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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:40:00 UTC

Update Date

2022-03-07 02:56:28 UTC

HMDB ID

HMDB0040127

Secondary Accession Numbers

HMDB40127

Metabolite Identification

Common Name

Foeniculoside II

Description

Foeniculoside II belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Foeniculoside II has been detected, but not quantified in, fennels (Foeniculum vulgare) and herbs and spices. This could make foeniculoside II a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Foeniculoside II.

Structure

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


  Mrv0541 05061311382D          

 62 70  0  0  0  0            999 V2000
    5.1741    0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2360    1.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770    1.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3672    0.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081   -1.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122   -2.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4910    2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1320    2.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789   -1.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251   -2.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6643   -1.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3970   -0.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1122   -0.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9390    2.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3389   -0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4093   -1.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3053   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3523    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 23  1  1  0  0  0  0
 23  2  2  0  0  0  0
 23  3  1  0  0  0  0
 24  5  2  0  0  0  0
 24  6  1  0  0  0  0
 25  7  2  0  0  0  0
 25  8  1  0  0  0  0
 26  4  1  0  0  0  0
 26 15  2  0  0  0  0
 27 16  2  0  0  0  0
 27 17  1  0  0  0  0
 28  9  2  0  0  0  0
 28 10  1  0  0  0  0
 29 11  2  0  0  0  0
 29 12  1  0  0  0  0
 30 13  2  0  0  0  0
 30 14  1  0  0  0  0
 31 16  1  0  0  0  0
 31 18  2  0  0  0  0
 32 17  2  0  0  0  0
 32 18  1  0  0  0  0
 33 15  1  0  0  0  0
 33 19  2  0  0  0  0
 34 20  2  0  0  0  0
 34 21  1  0  0  0  0
 35 20  1  0  0  0  0
 36 19  1  0  0  0  0
 37 21  2  0  0  0  0
 38 22  1  0  0  0  0
 39 26  1  0  0  0  0
 39 36  2  0  0  0  0
 40 27  1  0  0  0  0
 41 35  2  0  0  0  0
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 41 40  1  0  0  0  0
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 44 43  1  0  0  0  0
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 46 24  1  0  0  0  0
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 55 33  1  0  0  0  0
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 59 34  1  0  0  0  0
 59 48  1  0  0  0  0
 60 36  1  0  0  0  0
 60 47  1  0  0  0  0
 61 37  1  0  0  0  0
 61 46  1  0  0  0  0
 62 38  1  0  0  0  0
 62 48  1  0  0  0  0
M  END

HMDB0040127
     RDKit          3D
Foeniculoside II
104112  0  0  0  0  0  0  0  0999 V2000
    6.9071   -3.5860   -1.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8719   -2.6051   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6297   -2.7158    0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4559   -2.5833   -0.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450   -2.2722    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660   -2.0911    0.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501   -0.9947   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654    0.1802    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347    1.2267    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853    1.1275   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -0.0580   -0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455   -0.2729   -1.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1016   -0.0380   -1.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373   -0.4783   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -1.3868    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8289   -1.8665    1.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2266   -2.7691    2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707   -3.2262    3.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530   -4.0681    4.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476   -4.5066    4.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060   -5.3546    5.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002   -4.0583    3.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191   -3.2015    2.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0364    1.2114   -0.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9800    1.2459   -2.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7545    1.1474   -3.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0060    1.8236   -3.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573    2.2565   -4.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477    1.3732   -5.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579    1.7975   -5.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207    0.0679   -5.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3325   -0.3568   -4.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317   -1.0751   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
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 62104  1  0
M  END


  Mrv0541 05061311382D          

 62 70  0  0  0  0            999 V2000
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 62 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040127

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(C3C(OC4=C3C(\C=C\C3=CC=C(O)C=C3)=CC(O)=C4)C3=CC=C(O)C=C3)=C3C(C(OC3=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H42O14/c49-22-38-43(56)44(57)45(58)48(62-38)59-34-20-35(41-37(21-34)61-46(24-5-11-29(51)12-6-24)40(41)27-16-31(53)18-32(54)17-27)42-39-26(4-1-23-2-9-28(50)10-3-23)15-33(55)19-36(39)60-47(42)25-7-13-30(52)14-8-25/h1-21,38,40,42-58H,22H2/b4-1+

> <INCHI_KEY>
LIMXEMROHIJDBW-DAFODLJHSA-N

> <FORMULA>
C48H42O14

> <MOLECULAR_WEIGHT>
842.8387

> <EXACT_MASS>
842.257456052

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
85.5849018371309

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[3-(3,5-dihydroxyphenyl)-4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
6.250529960333332

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.104410137507738

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.700324206537507

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789465892609448

> <JCHEM_POLAR_SURFACE_AREA>
239.21999999999994

> <JCHEM_REFRACTIVITY>
224.7679000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[3-(3,5-dihydroxyphenyl)-4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040127
     RDKit          3D
Foeniculoside II
104112  0  0  0  0  0  0  0  0999 V2000
    6.9071   -3.5860   -1.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8719   -2.6051   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5376    2.8679    1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7700    3.3522    0.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3309    2.3939    2.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0887    1.9197    2.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9111    1.4500    4.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0312    1.9116    2.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805    3.3334    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914    4.2422   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8995    5.5880   -2.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737    5.9357   -2.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020    6.7671   -2.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758    5.4306   -0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957    4.6038   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7798    2.4837    1.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078   -3.4020    1.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602   -4.3367    1.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417   -4.0437    2.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990   -3.4605    3.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5756   -4.0670    1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7734   -4.2604    1.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271   -3.2125   -2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7388   -2.7787    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -1.6141   -0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6522   -1.9046    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6995   -1.3375    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    0.2948    1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759   -1.4457   -1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779   -1.6729    0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8560   -1.5982    1.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9976   -2.9018    3.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0557   -4.4200    5.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353   -6.3613    5.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -4.3752    3.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930   -2.8737    1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4526    1.8368   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4110    1.9229   -2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772   -0.6457   -3.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282    2.5233   -3.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462    3.3007   -4.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782    2.1602   -6.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -0.6348   -5.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168   -1.3713   -4.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583   -2.0259   -1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850    2.8118   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478    3.2299   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9079    3.6972   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1332    2.3822    3.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    2.1072    4.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    1.5373    2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202    3.9974    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929    4.4849   -1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038    5.9810   -3.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    6.3103   -3.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874    5.6863   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3492    4.2338    0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490   -2.9785    2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945   -5.2221    1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2197   -5.0997    2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3832   -2.6285    3.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623   -4.8311    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1393   -3.4358    2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  1  0
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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       9.658   0.963   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.641   2.747   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.104   3.572   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.152   0.643   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.090   4.176   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.948  -1.964   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.823  -3.862   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.117   4.212   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.580   5.036   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.630   4.176   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.630   1.509   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.147  -3.046   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.727  -4.943   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.707  -1.967   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.741  -1.130   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.465   1.249   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.922  -0.985   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.724  -3.751   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.924   9.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.134   2.427   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.433  -2.371   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.676  -0.822   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.825   0.407   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.086   5.357   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.400   2.843   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.242  -4.536   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.633  -1.827   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.839   0.552   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.231  -3.431   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.694  -2.607   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.258   8.233   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.170  -1.142   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.924  -0.237   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.925   6.693   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.678  -1.142   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.924  10.543   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      11.562   6.821   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -4.940   2.843   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -0.854  -5.618   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -1.046  -3.254   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -3.325   0.954   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       9.261  -4.576   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       7.591  10.543   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      10.259   9.003   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      10.259   5.923   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       7.591   4.383   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       4.154  -2.607   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       6.258   6.693   0.000  0.00  0.00           O+0
CONECT    1    4   23                                                       
CONECT    2    9   23                                                       
CONECT    3   10   23                                                       
CONECT    4    1   26                                                       
CONECT    5   11   24                                                       
CONECT    6   12   24                                                       
CONECT    7   13   25                                                       
CONECT    8   14   25                                                       
CONECT    9    2   28                                                       
CONECT   10    3   28                                                       
CONECT   11    5   29                                                       
CONECT   12    6   29                                                       
CONECT   13    7   30                                                       
CONECT   14    8   30                                                       
CONECT   15   26   33                                                       
CONECT   16   27   31                                                       
CONECT   17   27   32                                                       
CONECT   18   31   32                                                       
CONECT   19   33   36                                                       
CONECT   20   34   35                                                       
CONECT   21   34   37                                                       
CONECT   22   38   49                                                       
CONECT   23    1    2    3                                                  
CONECT   24    5    6   46                                                  
CONECT   25    7    8   47                                                  
CONECT   26    4   15   39                                                  
CONECT   27   16   17   40                                                  
CONECT   28    9   10   50                                                  
CONECT   29   11   12   51                                                  
CONECT   30   13   14   52                                                  
CONECT   31   16   18   53                                                  
CONECT   32   17   18   54                                                  
CONECT   33   15   19   55                                                  
CONECT   34   20   21   59                                                  
CONECT   35   20   41   42                                                  
CONECT   36   19   39   60                                                  
CONECT   37   21   41   61                                                  
CONECT   38   22   43   62                                                  
CONECT   39   26   36   42                                                  
CONECT   40   27   41   46                                                  
CONECT   41   35   37   40                                                  
CONECT   42   35   39   47                                                  
CONECT   43   38   44   56                                                  
CONECT   44   43   45   57                                                  
CONECT   45   44   48   58                                                  
CONECT   46   24   40   61                                                  
CONECT   47   25   42   60                                                  
CONECT   48   45   59   62                                                  
CONECT   49   22                                                            
CONECT   50   28                                                            
CONECT   51   29                                                            
CONECT   52   30                                                            
CONECT   53   31                                                            
CONECT   54   32                                                            
CONECT   55   33                                                            
CONECT   56   43                                                            
CONECT   57   44                                                            
CONECT   58   45                                                            
CONECT   59   34   48                                                       
CONECT   60   36   47                                                       
CONECT   61   37   46                                                       
CONECT   62   38   48                                                       
MASTER        0    0    0    0    0    0    0    0   62    0  140    0
END

COMPND    HMDB0040127
HETATM    1  O1  UNL     1       6.907  -3.586  -1.301  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.872  -2.605  -0.317  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.630  -2.716   0.541  1.00  0.00           C  
HETATM    4  O2  UNL     1       4.456  -2.583  -0.182  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.445  -2.272   0.733  1.00  0.00           C  
HETATM    6  O3  UNL     1       2.266  -2.091   0.030  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.450  -0.995  -0.026  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.665   0.180   0.637  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.735   1.227   0.484  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.385   1.127  -0.303  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.619  -0.058  -0.983  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.745  -0.273  -1.863  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.102  -0.038  -1.353  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.837  -0.478  -0.288  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.227  -1.387   0.711  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.829  -1.867   1.751  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.227  -2.769   2.747  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.971  -3.226   3.823  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.453  -4.068   4.780  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.148  -4.507   4.717  1.00  0.00           C  
HETATM   21  O4  UNL     1      -1.606  -5.355   5.670  1.00  0.00           O  
HETATM   22  C18 UNL     1      -1.400  -4.058   3.652  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.919  -3.201   2.674  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.137  -0.051  -0.171  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.721   0.801  -1.085  1.00  0.00           C  
HETATM   26  O5  UNL     1      -7.036   1.211  -0.935  1.00  0.00           O  
HETATM   27  C22 UNL     1      -4.980   1.246  -2.157  1.00  0.00           C  
HETATM   28  C23 UNL     1      -3.679   0.813  -2.266  1.00  0.00           C  
HETATM   29  O6  UNL     1      -2.754   1.147  -3.280  1.00  0.00           O  
HETATM   30  C24 UNL     1      -1.710   0.158  -3.271  1.00  0.00           C  
HETATM   31  C25 UNL     1      -0.478   0.538  -3.893  1.00  0.00           C  
HETATM   32  C26 UNL     1      -0.006   1.824  -3.812  1.00  0.00           C  
HETATM   33  C27 UNL     1       1.157   2.256  -4.359  1.00  0.00           C  
HETATM   34  C28 UNL     1       1.948   1.373  -5.052  1.00  0.00           C  
HETATM   35  O7  UNL     1       3.158   1.797  -5.627  1.00  0.00           O  
HETATM   36  C29 UNL     1       1.521   0.068  -5.164  1.00  0.00           C  
HETATM   37  C30 UNL     1       0.332  -0.357  -4.601  1.00  0.00           C  
HETATM   38  C31 UNL     1       0.332  -1.075  -0.804  1.00  0.00           C  
HETATM   39  C32 UNL     1      -1.111   2.408  -0.182  1.00  0.00           C  
HETATM   40  C33 UNL     1      -2.219   2.379   0.812  1.00  0.00           C  
HETATM   41  C34 UNL     1      -3.464   2.846   0.465  1.00  0.00           C  
HETATM   42  C35 UNL     1      -4.538   2.868   1.333  1.00  0.00           C  
HETATM   43  O8  UNL     1      -5.770   3.352   0.922  1.00  0.00           O  
HETATM   44  C36 UNL     1      -4.331   2.394   2.609  1.00  0.00           C  
HETATM   45  C37 UNL     1      -3.089   1.920   2.982  1.00  0.00           C  
HETATM   46  O9  UNL     1      -2.911   1.450   4.269  1.00  0.00           O  
HETATM   47  C38 UNL     1      -2.031   1.912   2.084  1.00  0.00           C  
HETATM   48  C39 UNL     1      -0.081   3.333   0.402  1.00  0.00           C  
HETATM   49  C40 UNL     1       0.591   4.242  -0.541  1.00  0.00           C  
HETATM   50  C41 UNL     1       0.121   4.750  -1.700  1.00  0.00           C  
HETATM   51  C42 UNL     1       0.900   5.588  -2.482  1.00  0.00           C  
HETATM   52  C43 UNL     1       2.174   5.936  -2.113  1.00  0.00           C  
HETATM   53  O10 UNL     1       3.002   6.767  -2.848  1.00  0.00           O  
HETATM   54  C44 UNL     1       2.676   5.431  -0.934  1.00  0.00           C  
HETATM   55  C45 UNL     1       1.896   4.604  -0.172  1.00  0.00           C  
HETATM   56  O11 UNL     1       0.780   2.484   1.073  1.00  0.00           O  
HETATM   57  C46 UNL     1       3.208  -3.402   1.710  1.00  0.00           C  
HETATM   58  O12 UNL     1       2.360  -4.337   1.128  1.00  0.00           O  
HETATM   59  C47 UNL     1       4.442  -4.044   2.224  1.00  0.00           C  
HETATM   60  O13 UNL     1       4.899  -3.460   3.429  1.00  0.00           O  
HETATM   61  C48 UNL     1       5.576  -4.067   1.227  1.00  0.00           C  
HETATM   62  O14 UNL     1       6.773  -4.260   1.920  1.00  0.00           O  
HETATM   63  H1  UNL     1       7.127  -3.213  -2.190  1.00  0.00           H  
HETATM   64  H2  UNL     1       7.739  -2.779   0.365  1.00  0.00           H  
HETATM   65  H3  UNL     1       6.934  -1.614  -0.809  1.00  0.00           H  
HETATM   66  H4  UNL     1       5.652  -1.905   1.296  1.00  0.00           H  
HETATM   67  H5  UNL     1       3.700  -1.337   1.271  1.00  0.00           H  
HETATM   68  H6  UNL     1       2.521   0.295   1.255  1.00  0.00           H  
HETATM   69  H7  UNL     1      -1.776  -1.446  -1.985  1.00  0.00           H  
HETATM   70  H8  UNL     1      -2.178  -1.673   0.552  1.00  0.00           H  
HETATM   71  H9  UNL     1      -4.856  -1.598   1.924  1.00  0.00           H  
HETATM   72  H10 UNL     1      -4.998  -2.902   3.900  1.00  0.00           H  
HETATM   73  H11 UNL     1      -4.056  -4.420   5.625  1.00  0.00           H  
HETATM   74  H12 UNL     1      -1.635  -6.361   5.597  1.00  0.00           H  
HETATM   75  H13 UNL     1      -0.365  -4.375   3.558  1.00  0.00           H  
HETATM   76  H14 UNL     1      -1.293  -2.874   1.853  1.00  0.00           H  
HETATM   77  H15 UNL     1      -5.761  -0.372   0.653  1.00  0.00           H  
HETATM   78  H16 UNL     1      -7.453   1.837  -1.612  1.00  0.00           H  
HETATM   79  H17 UNL     1      -5.411   1.923  -2.901  1.00  0.00           H  
HETATM   80  H18 UNL     1      -2.177  -0.646  -3.966  1.00  0.00           H  
HETATM   81  H19 UNL     1      -0.628   2.523  -3.282  1.00  0.00           H  
HETATM   82  H20 UNL     1       1.446   3.301  -4.238  1.00  0.00           H  
HETATM   83  H21 UNL     1       3.178   2.160  -6.590  1.00  0.00           H  
HETATM   84  H22 UNL     1       2.151  -0.635  -5.717  1.00  0.00           H  
HETATM   85  H23 UNL     1      -0.017  -1.371  -4.679  1.00  0.00           H  
HETATM   86  H24 UNL     1       0.158  -2.026  -1.343  1.00  0.00           H  
HETATM   87  H25 UNL     1      -1.485   2.812  -1.108  1.00  0.00           H  
HETATM   88  H26 UNL     1      -3.648   3.230  -0.545  1.00  0.00           H  
HETATM   89  H27 UNL     1      -5.908   3.697  -0.018  1.00  0.00           H  
HETATM   90  H28 UNL     1      -5.133   2.382   3.347  1.00  0.00           H  
HETATM   91  H29 UNL     1      -2.615   2.107   4.987  1.00  0.00           H  
HETATM   92  H30 UNL     1      -1.053   1.537   2.379  1.00  0.00           H  
HETATM   93  H31 UNL     1      -0.620   3.997   1.156  1.00  0.00           H  
HETATM   94  H32 UNL     1      -0.893   4.485  -1.991  1.00  0.00           H  
HETATM   95  H33 UNL     1       0.504   5.981  -3.403  1.00  0.00           H  
HETATM   96  H34 UNL     1       3.605   6.310  -3.543  1.00  0.00           H  
HETATM   97  H35 UNL     1       3.687   5.686  -0.608  1.00  0.00           H  
HETATM   98  H36 UNL     1       2.349   4.234   0.755  1.00  0.00           H  
HETATM   99  H37 UNL     1       2.649  -2.978   2.587  1.00  0.00           H  
HETATM  100  H38 UNL     1       2.595  -5.222   1.544  1.00  0.00           H  
HETATM  101  H39 UNL     1       4.220  -5.100   2.488  1.00  0.00           H  
HETATM  102  H40 UNL     1       5.383  -2.629   3.202  1.00  0.00           H  
HETATM  103  H41 UNL     1       5.462  -4.831   0.456  1.00  0.00           H  
HETATM  104  H42 UNL     1       7.139  -3.436   2.311  1.00  0.00           H  
CONECT    1    2   63
CONECT    2    3   64   65
CONECT    3    4   61   66
CONECT    4    5
CONECT    5    6   57   67
CONECT    6    7
CONECT    7    8    8   38
CONECT    8    9   68
CONECT    9   10   10   56
CONECT   10   11   39
CONECT   11   12   38   38
CONECT   12   13   30   69
CONECT   13   14   28   28
CONECT   14   15   24   24
CONECT   15   16   16   70
CONECT   16   17   71
CONECT   17   18   18   23
CONECT   18   19   72
CONECT   19   20   20   73
CONECT   20   21   22
CONECT   21   74
CONECT   22   23   23   75
CONECT   23   76
CONECT   24   25   77
CONECT   25   26   27   27
CONECT   26   78
CONECT   27   28   79
CONECT   28   29
CONECT   29   30
CONECT   30   31   80
CONECT   31   32   32   37
CONECT   32   33   81
CONECT   33   34   34   82
CONECT   34   35   36
CONECT   35   83
CONECT   36   37   37   84
CONECT   37   85
CONECT   38   86
CONECT   39   40   48   87
CONECT   40   41   41   47
CONECT   41   42   88
CONECT   42   43   44   44
CONECT   43   89
CONECT   44   45   90
CONECT   45   46   47   47
CONECT   46   91
CONECT   47   92
CONECT   48   49   56   93
CONECT   49   50   50   55
CONECT   50   51   94
CONECT   51   52   52   95
CONECT   52   53   54
CONECT   53   96
CONECT   54   55   55   97
CONECT   55   98
CONECT   57   58   59   99
CONECT   58  100
CONECT   59   60   61  101
CONECT   60  102
CONECT   61   62  103
CONECT   62  104
END

HMDB0040127
     RDKit          3D
Foeniculoside II
104112  0  0  0  0  0  0  0  0999 V2000
    6.9071   -3.5860   -1.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8719   -2.6051   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6297   -2.7158    0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4559   -2.5833   -0.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450   -2.2722    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660   -2.0911    0.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501   -0.9947   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654    0.1802    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347    1.2267    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853    1.1275   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -0.0580   -0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455   -0.2729   -1.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1016   -0.0380   -1.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373   -0.4783   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -1.3868    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8289   -1.8665    1.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2266   -2.7691    2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707   -3.2262    3.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530   -4.0681    4.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476   -4.5066    4.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060   -5.3546    5.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002   -4.0583    3.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191   -3.2015    2.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1374   -0.0515   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7207    0.8014   -1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0364    1.2114   -0.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9800    1.2459   -2.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6786    0.8126   -2.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545    1.1474   -3.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098    0.1585   -3.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776    0.5378   -3.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060    1.8236   -3.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573    2.2565   -4.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477    1.3732   -5.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579    1.7975   -5.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207    0.0679   -5.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3325   -0.3568   -4.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317   -1.0751   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115    2.4076   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192    2.3793    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645    2.8456    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376    2.8679    1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7700    3.3522    0.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3309    2.3939    2.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0887    1.9197    2.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9111    1.4500    4.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0312    1.9116    2.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805    3.3334    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914    4.2422   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209    4.7498   -1.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995    5.5880   -2.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737    5.9357   -2.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020    6.7671   -2.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758    5.4306   -0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957    4.6038   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7798    2.4837    1.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078   -3.4020    1.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602   -4.3367    1.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417   -4.0437    2.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990   -3.4605    3.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5756   -4.0670    1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7734   -4.2604    1.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271   -3.2125   -2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7388   -2.7787    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -1.6141   -0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6522   -1.9046    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6995   -1.3375    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    0.2948    1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759   -1.4457   -1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779   -1.6729    0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8560   -1.5982    1.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9976   -2.9018    3.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0557   -4.4200    5.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353   -6.3613    5.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -4.3752    3.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930   -2.8737    1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7607   -0.3716    0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4526    1.8368   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4110    1.9229   -2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772   -0.6457   -3.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282    2.5233   -3.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462    3.3007   -4.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782    2.1602   -6.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -0.6348   -5.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168   -1.3713   -4.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583   -2.0259   -1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850    2.8118   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478    3.2299   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9079    3.6972   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1332    2.3822    3.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    2.1072    4.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    1.5373    2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202    3.9974    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929    4.4849   -1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038    5.9810   -3.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    6.3103   -3.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874    5.6863   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3492    4.2338    0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490   -2.9785    2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945   -5.2221    1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2197   -5.0997    2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3832   -2.6285    3.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623   -4.8311    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1393   -3.4358    2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₈H₄₂O₁₄

Average Molecular Weight

842.8387

Monoisotopic Molecular Weight

842.257456052

IUPAC Name

2-{[3-(3,5-dihydroxyphenyl)-4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

168010-11-5

SMILES

OCC1OC(OC2=CC(C3C(OC4=C3C(\C=C\C3=CC=C(O)C=C3)=CC(O)=C4)C3=CC=C(O)C=C3)=C3C(C(OC3=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C48H42O14/c49-22-38-43(56)44(57)45(58)48(62-38)59-34-20-35(41-37(21-34)61-46(24-5-11-29(51)12-6-24)40(41)27-16-31(53)18-32(54)17-27)42-39-26(4-1-23-2-9-28(50)10-3-23)15-33(55)19-36(39)60-47(42)25-7-13-30(52)14-8-25/h1-21,38,40,42-58H,22H2/b4-1+

InChI Key

LIMXEMROHIJDBW-DAFODLJHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Stilbene glycoside
1-phenylcoumaran
Phenolic glycoside
Stilbene
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Coumaran
Resorcinol
Styrene
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Monosaccharide
Oxane
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Acetal
Polyol
Alcohol
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040127)

Cellular substructure

Membrane (HMDB: HMDB0040127)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040127)

Source

Exogenous

Food

Food (HMDB: HMDB0040127)

Herb and spice

Herb

Fennel (FooDB: FOOD00082)

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040127)

Not Available

Nutrient (HMDB: HMDB0040127)

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	0.0099 g/L	ALOGPS
logP	4.94	ALOGPS
logP	6.25	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	8.7	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	239.22 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	224.77 m³·mol⁻¹	ChemAxon
Polarizability	85.58 Å³	ChemAxon
Number of Rings	9	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]+	286.639	30932474
DeepCCS	[M-H]-	284.781	30932474
DeepCCS	[M-2H]-	318.813	30932474
DeepCCS	[M+Na]+	292.833	30932474
AllCCS	[M+H]+	284.5	32859911
AllCCS	[M+H-H2O]+	284.4	32859911
AllCCS	[M+NH4]+	284.5	32859911
AllCCS	[M+Na]+	284.6	32859911
AllCCS	[M-H]-	266.8	32859911
AllCCS	[M+Na-2H]-	270.9	32859911
AllCCS	[M+HCOO]-	275.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Foeniculoside II	OCC1OC(OC2=CC(C3C(OC4=C3C(\C=C\C3=CC=C(O)C=C3)=CC(O)=C4)C3=CC=C(O)C=C3)=C3C(C(OC3=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C(O)C(O)C1O	10437.7	Standard polar	33892256
Foeniculoside II	OCC1OC(OC2=CC(C3C(OC4=C3C(\C=C\C3=CC=C(O)C=C3)=CC(O)=C4)C3=CC=C(O)C=C3)=C3C(C(OC3=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C(O)C(O)C1O	6368.7	Standard non polar	33892256
Foeniculoside II	OCC1OC(OC2=CC(C3C(OC4=C3C(\C=C\C3=CC=C(O)C=C3)=CC(O)=C4)C3=CC=C(O)C=C3)=C3C(C(OC3=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C(O)C(O)C1O	8506.5	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside II 10V, Positive-QTOF	splash10-01sl-0300019280-c48240dfc79a9dd3acf2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside II 20V, Positive-QTOF	splash10-01si-0511269020-57e220c33bf6f4d33416	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside II 40V, Positive-QTOF	splash10-0a6s-0404191010-d2b3d28ef0264aee8bba	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside II 10V, Negative-QTOF	splash10-002f-1100005090-258ff752372f8e314d37	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside II 20V, Negative-QTOF	splash10-01t9-1200009030-e4936a6b8ea39045aa55	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside II 40V, Negative-QTOF	splash10-004l-3102029000-06944222fda15401e117	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside II 10V, Negative-QTOF	splash10-004l-0000009060-eef57b6c2999ebc40be2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside II 20V, Negative-QTOF	splash10-01t9-2000029130-da27e7d811e1ed588d0b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside II 40V, Negative-QTOF	splash10-003f-4013097020-ee67dc845c75be7c106b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside II 10V, Positive-QTOF	splash10-0006-0000002190-878399920fa1a4d83301	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside II 20V, Positive-QTOF	splash10-001r-0100059850-2837d9ab048c39da23a2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside II 40V, Positive-QTOF	splash10-05uu-9200053620-75ac3b92610e2b5d72c8	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB019820

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

131752777

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Foeniculoside II (HMDB0040127)

MOL for HMDB0040127 (Foeniculoside II)

3D MOL for HMDB0040127 (Foeniculoside II)

3D SDF for HMDB0040127 (Foeniculoside II)

3D-SDF for HMDB0040127 (Foeniculoside II)

PDB for HMDB0040127 (Foeniculoside II)

3D PDB for HMDB0040127 (Foeniculoside II)

SMILES for HMDB0040127 (Foeniculoside II)

INCHI for HMDB0040127 (Foeniculoside II)

Structure for HMDB0040127 (Foeniculoside II)

3D Structure for HMDB0040127 (Foeniculoside II)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra