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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:14:17 UTC

Update Date

2022-03-07 02:53:44 UTC

HMDB ID

HMDB0033502

Secondary Accession Numbers

HMDB33502

Metabolite Identification

Common Name

Lyciumoside IX

Description

Lyciumoside IX belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review a significant number of articles have been published on Lyciumoside IX.

Structure

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


  Mrv0541 05061307092D          

 50 51  0  0  0  0            999 V2000
    4.8099   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 20  2  1  0  0  0  0
 20 10  2  0  0  0  0
 20 12  1  0  0  0  0
 21  3  1  0  0  0  0
 21 11  1  0  0  0  0
 21 14  2  0  0  0  0
 22  4  1  0  0  0  0
 22 13  2  0  0  0  0
 22 18  1  0  0  0  0
 23 17  1  0  0  0  0
 24 19  1  0  0  0  0
 25 16  1  0  0  0  0
 26 16  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35  5  1  0  0  0  0
 35  6  1  0  0  0  0
 35 15  1  0  0  0  0
 36 17  1  0  0  0  0
 37 25  2  0  0  0  0
 38 25  1  0  0  0  0
 39 26  2  0  0  0  0
 40 27  1  0  0  0  0
 41 28  1  0  0  0  0
 42 29  1  0  0  0  0
 43 30  1  0  0  0  0
 44 31  1  0  0  0  0
 45 32  1  0  0  0  0
 46 19  1  0  0  0  0
 46 26  1  0  0  0  0
 47 18  1  0  0  0  0
 47 33  1  0  0  0  0
 48 23  1  0  0  0  0
 48 33  1  0  0  0  0
 49 24  1  0  0  0  0
 49 34  1  0  0  0  0
 50 34  1  0  0  0  0
 50 35  1  0  0  0  0
M  END

HMDB0033502
     RDKit          3D
Lyciumoside IX
106107  0  0  0  0  0  0  0  0999 V2000
   -5.2592    0.5930   -3.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0183    0.3534   -2.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1097    1.2934   -1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7852    2.6255   -1.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150    1.4864   -2.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1036    0.1602   -2.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748    0.3140   -3.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556    0.1078   -2.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313   -0.3012   -1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865    0.2831   -3.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -1.0003   -3.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3659   -0.7802   -4.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6584   -0.7461   -4.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5851   -0.5116   -5.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2356   -0.8850   -3.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    0.3691   -2.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6317    0.2461   -1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3438    1.1801   -0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4505    2.2930   -0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9066    1.1751    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0504    1.1029    1.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2572    0.0323    2.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155   -0.5961    3.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313    0.0938    4.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8124    0.6939    4.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4010    1.5940    3.9688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136    1.2287    4.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612    1.6387    5.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452    0.6131    3.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9090   -0.5555    4.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7962    0.2046    2.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    1.2861    1.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641    0.7137   -0.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8721    0.4144    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0509   -0.9152    0.7783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0281   -1.4966    1.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4379   -1.6813    2.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2014   -2.4877    1.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5045   -2.8701    1.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0893   -2.4927    2.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2592   -3.7206    0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5964   -5.0381    1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2394   -5.3548    2.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3152   -5.9763    0.8038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954   -0.9633    3.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717   -0.8962    4.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233    0.4428    2.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3315    1.1578    3.8468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7190    1.1526    1.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2360    2.4642    1.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8066    1.4462   -3.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9021   -0.0427   -4.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4908   -0.5071   -1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212    3.4166   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7775    2.5955   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1615    2.1331   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8803   -0.3298   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502   -0.5065   -2.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0736    0.3713   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1428   -0.8926   -6.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9302    0.3737   -3.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2727   -0.5898   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9779    2.8436   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3599    3.0434   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4525    1.9645   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4166    2.1950    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7844    0.4795    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4611   -0.6850    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0722   -0.5852    5.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4962    2.9975    2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
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 12 13  2  0
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 50106  1  0
M  END


  Mrv0541 05061307092D          

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    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 20  2  1  0  0  0  0
 20 10  2  0  0  0  0
 20 12  1  0  0  0  0
 21  3  1  0  0  0  0
 21 11  1  0  0  0  0
 21 14  2  0  0  0  0
 22  4  1  0  0  0  0
 22 13  2  0  0  0  0
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 23 17  1  0  0  0  0
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 25 16  1  0  0  0  0
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 27 23  1  0  0  0  0
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 35  5  1  0  0  0  0
 35  6  1  0  0  0  0
 35 15  1  0  0  0  0
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 37 25  2  0  0  0  0
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 39 26  2  0  0  0  0
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 41 28  1  0  0  0  0
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 50 34  1  0  0  0  0
 50 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033502

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CC\C=C(/C)COC1OC(CO)C(O)C(O)C1O)=C\CC\C(C)=C\CCC(C)(OC1OC(COC(=O)CC(O)=O)C(O)C(O)C1O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O15/c1-6-35(5,50-34-32(45)30(43)28(41)24(49-34)19-46-26(39)16-25(37)38)15-9-14-21(3)11-7-10-20(2)12-8-13-22(4)18-47-33-31(44)29(42)27(40)23(17-36)48-33/h6,10,13-14,23-24,27-34,36,40-45H,1,7-9,11-12,15-19H2,2-5H3,(H,37,38)/b20-10-,21-14+,22-13+

> <INCHI_KEY>
YBNJPPHBFMDKTB-AFAFYZGOSA-N

> <FORMULA>
C35H56O15

> <MOLECULAR_WEIGHT>
716.8101

> <EXACT_MASS>
716.361921122

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
75.65306716057779

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoic acid

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.4778324109999992

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.909849122063747

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4495622093437204

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083552305095

> <JCHEM_POLAR_SURFACE_AREA>
242.1299999999999

> <JCHEM_REFRACTIVITY>
179.90870000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033502
     RDKit          3D
Lyciumoside IX
106107  0  0  0  0  0  0  0  0999 V2000
   -5.2592    0.5930   -3.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0183    0.3534   -2.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1097    1.2934   -1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7852    2.6255   -1.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150    1.4864   -2.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1036    0.1602   -2.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748    0.3140   -3.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556    0.1078   -2.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313   -0.3012   -1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865    0.2831   -3.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -1.0003   -3.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3659   -0.7802   -4.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6584   -0.7461   -4.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5851   -0.5116   -5.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2356   -0.8850   -3.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    0.3691   -2.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6317    0.2461   -1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3438    1.1801   -0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4505    2.2930   -0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9066    1.1751    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2572    0.0323    2.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155   -0.5961    3.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313    0.0938    4.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8124    0.6939    4.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4010    1.5940    3.9688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136    1.2287    4.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612    1.6387    5.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452    0.6131    3.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9090   -0.5555    4.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7962    0.2046    2.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    1.2861    1.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641    0.7137   -0.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8721    0.4144    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0509   -0.9152    0.7783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0281   -1.4966    1.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4379   -1.6813    2.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2014   -2.4877    1.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5045   -2.8701    1.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0893   -2.4927    2.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2592   -3.7206    0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5964   -5.0381    1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2394   -5.3548    2.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3152   -5.9763    0.8038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954   -0.9633    3.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717   -0.8962    4.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233    0.4428    2.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3315    1.1578    3.8468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7190    1.1526    1.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2360    2.4642    1.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8066    1.4462   -3.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9021   -0.0427   -4.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4908   -0.5071   -1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212    3.4166   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9855    1.9597   -3.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615    2.1331   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8803   -0.3298   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502   -0.5065   -2.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009    0.6227   -4.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    0.3713   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615   -1.3554   -1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -0.2229   -0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.1245   -3.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279    0.5298   -4.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716   -1.7724   -4.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7178   -1.2935   -2.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0850   -0.6211   -5.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996    0.5569   -5.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1428   -0.8926   -6.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5185   -1.0984   -5.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303   -1.0292   -2.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9772   -1.7399   -3.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155    1.2507   -2.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    0.3737   -3.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2727   -0.5898   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9779    2.8436   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3599    3.0434   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4525    1.9645   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4166    2.1950    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7844    0.4795    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4611   -0.6850    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0722   -0.5852    5.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5713   -0.0798    5.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6602    1.2812    5.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420    2.5145    4.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9625    2.0288    3.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4919    2.5668    5.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766    1.3164    3.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149   -1.0204    3.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212   -0.7084    1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360    2.1165    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8099    0.7775    0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7048   -2.5804    1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3031   -2.2739    3.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9158   -0.7412    2.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5723   -3.8478    0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2036   -3.2069    0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4525   -5.8039   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1914   -1.6186    3.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5155   -1.5977    4.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373    0.4131    2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1548    1.5896    4.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6519    1.2458    2.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4962    2.9975    2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  3 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
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 36 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 31 22  1  0
 49 34  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  4 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  9 62  1  0
  9 63  1  0
  9 64  1  0
 10 65  1  0
 10 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  0
 14 70  1  0
 14 71  1  0
 14 72  1  0
 15 73  1  0
 15 74  1  0
 16 75  1  0
 16 76  1  0
 17 77  1  0
 19 78  1  0
 19 79  1  0
 19 80  1  0
 20 81  1  0
 20 82  1  0
 22 83  1  0
 24 84  1  0
 25 85  1  0
 25 86  1  0
 26 87  1  0
 27 88  1  0
 28 89  1  0
 29 90  1  0
 30 91  1  0
 31 92  1  0
 32 93  1  0
 34 94  1  0
 36 95  1  0
 37 96  1  0
 37 97  1  0
 41 98  1  0
 41 99  1  0
 44100  1  0
 45101  1  0
 46102  1  0
 47103  1  0
 48104  1  0
 49105  1  0
 50106  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       8.978  -5.184   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.128  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.208  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  14.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  14.630   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.336  16.170   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.668  16.170   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.001  14.630   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.668  -8.470   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.000  -6.160   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       6.668  10.010   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       8.002  12.320   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   35                                                            
CONECT    6    1   35                                                       
CONECT    7   10   11                                                       
CONECT    8   12   13                                                       
CONECT    9   14   15                                                       
CONECT   10    7   20                                                       
CONECT   11    7   21                                                       
CONECT   12    8   20                                                       
CONECT   13    8   22                                                       
CONECT   14    9   21                                                       
CONECT   15    9   35                                                       
CONECT   16   25   26                                                       
CONECT   17   23   36                                                       
CONECT   18   22   47                                                       
CONECT   19   24   46                                                       
CONECT   20    2   10   12                                                  
CONECT   21    3   11   14                                                  
CONECT   22    4   13   18                                                  
CONECT   23   17   27   48                                                  
CONECT   24   19   28   49                                                  
CONECT   25   16   37   38                                                  
CONECT   26   16   39   46                                                  
CONECT   27   23   29   40                                                  
CONECT   28   24   30   41                                                  
CONECT   29   27   31   42                                                  
CONECT   30   28   32   43                                                  
CONECT   31   29   33   44                                                  
CONECT   32   30   34   45                                                  
CONECT   33   31   47   48                                                  
CONECT   34   32   49   50                                                  
CONECT   35    5    6   15   50                                             
CONECT   36   17                                                            
CONECT   37   25                                                            
CONECT   38   25                                                            
CONECT   39   26                                                            
CONECT   40   27                                                            
CONECT   41   28                                                            
CONECT   42   29                                                            
CONECT   43   30                                                            
CONECT   44   31                                                            
CONECT   45   32                                                            
CONECT   46   19   26                                                       
CONECT   47   18   33                                                       
CONECT   48   23   33                                                       
CONECT   49   24   34                                                       
CONECT   50   34   35                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  102    0
END

COMPND    HMDB0033502
HETATM    1  C1  UNL     1      -5.259   0.593  -3.457  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.018   0.353  -2.157  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.110   1.293  -1.406  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.785   2.626  -1.306  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.815   1.486  -2.205  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.104   0.160  -2.372  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.875   0.314  -3.155  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.356   0.108  -2.685  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.531  -0.301  -1.286  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.486   0.283  -3.648  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.289  -1.000  -3.761  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.366  -0.780  -4.751  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.658  -0.746  -4.517  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.585  -0.512  -5.684  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.236  -0.885  -3.175  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.059   0.369  -2.821  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.632   0.246  -1.479  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.344   1.180  -0.566  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.450   2.293  -0.973  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.907   1.175   0.799  1.00  0.00           C  
HETATM   21  O1  UNL     1       6.050   1.103   1.832  1.00  0.00           O  
HETATM   22  C21 UNL     1       5.257   0.032   2.032  1.00  0.00           C  
HETATM   23  O2  UNL     1       5.716  -0.596   3.209  1.00  0.00           O  
HETATM   24  C22 UNL     1       5.531   0.094   4.356  1.00  0.00           C  
HETATM   25  C23 UNL     1       6.812   0.694   4.843  1.00  0.00           C  
HETATM   26  O3  UNL     1       7.401   1.594   3.969  1.00  0.00           O  
HETATM   27  C24 UNL     1       4.514   1.229   4.199  1.00  0.00           C  
HETATM   28  O4  UNL     1       4.161   1.639   5.488  1.00  0.00           O  
HETATM   29  C25 UNL     1       3.345   0.613   3.471  1.00  0.00           C  
HETATM   30  O5  UNL     1       2.909  -0.556   4.138  1.00  0.00           O  
HETATM   31  C26 UNL     1       3.796   0.205   2.096  1.00  0.00           C  
HETATM   32  O6  UNL     1       3.410   1.286   1.259  1.00  0.00           O  
HETATM   33  O7  UNL     1      -3.764   0.714  -0.198  1.00  0.00           O  
HETATM   34  C27 UNL     1      -4.872   0.414   0.609  1.00  0.00           C  
HETATM   35  O8  UNL     1      -5.051  -0.915   0.778  1.00  0.00           O  
HETATM   36  C28 UNL     1      -5.028  -1.497   1.989  1.00  0.00           C  
HETATM   37  C29 UNL     1      -6.438  -1.681   2.584  1.00  0.00           C  
HETATM   38  O9  UNL     1      -7.201  -2.488   1.704  1.00  0.00           O  
HETATM   39  C30 UNL     1      -8.505  -2.870   1.909  1.00  0.00           C  
HETATM   40  O10 UNL     1      -9.089  -2.493   2.950  1.00  0.00           O  
HETATM   41  C31 UNL     1      -9.259  -3.721   0.940  1.00  0.00           C  
HETATM   42  C32 UNL     1      -9.596  -5.038   1.525  1.00  0.00           C  
HETATM   43  O11 UNL     1      -9.239  -5.355   2.706  1.00  0.00           O  
HETATM   44  O12 UNL     1     -10.315  -5.976   0.804  1.00  0.00           O  
HETATM   45  C33 UNL     1      -4.095  -0.963   3.017  1.00  0.00           C  
HETATM   46  O13 UNL     1      -4.772  -0.896   4.236  1.00  0.00           O  
HETATM   47  C34 UNL     1      -3.623   0.443   2.708  1.00  0.00           C  
HETATM   48  O14 UNL     1      -3.331   1.158   3.847  1.00  0.00           O  
HETATM   49  C35 UNL     1      -4.719   1.153   1.903  1.00  0.00           C  
HETATM   50  O15 UNL     1      -4.236   2.464   1.676  1.00  0.00           O  
HETATM   51  H1  UNL     1      -4.807   1.446  -3.952  1.00  0.00           H  
HETATM   52  H2  UNL     1      -5.902  -0.043  -4.053  1.00  0.00           H  
HETATM   53  H3  UNL     1      -5.491  -0.507  -1.716  1.00  0.00           H  
HETATM   54  H4  UNL     1      -4.121   3.417  -0.893  1.00  0.00           H  
HETATM   55  H5  UNL     1      -5.778   2.596  -0.834  1.00  0.00           H  
HETATM   56  H6  UNL     1      -4.965   2.951  -2.374  1.00  0.00           H  
HETATM   57  H7  UNL     1      -2.986   1.960  -3.180  1.00  0.00           H  
HETATM   58  H8  UNL     1      -2.161   2.133  -1.580  1.00  0.00           H  
HETATM   59  H9  UNL     1      -1.880  -0.330  -1.422  1.00  0.00           H  
HETATM   60  H10 UNL     1      -2.850  -0.507  -2.896  1.00  0.00           H  
HETATM   61  H11 UNL     1      -1.001   0.623  -4.207  1.00  0.00           H  
HETATM   62  H12 UNL     1      -0.074   0.371  -0.608  1.00  0.00           H  
HETATM   63  H13 UNL     1       0.162  -1.355  -1.112  1.00  0.00           H  
HETATM   64  H14 UNL     1       1.575  -0.223  -0.928  1.00  0.00           H  
HETATM   65  H15 UNL     1       2.098   1.125  -3.283  1.00  0.00           H  
HETATM   66  H16 UNL     1       1.128   0.530  -4.655  1.00  0.00           H  
HETATM   67  H17 UNL     1       1.572  -1.772  -4.151  1.00  0.00           H  
HETATM   68  H18 UNL     1       2.718  -1.294  -2.801  1.00  0.00           H  
HETATM   69  H19 UNL     1       3.085  -0.621  -5.827  1.00  0.00           H  
HETATM   70  H20 UNL     1       5.800   0.557  -5.825  1.00  0.00           H  
HETATM   71  H21 UNL     1       5.143  -0.893  -6.620  1.00  0.00           H  
HETATM   72  H22 UNL     1       6.519  -1.098  -5.529  1.00  0.00           H  
HETATM   73  H23 UNL     1       4.530  -1.029  -2.374  1.00  0.00           H  
HETATM   74  H24 UNL     1       5.977  -1.740  -3.132  1.00  0.00           H  
HETATM   75  H25 UNL     1       5.415   1.251  -2.972  1.00  0.00           H  
HETATM   76  H26 UNL     1       6.930   0.374  -3.540  1.00  0.00           H  
HETATM   77  H27 UNL     1       7.273  -0.590  -1.246  1.00  0.00           H  
HETATM   78  H28 UNL     1       5.978   2.844  -1.788  1.00  0.00           H  
HETATM   79  H29 UNL     1       5.360   3.043  -0.142  1.00  0.00           H  
HETATM   80  H30 UNL     1       4.453   1.965  -1.327  1.00  0.00           H  
HETATM   81  H31 UNL     1       7.417   2.195   0.889  1.00  0.00           H  
HETATM   82  H32 UNL     1       7.784   0.480   0.877  1.00  0.00           H  
HETATM   83  H33 UNL     1       5.461  -0.685   1.161  1.00  0.00           H  
HETATM   84  H34 UNL     1       5.072  -0.585   5.123  1.00  0.00           H  
HETATM   85  H35 UNL     1       7.571  -0.080   5.145  1.00  0.00           H  
HETATM   86  H36 UNL     1       6.660   1.281   5.800  1.00  0.00           H  
HETATM   87  H37 UNL     1       7.042   2.515   4.149  1.00  0.00           H  
HETATM   88  H38 UNL     1       4.963   2.029   3.622  1.00  0.00           H  
HETATM   89  H39 UNL     1       4.492   2.567   5.593  1.00  0.00           H  
HETATM   90  H40 UNL     1       2.477   1.316   3.431  1.00  0.00           H  
HETATM   91  H41 UNL     1       2.315  -1.020   3.473  1.00  0.00           H  
HETATM   92  H42 UNL     1       3.221  -0.708   1.799  1.00  0.00           H  
HETATM   93  H43 UNL     1       3.836   2.116   1.563  1.00  0.00           H  
HETATM   94  H44 UNL     1      -5.810   0.777   0.063  1.00  0.00           H  
HETATM   95  H45 UNL     1      -4.705  -2.580   1.816  1.00  0.00           H  
HETATM   96  H46 UNL     1      -6.303  -2.274   3.515  1.00  0.00           H  
HETATM   97  H47 UNL     1      -6.916  -0.741   2.847  1.00  0.00           H  
HETATM   98  H48 UNL     1      -8.572  -3.848   0.051  1.00  0.00           H  
HETATM   99  H49 UNL     1     -10.204  -3.207   0.615  1.00  0.00           H  
HETATM  100  H50 UNL     1     -10.453  -5.804  -0.184  1.00  0.00           H  
HETATM  101  H51 UNL     1      -3.191  -1.619   3.104  1.00  0.00           H  
HETATM  102  H52 UNL     1      -4.516  -1.598   4.868  1.00  0.00           H  
HETATM  103  H53 UNL     1      -2.737   0.413   2.039  1.00  0.00           H  
HETATM  104  H54 UNL     1      -4.155   1.590   4.175  1.00  0.00           H  
HETATM  105  H55 UNL     1      -5.652   1.246   2.483  1.00  0.00           H  
HETATM  106  H56 UNL     1      -4.496   2.998   2.482  1.00  0.00           H  
CONECT    1    2    2   51   52
CONECT    2    3   53
CONECT    3    4    5   33
CONECT    4   54   55   56
CONECT    5    6   57   58
CONECT    6    7   59   60
CONECT    7    8    8   61
CONECT    8    9   10
CONECT    9   62   63   64
CONECT   10   11   65   66
CONECT   11   12   67   68
CONECT   12   13   13   69
CONECT   13   14   15
CONECT   14   70   71   72
CONECT   15   16   73   74
CONECT   16   17   75   76
CONECT   17   18   18   77
CONECT   18   19   20
CONECT   19   78   79   80
CONECT   20   21   81   82
CONECT   21   22
CONECT   22   23   31   83
CONECT   23   24
CONECT   24   25   27   84
CONECT   25   26   85   86
CONECT   26   87
CONECT   27   28   29   88
CONECT   28   89
CONECT   29   30   31   90
CONECT   30   91
CONECT   31   32   92
CONECT   32   93
CONECT   33   34
CONECT   34   35   49   94
CONECT   35   36
CONECT   36   37   45   95
CONECT   37   38   96   97
CONECT   38   39
CONECT   39   40   40   41
CONECT   41   42   98   99
CONECT   42   43   43   44
CONECT   44  100
CONECT   45   46   47  101
CONECT   46  102
CONECT   47   48   49  103
CONECT   48  104
CONECT   49   50  105
CONECT   50  106
END

HMDB0033502
     RDKit          3D
Lyciumoside IX
106107  0  0  0  0  0  0  0  0999 V2000
   -5.2592    0.5930   -3.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0183    0.3534   -2.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1097    1.2934   -1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7852    2.6255   -1.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150    1.4864   -2.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1036    0.1602   -2.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748    0.3140   -3.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556    0.1078   -2.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313   -0.3012   -1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865    0.2831   -3.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -1.0003   -3.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3659   -0.7802   -4.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6584   -0.7461   -4.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5851   -0.5116   -5.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2356   -0.8850   -3.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    0.3691   -2.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6317    0.2461   -1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3438    1.1801   -0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4505    2.2930   -0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9066    1.1751    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0504    1.1029    1.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2572    0.0323    2.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155   -0.5961    3.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313    0.0938    4.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8124    0.6939    4.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4010    1.5940    3.9688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136    1.2287    4.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612    1.6387    5.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452    0.6131    3.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9090   -0.5555    4.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7962    0.2046    2.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    1.2861    1.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641    0.7137   -0.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8721    0.4144    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0509   -0.9152    0.7783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0281   -1.4966    1.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4379   -1.6813    2.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2014   -2.4877    1.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5045   -2.8701    1.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0893   -2.4927    2.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2592   -3.7206    0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5964   -5.0381    1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2394   -5.3548    2.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3152   -5.9763    0.8038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954   -0.9633    3.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717   -0.8962    4.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233    0.4428    2.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3315    1.1578    3.8468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7190    1.1526    1.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2360    2.4642    1.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8066    1.4462   -3.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9021   -0.0427   -4.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4908   -0.5071   -1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212    3.4166   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7775    2.5955   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9654    2.9511   -2.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855    1.9597   -3.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615    2.1331   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8803   -0.3298   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502   -0.5065   -2.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009    0.6227   -4.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    0.3713   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615   -1.3554   -1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -0.2229   -0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.1245   -3.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279    0.5298   -4.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716   -1.7724   -4.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7178   -1.2935   -2.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0850   -0.6211   -5.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996    0.5569   -5.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1428   -0.8926   -6.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5185   -1.0984   -5.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303   -1.0292   -2.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9772   -1.7399   -3.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155    1.2507   -2.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    0.3737   -3.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2727   -0.5898   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9779    2.8436   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3599    3.0434   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4525    1.9645   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4166    2.1950    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7844    0.4795    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4611   -0.6850    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0722   -0.5852    5.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5713   -0.0798    5.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6602    1.2812    5.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420    2.5145    4.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9625    2.0288    3.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4919    2.5668    5.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766    1.3164    3.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149   -1.0204    3.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212   -0.7084    1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360    2.1165    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8099    0.7775    0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7048   -2.5804    1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3031   -2.2739    3.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9158   -0.7412    2.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5723   -3.8478    0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2036   -3.2069    0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4525   -5.8039   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1914   -1.6186    3.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5155   -1.5977    4.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373    0.4131    2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1548    1.5896    4.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6519    1.2458    2.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4962    2.9975    2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  3 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
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 36 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 31 22  1  0
 49 34  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  4 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  9 62  1  0
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 14 70  1  0
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 32 93  1  0
 34 94  1  0
 36 95  1  0
 37 96  1  0
 37 97  1  0
 41 98  1  0
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 44100  1  0
 45101  1  0
 46102  1  0
 47103  1  0
 48104  1  0
 49105  1  0
 50106  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-oxo-3-[(3,4,5-Trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoate	HMDB

Chemical Formula

C₃₅H₅₆O₁₅

Average Molecular Weight

716.8101

Monoisotopic Molecular Weight

716.361921122

IUPAC Name

3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoic acid

Traditional Name

3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoic acid

CAS Registry Number

212773-48-3

SMILES

C\C(CC\C=C(/C)COC1OC(CO)C(O)C(O)C1O)=C\CC\C(C)=C\CCC(C)(OC1OC(COC(=O)CC(O)=O)C(O)C(O)C1O)C=C

InChI Identifier

InChI=1S/C35H56O15/c1-6-35(5,50-34-32(45)30(43)28(41)24(49-34)19-46-26(39)16-25(37)38)15-9-14-21(3)11-7-10-20(2)12-8-13-22(4)18-47-33-31(44)29(42)27(40)23(17-36)48-33/h6,10,13-14,23-24,27-34,36,40-45H,1,7-9,11-12,15-19H2,2-5H3,(H,37,38)/b20-10-,21-14+,22-13+

InChI Key

YBNJPPHBFMDKTB-AFAFYZGOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Fatty acyl
Monosaccharide
1,3-dicarbonyl compound
Oxane
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid
Carboxylic acid derivative
Polyol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Carbonyl group
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033502)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033502)

Source

Endogenous

Endogenous (HMDB: HMDB0033502)

Plant

Plant (HMDB: HMDB0033502)
Coffea (HMDB: HMDB0033502)

Animal

Animal (HMDB: HMDB0033502)

Exogenous

Food

Food (HMDB: HMDB0033502)

Tea

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0033502)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0033502)

Cellular process

Cell signaling (HMDB: HMDB0033502)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0033502)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033502)

Nutrient

Nutrient (HMDB: HMDB0033502)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033502)

Emulsifier (HMDB: HMDB0033502)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	1.39	ALOGPS
logP	1.48	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	242.13 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	179.91 m³·mol⁻¹	ChemAxon
Polarizability	75.65 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]+	261.915	31661259
DarkChem	[M-H]-	248.753	31661259
DeepCCS	[M+H]+	262.496	30932474
DeepCCS	[M-H]-	260.634	30932474
DeepCCS	[M-2H]-	293.875	30932474
DeepCCS	[M+Na]+	268.236	30932474
AllCCS	[M+H]+	261.6	32859911
AllCCS	[M+H-H2O]+	261.0	32859911
AllCCS	[M+NH4]+	262.1	32859911
AllCCS	[M+Na]+	262.3	32859911
AllCCS	[M-H]-	257.0	32859911
AllCCS	[M+Na-2H]-	262.7	32859911
AllCCS	[M+HCOO]-	269.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lyciumoside IX	C\C(CC\C=C(/C)COC1OC(CO)C(O)C(O)C1O)=C\CC\C(C)=C\CCC(C)(OC1OC(COC(=O)CC(O)=O)C(O)C(O)C1O)C=C	4319.6	Standard polar	33892256
Lyciumoside IX	C\C(CC\C=C(/C)COC1OC(CO)C(O)C(O)C1O)=C\CC\C(C)=C\CCC(C)(OC1OC(COC(=O)CC(O)=O)C(O)C(O)C1O)C=C	4389.6	Standard non polar	33892256
Lyciumoside IX	C\C(CC\C=C(/C)COC1OC(CO)C(O)C(O)C1O)=C\CC\C(C)=C\CCC(C)(OC1OC(COC(=O)CC(O)=O)C(O)C(O)C1O)C=C	4880.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IX GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uy1-9734448300-3a0b3e2b92c117a34c0b	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IX GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IX GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IX GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IX GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IX GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IX GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IX GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IX GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IX GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IX GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IX GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IX GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IX GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IX GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IX GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IX GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IX GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IX GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IX GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IX GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IX GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IX GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IX GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IX GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumoside IX 10V, Positive-QTOF	splash10-0gbj-2130937100-97e723bd4a51c365428e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumoside IX 20V, Positive-QTOF	splash10-0ktr-2153911000-c7fbc7d7248d5594e038	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumoside IX 40V, Positive-QTOF	splash10-000i-5494401000-176f15a49d5c2452c834	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumoside IX 10V, Negative-QTOF	splash10-0gc1-8902435300-2b9144a3f9f7ba4702b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumoside IX 20V, Negative-QTOF	splash10-1000-7910403000-64c505abaaf08d62a866	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumoside IX 40V, Negative-QTOF	splash10-1004-9804300000-2acfb57446874f681dae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumoside IX 10V, Negative-QTOF	splash10-016r-2600549500-03095e8ff7eb4f8fcd2e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumoside IX 20V, Negative-QTOF	splash10-07xr-5600839000-564e441ed92799fc7ef7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumoside IX 40V, Negative-QTOF	splash10-0pi3-9005130000-fde6f5d77ad6fdf9c25d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumoside IX 10V, Positive-QTOF	splash10-0fk9-0898701100-118cc2a3d3987dd0af6f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumoside IX 20V, Positive-QTOF	splash10-00di-0691100000-bb85d8082cfc9ca819e0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumoside IX 40V, Positive-QTOF	splash10-015i-1980120000-8676dceb2ba694519464	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB011554

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

131751441

PDB ID

Not Available

ChEBI ID

168046

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Lyciumoside IX (HMDB0033502)

MOL for HMDB0033502 (Lyciumoside IX)

3D MOL for HMDB0033502 (Lyciumoside IX)

3D SDF for HMDB0033502 (Lyciumoside IX)

3D-SDF for HMDB0033502 (Lyciumoside IX)

PDB for HMDB0033502 (Lyciumoside IX)

3D PDB for HMDB0033502 (Lyciumoside IX)

SMILES for HMDB0033502 (Lyciumoside IX)

INCHI for HMDB0033502 (Lyciumoside IX)

Structure for HMDB0033502 (Lyciumoside IX)

3D Structure for HMDB0033502 (Lyciumoside IX)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra