5264   -0.0326    3.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441   -0.9286    3.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561   -0.0646    4.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067    1.9987    2.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679   -0.2667    4.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220    1.2574    5.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877    1.3043    4.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1944   -1.2317    2.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3212   -2.5825    3.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1017   -1.3708    3.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782   -2.7251    2.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4133    1.3849   -2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2415    2.1160   -2.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7712    2.4633   -2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2714    2.7289   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
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M  END

  Mrv1533004161514002D          

 53 57  0  0  0  0            999 V2000
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   -3.4656   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331   -4.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   -5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682   -5.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3631   -5.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0275   -6.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124   -7.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3329   -7.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4756  -10.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9605  -11.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2659  -11.9767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1836   -5.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 27 29  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  2  0  0  0  0
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 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
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 47 48  1  0  0  0  0
 46 49  2  0  0  0  0
 40 49  1  0  0  0  0
 34 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 50 53  2  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254321

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1OC)C(O)C(C)OC1=CC=C(C=C1OC)C1OC(C(C)C1C)C1=CC=C(OC(C)C(O)C2=CC=C(OC)C(OC)=C2)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H52O11/c1-23-24(2)42(30-14-18-34(38(22-30)50-10)52-26(4)40(44)28-12-16-32(46-6)36(20-28)48-8)53-41(23)29-13-17-33(37(21-29)49-9)51-25(3)39(43)27-11-15-31(45-5)35(19-27)47-7/h11-26,39-44H,1-10H3

> <INCHI_KEY>
ZGXXNVOBEIRACL-UHFFFAOYSA-N

> <FORMULA>
C42H52O11

> <MOLECULAR_WEIGHT>
732.867

> <EXACT_MASS>
732.350962494

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
80.43989528376596

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3,4-dimethoxyphenyl)-2-{4-[5-(4-{[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol

> <ALOGPS_LOGP>
6.07

> <JCHEM_LOGP>
6.588829203666666

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.730365395289798

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.128305403961836

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4858086962036676

> <JCHEM_POLAR_SURFACE_AREA>
123.53000000000003

> <JCHEM_REFRACTIVITY>
199.75569999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3,4-dimethoxyphenyl)-2-{4-[5-(4-{[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254321
     RDKit          3D
Manassantin A
105109  0  0  0  0  0  0  0  0999 V2000
   12.0135   -3.2040   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9135   -1.8859   -0.5263 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7213   -1.3765   -1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999   -2.1683   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4166   -1.6930   -1.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3203   -0.4037   -2.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0650    0.1274   -2.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3464    0.8868   -3.8261 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2752    0.9672   -1.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0928    2.2172   -1.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.2719   -0.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6863    0.2435   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789    0.8908   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366    0.8257    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829    0.0622    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077   -0.0599    1.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713   -0.1545    1.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578    0.9767    1.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055    0.8879    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300    1.9694    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1101    1.9661   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160    0.8558   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1814    0.7840   -0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8163    1.7982   -1.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9848    1.2985   -3.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1726    2.0843   -0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8161    3.1003   -1.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0361    0.8897   -0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7105    0.5213   -2.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5195   -0.5937   -2.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6539   -1.3203   -0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4825   -2.4556   -0.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1746   -2.8233   -2.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9898   -0.9718    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1135   -1.7014    1.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3968   -1.2709    2.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1821    0.1456    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880   -0.2504    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2037   -1.3572    0.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7103   -2.4931    1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1344   -0.2202    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658    1.1641    2.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -0.0007    3.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719    1.0829    2.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    0.8097    4.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881   -0.6096    1.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5169   -0.5373    1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6237   -1.2309    1.6446 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4304   -2.0111    2.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4618    0.3621   -2.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6532   -0.0893   -1.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7685    0.7345   -1.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7484    2.0669   -1.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9425   -3.2737    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1282   -3.4494    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1314   -3.9137   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6351   -3.2054   -0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5566   -2.3733   -1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4506   -0.7360   -3.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9093    0.5505   -4.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818    1.3411   -2.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4076    2.6670   -2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3420    2.9382   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8968    1.9916   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545    1.5166   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844    1.3794   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287   -1.0115    2.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724    1.8896    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291    2.8649   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720    2.8429   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2547    2.7420   -1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3623    0.2676   -3.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5004    2.0164   -3.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9291    1.2474   -3.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0176    2.4749    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5727    3.9787   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6001    1.1110   -2.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0607   -0.8907   -2.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7548   -3.7292   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8594   -2.0140   -2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4350   -3.1114   -2.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6858   -1.8617    3.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3161   -1.5107    2.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5462   -0.2154    2.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6596    0.4243    1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7538   -2.7813    0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4505   -2.2165    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4279   -3.3089    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260   -1.0883    1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2269    2.1441    3.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5264   -0.0326    3.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441   -0.9286    3.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561   -0.0646    4.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067    1.9987    2.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679   -0.2667    4.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220    1.2574    5.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877    1.3043    4.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1944   -1.2317    2.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3212   -2.5825    3.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1017   -1.3708    3.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782   -2.7251    2.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4133    1.3849   -2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2415    2.1160   -2.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7712    2.4633   -2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2714    2.7289   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
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 22 23  1  0
 23 24  1  0
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 32 33  1  0
 31 34  1  0
 34 35  1  0
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 34 37  2  0
 22 38  1  0
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 39 40  1  0
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 51  3  1  0
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 49100  1  0
 49101  1  0
 50102  1  0
 53103  1  0
 53104  1  0
 53105  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     -11.804   3.735   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -10.470   4.505   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -9.137   3.735   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.803   4.505   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.469   3.735   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.469   2.195   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.803   1.425   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.137   2.195   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -10.470   1.425   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -11.804   2.195   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.136   1.425   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.802   2.195   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.136  -0.115   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.802  -0.885   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.469  -0.885   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.469  -2.425   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.136  -3.195   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.136  -4.735   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.469  -5.505   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.803  -4.735   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.803  -3.195   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -9.137  -2.425   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -9.137  -0.885   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.469  -7.045   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -7.715  -7.950   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -7.239  -9.415   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.699  -9.415   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.794 -10.661   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.223  -7.950   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.759  -7.474   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.144 -10.661   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.518 -12.068   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.423 -13.313   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.955 -13.152   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -10.860 -14.398   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -10.234 -15.805   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.702 -15.966   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.139 -17.051   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -12.670 -16.890   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -10.512 -18.458   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.981 -18.619   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.354 -20.026   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.260 -21.272   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -8.633 -22.679   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -7.102 -22.840   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.791 -21.111   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -11.696 -22.357   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -13.228 -22.196   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -11.418 -19.704   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -10.581 -11.746   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -12.113 -11.585   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -12.739 -10.178   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -9.676 -10.500   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   19   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   24   30                                                  
CONECT   30   29                                                            
CONECT   31   26   32   53                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   50                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   49                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   40                                                       
CONECT   50   34   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   50   31                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

COMPND    HMDB0254321
HETATM    1  C1  UNL     1      12.013  -3.204  -0.032  1.00  0.00           C  
HETATM    2  O1  UNL     1      11.914  -1.886  -0.526  1.00  0.00           O  
HETATM    3  C2  UNL     1      10.721  -1.377  -1.068  1.00  0.00           C  
HETATM    4  C3  UNL     1       9.600  -2.168  -1.133  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.417  -1.693  -1.658  1.00  0.00           C  
HETATM    6  C5  UNL     1       8.320  -0.404  -2.137  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.065   0.127  -2.701  1.00  0.00           C  
HETATM    8  O2  UNL     1       7.346   0.887  -3.826  1.00  0.00           O  
HETATM    9  C7  UNL     1       6.275   0.967  -1.727  1.00  0.00           C  
HETATM   10  C8  UNL     1       7.093   2.217  -1.404  1.00  0.00           C  
HETATM   11  O3  UNL     1       5.937   0.272  -0.576  1.00  0.00           O  
HETATM   12  C9  UNL     1       4.686   0.243  -0.027  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.579   0.891  -0.477  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.337   0.826   0.120  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.183   0.062   1.247  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.908  -0.060   1.955  1.00  0.00           C  
HETATM   17  O4  UNL     1      -0.171  -0.155   1.088  1.00  0.00           O  
HETATM   18  C14 UNL     1      -0.958   0.977   1.297  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.305   0.888   0.756  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.830   1.969   0.078  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.110   1.966  -0.486  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.916   0.856  -0.384  1.00  0.00           C  
HETATM   23  O5  UNL     1      -6.181   0.784  -0.915  1.00  0.00           O  
HETATM   24  C19 UNL     1      -6.816   1.798  -1.619  1.00  0.00           C  
HETATM   25  C20 UNL     1      -6.985   1.298  -3.054  1.00  0.00           C  
HETATM   26  C21 UNL     1      -8.173   2.084  -0.998  1.00  0.00           C  
HETATM   27  O6  UNL     1      -8.816   3.100  -1.696  1.00  0.00           O  
HETATM   28  C22 UNL     1      -9.036   0.890  -0.929  1.00  0.00           C  
HETATM   29  C23 UNL     1      -9.710   0.521  -2.073  1.00  0.00           C  
HETATM   30  C24 UNL     1     -10.519  -0.594  -2.030  1.00  0.00           C  
HETATM   31  C25 UNL     1     -10.654  -1.320  -0.884  1.00  0.00           C  
HETATM   32  O7  UNL     1     -11.482  -2.456  -0.855  1.00  0.00           O  
HETATM   33  C26 UNL     1     -12.175  -2.823  -2.049  1.00  0.00           C  
HETATM   34  C27 UNL     1      -9.990  -0.972   0.272  1.00  0.00           C  
HETATM   35  O8  UNL     1     -10.113  -1.701   1.455  1.00  0.00           O  
HETATM   36  C28 UNL     1      -9.397  -1.271   2.591  1.00  0.00           C  
HETATM   37  C29 UNL     1      -9.182   0.146   0.220  1.00  0.00           C  
HETATM   38  C30 UNL     1      -4.388  -0.250   0.306  1.00  0.00           C  
HETATM   39  O9  UNL     1      -5.204  -1.357   0.403  1.00  0.00           O  
HETATM   40  C31 UNL     1      -4.710  -2.493   1.090  1.00  0.00           C  
HETATM   41  C32 UNL     1      -3.134  -0.220   0.847  1.00  0.00           C  
HETATM   42  C33 UNL     1      -0.866   1.164   2.794  1.00  0.00           C  
HETATM   43  C34 UNL     1      -1.425  -0.001   3.529  1.00  0.00           C  
HETATM   44  C35 UNL     1       0.672   1.083   2.897  1.00  0.00           C  
HETATM   45  C36 UNL     1       1.105   0.810   4.305  1.00  0.00           C  
HETATM   46  C37 UNL     1       3.288  -0.610   1.731  1.00  0.00           C  
HETATM   47  C38 UNL     1       4.517  -0.537   1.130  1.00  0.00           C  
HETATM   48  O10 UNL     1       5.624  -1.231   1.645  1.00  0.00           O  
HETATM   49  C39 UNL     1       5.430  -2.011   2.808  1.00  0.00           C  
HETATM   50  C40 UNL     1       9.462   0.362  -2.058  1.00  0.00           C  
HETATM   51  C41 UNL     1      10.653  -0.089  -1.538  1.00  0.00           C  
HETATM   52  O11 UNL     1      11.769   0.735  -1.486  1.00  0.00           O  
HETATM   53  C42 UNL     1      11.748   2.067  -1.959  1.00  0.00           C  
HETATM   54  H1  UNL     1      12.942  -3.274   0.606  1.00  0.00           H  
HETATM   55  H2  UNL     1      11.128  -3.449   0.596  1.00  0.00           H  
HETATM   56  H3  UNL     1      12.131  -3.914  -0.852  1.00  0.00           H  
HETATM   57  H4  UNL     1       9.635  -3.205  -0.761  1.00  0.00           H  
HETATM   58  H5  UNL     1       7.557  -2.373  -1.683  1.00  0.00           H  
HETATM   59  H6  UNL     1       6.451  -0.736  -3.056  1.00  0.00           H  
HETATM   60  H7  UNL     1       6.909   0.550  -4.654  1.00  0.00           H  
HETATM   61  H8  UNL     1       5.382   1.341  -2.241  1.00  0.00           H  
HETATM   62  H9  UNL     1       7.408   2.667  -2.361  1.00  0.00           H  
HETATM   63  H10 UNL     1       6.342   2.938  -0.971  1.00  0.00           H  
HETATM   64  H11 UNL     1       7.897   1.992  -0.702  1.00  0.00           H  
HETATM   65  H12 UNL     1       3.654   1.517  -1.375  1.00  0.00           H  
HETATM   66  H13 UNL     1       1.484   1.379  -0.311  1.00  0.00           H  
HETATM   67  H14 UNL     1       0.929  -1.012   2.575  1.00  0.00           H  
HETATM   68  H15 UNL     1      -0.472   1.890   0.862  1.00  0.00           H  
HETATM   69  H16 UNL     1      -2.229   2.865  -0.025  1.00  0.00           H  
HETATM   70  H17 UNL     1      -4.472   2.843  -1.008  1.00  0.00           H  
HETATM   71  H18 UNL     1      -6.255   2.742  -1.713  1.00  0.00           H  
HETATM   72  H19 UNL     1      -7.362   0.268  -3.092  1.00  0.00           H  
HETATM   73  H20 UNL     1      -7.500   2.016  -3.692  1.00  0.00           H  
HETATM   74  H21 UNL     1      -5.929   1.247  -3.455  1.00  0.00           H  
HETATM   75  H22 UNL     1      -8.018   2.475   0.040  1.00  0.00           H  
HETATM   76  H23 UNL     1      -8.573   3.979  -1.307  1.00  0.00           H  
HETATM   77  H24 UNL     1      -9.600   1.111  -2.991  1.00  0.00           H  
HETATM   78  H25 UNL     1     -11.061  -0.891  -2.944  1.00  0.00           H  
HETATM   79  H26 UNL     1     -12.755  -3.729  -1.800  1.00  0.00           H  
HETATM   80  H27 UNL     1     -12.859  -2.014  -2.379  1.00  0.00           H  
HETATM   81  H28 UNL     1     -11.435  -3.111  -2.798  1.00  0.00           H  
HETATM   82  H29 UNL     1      -9.686  -1.862   3.495  1.00  0.00           H  
HETATM   83  H30 UNL     1      -8.316  -1.511   2.418  1.00  0.00           H  
HETATM   84  H31 UNL     1      -9.546  -0.215   2.837  1.00  0.00           H  
HETATM   85  H32 UNL     1      -8.660   0.424   1.119  1.00  0.00           H  
HETATM   86  H33 UNL     1      -3.754  -2.781   0.596  1.00  0.00           H  
HETATM   87  H34 UNL     1      -4.450  -2.217   2.147  1.00  0.00           H  
HETATM   88  H35 UNL     1      -5.428  -3.309   1.145  1.00  0.00           H  
HETATM   89  H36 UNL     1      -2.726  -1.088   1.381  1.00  0.00           H  
HETATM   90  H37 UNL     1      -1.227   2.144   3.127  1.00  0.00           H  
HETATM   91  H38 UNL     1      -2.526  -0.033   3.516  1.00  0.00           H  
HETATM   92  H39 UNL     1      -1.044  -0.929   3.057  1.00  0.00           H  
HETATM   93  H40 UNL     1      -1.056  -0.065   4.591  1.00  0.00           H  
HETATM   94  H41 UNL     1       1.107   1.999   2.470  1.00  0.00           H  
HETATM   95  H42 UNL     1       1.168  -0.267   4.544  1.00  0.00           H  
HETATM   96  H43 UNL     1       0.422   1.257   5.052  1.00  0.00           H  
HETATM   97  H44 UNL     1       2.088   1.304   4.451  1.00  0.00           H  
HETATM   98  H45 UNL     1       3.194  -1.232   2.635  1.00  0.00           H  
HETATM   99  H46 UNL     1       6.321  -2.583   3.076  1.00  0.00           H  
HETATM  100  H47 UNL     1       5.102  -1.371   3.659  1.00  0.00           H  
HETATM  101  H48 UNL     1       4.578  -2.725   2.632  1.00  0.00           H  
HETATM  102  H49 UNL     1       9.413   1.385  -2.436  1.00  0.00           H  
HETATM  103  H50 UNL     1      11.241   2.116  -2.955  1.00  0.00           H  
HETATM  104  H51 UNL     1      12.771   2.463  -2.113  1.00  0.00           H  
HETATM  105  H52 UNL     1      11.271   2.729  -1.210  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3
CONECT    3    4    4   51
CONECT    4    5   57
CONECT    5    6    6   58
CONECT    6    7   50
CONECT    7    8    9   59
CONECT    8   60
CONECT    9   10   11   61
CONECT   10   62   63   64
CONECT   11   12
CONECT   12   13   13   47
CONECT   13   14   65
CONECT   14   15   15   66
CONECT   15   16   46
CONECT   16   17   44   67
CONECT   17   18
CONECT   18   19   42   68
CONECT   19   20   20   41
CONECT   20   21   69
CONECT   21   22   22   70
CONECT   22   23   38
CONECT   23   24
CONECT   24   25   26   71
CONECT   25   72   73   74
CONECT   26   27   28   75
CONECT   27   76
CONECT   28   29   29   37
CONECT   29   30   77
CONECT   30   31   31   78
CONECT   31   32   34
CONECT   32   33
CONECT   33   79   80   81
CONECT   34   35   37   37
CONECT   35   36
CONECT   36   82   83   84
CONECT   37   85
CONECT   38   39   41   41
CONECT   39   40
CONECT   40   86   87   88
CONECT   41   89
CONECT   42   43   44   90
CONECT   43   91   92   93
CONECT   44   45   94
CONECT   45   95   96   97
CONECT   46   47   47   98
CONECT   47   48
CONECT   48   49
CONECT   49   99  100  101
CONECT   50   51   51  102
CONECT   51   52
CONECT   52   53
CONECT   53  103  104  105
END

HMDB0254321
     RDKit          3D
Manassantin A
105109  0  0  0  0  0  0  0  0999 V2000
   12.0135   -3.2040   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9135   -1.8859   -0.5263 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7213   -1.3765   -1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999   -2.1683   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4166   -1.6930   -1.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3203   -0.4037   -2.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0650    0.1274   -2.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3464    0.8868   -3.8261 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2752    0.9672   -1.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0928    2.2172   -1.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.2719   -0.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6863    0.2435   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789    0.8908   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366    0.8257    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829    0.0622    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077   -0.0599    1.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713   -0.1545    1.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578    0.9767    1.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055    0.8879    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300    1.9694    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1101    1.9661   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160    0.8558   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1814    0.7840   -0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8163    1.7982   -1.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9848    1.2985   -3.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1726    2.0843   -0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8161    3.1003   -1.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0361    0.8897   -0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7105    0.5213   -2.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5195   -0.5937   -2.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6539   -1.3203   -0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4825   -2.4556   -0.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1746   -2.8233   -2.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9898   -0.9718    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1135   -1.7014    1.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3968   -1.2709    2.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1821    0.1456    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880   -0.2504    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2037   -1.3572    0.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7103   -2.4931    1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1344   -0.2202    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658    1.1641    2.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -0.0007    3.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719    1.0829    2.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    0.8097    4.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881   -0.6096    1.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5169   -0.5373    1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6237   -1.2309    1.6446 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4304   -2.0111    2.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4618    0.3621   -2.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6532   -0.0893   -1.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7685    0.7345   -1.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7484    2.0669   -1.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9425   -3.2737    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1282   -3.4494    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1314   -3.9137   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6351   -3.2054   -0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5566   -2.3733   -1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4506   -0.7360   -3.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9093    0.5505   -4.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818    1.3411   -2.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4076    2.6670   -2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3420    2.9382   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8968    1.9916   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545    1.5166   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844    1.3794   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287   -1.0115    2.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724    1.8896    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291    2.8649   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720    2.8429   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2547    2.7420   -1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3623    0.2676   -3.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5004    2.0164   -3.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9291    1.2474   -3.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0176    2.4749    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5727    3.9787   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6001    1.1110   -2.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0607   -0.8907   -2.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7548   -3.7292   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8594   -2.0140   -2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4350   -3.1114   -2.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6858   -1.8617    3.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3161   -1.5107    2.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5462   -0.2154    2.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6596    0.4243    1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7538   -2.7813    0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4505   -2.2165    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4279   -3.3089    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260   -1.0883    1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2269    2.1441    3.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5264   -0.0326    3.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441   -0.9286    3.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561   -0.0646    4.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067    1.9987    2.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679   -0.2667    4.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220    1.2574    5.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877    1.3043    4.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1944   -1.2317    2.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3212   -2.5825    3.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1017   -1.3708    3.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₂H₅₂O₁₁

Average Molecular Weight

732.867

Monoisotopic Molecular Weight

732.350962494

IUPAC Name

1-(3,4-dimethoxyphenyl)-2-{4-[5-(4-{[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol

Traditional Name

1-(3,4-dimethoxyphenyl)-2-{4-[5-(4-{[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1OC)C(O)C(C)OC1=CC=C(C=C1OC)C1OC(C(C)C1C)C1=CC=C(OC(C)C(O)C2=CC=C(OC)C(OC)=C2)C(OC)=C1

InChI Identifier

InChI=1S/C42H52O11/c1-23-24(2)42(30-14-18-34(38(22-30)50-10)52-26(4)40(44)28-12-16-32(46-6)36(20-28)48-8)53-41(23)29-13-17-33(37(21-29)49-9)51-25(3)39(43)27-11-15-31(45-5)35(19-27)47-7/h11-26,39-44H,1-10H3

InChI Key

ZGXXNVOBEIRACL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

7,7'-epoxylignans

Alternative Parents

Substituents

7,7p-epoxylignan
Dibenzylbutane lignan skeleton
Dimethoxybenzene
O-dimethoxybenzene
Phenylpropane
Methoxybenzene
Anisole
Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Secondary alcohol
Oxacycle
Ether
Organoheterocyclic compound
Dialkyl ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Aromatic alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	6.07	ALOGPS
logP	6.59	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	13.13	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	123.53 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	199.76 m³·mol⁻¹	ChemAxon
Polarizability	80.44 Å³	ChemAxon
Number of Rings	5	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]+	260.985	30932474
DeepCCS	[M-H]-	259.14	30932474
DeepCCS	[M-2H]-	292.379	30932474
DeepCCS	[M+Na]+	266.621	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Manassantin A	COC1=CC=C(C=C1OC)C(O)C(C)OC1=CC=C(C=C1OC)C1OC(C(C)C1C)C1=CC=C(OC(C)C(O)C2=CC=C(OC)C(OC)=C2)C(OC)=C1	6321.3	Standard polar	33892256
Manassantin A	COC1=CC=C(C=C1OC)C(O)C(C)OC1=CC=C(C=C1OC)C1OC(C(C)C1C)C1=CC=C(OC(C)C(O)C2=CC=C(OC)C(OC)=C2)C(OC)=C1	5188.3	Standard non polar	33892256
Manassantin A	COC1=CC=C(C=C1OC)C(O)C(C)OC1=CC=C(C=C1OC)C1OC(C(C)C1C)C1=CC=C(OC(C)C(O)C2=CC=C(OC)C(OC)=C2)C(OC)=C1	5342.3	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 - Manassantin A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Manassantin A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Manassantin A GC-MS (TBDMS_1_1) - 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 - Manassantin A 10V, Positive-QTOF	splash10-0159-0900081600-daae9fe1ee8393c3fa6b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Manassantin A 20V, Positive-QTOF	splash10-002b-0704095200-7f09164c17332fcb5025	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Manassantin A 40V, Positive-QTOF	splash10-000b-0906066300-3d138557d8a90942339b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Manassantin A 10V, Negative-QTOF	splash10-00pj-0000090400-c3cf88d1a157af1d5692	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Manassantin A 20V, Negative-QTOF	splash10-0079-0401190200-e310e19c6d572fa32d8d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Manassantin A 40V, Negative-QTOF	splash10-00dr-2400195200-911c2402dc6a38a78bd0	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

10190528

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 Manassantin A (HMDB0254321)

MOL for HMDB0254321 (Manassantin A)

3D MOL for HMDB0254321 (Manassantin A)

3D SDF for HMDB0254321 (Manassantin A)

3D-SDF for HMDB0254321 (Manassantin A)

PDB for HMDB0254321 (Manassantin A)

3D PDB for HMDB0254321 (Manassantin A)

SMILES for HMDB0254321 (Manassantin A)

INCHI for HMDB0254321 (Manassantin A)

Structure for HMDB0254321 (Manassantin A)

3D Structure for HMDB0254321 (Manassantin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra