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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:08:24 UTC

Update Date

2021-09-26 23:15:29 UTC

HMDB ID

HMDB0258519

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Styraxlignolide A

Description

2-{3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Based on a literature review very few articles have been published on 2-{3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Styraxlignolide a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Styraxlignolide A is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004171522162D          

 45 49  0  0  0  0            999 V2000
   -3.0587   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    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
    2.6378    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0681   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4970    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2115    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2115    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4970   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4970   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    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
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 25 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 23 41  1  0  0  0  0
 41 42  1  0  0  0  0
 18 43  1  0  0  0  0
 43 44  2  0  0  0  0
 13 44  1  0  0  0  0
 44 45  1  0  0  0  0
 11 45  2  0  0  0  0
M  END

HMDB0258519
     RDKit          3D
Styraxlignolide A
 85 89  0  0  0  0  0  0  0  0999 V2000
   13.2308    0.4632    1.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3671   -0.2479    0.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0059    0.0826    0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5201    1.0926    1.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1581    1.4052    1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3077    0.7212    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8741    1.0199    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9402    0.4020   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7269    0.9936    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4413    0.8435   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    1.6426    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141    1.4773   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539    0.4536    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348    0.3347   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754   -0.5721    0.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1775   -0.7282    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3041   -2.0063   -0.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406   -2.3285   -0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1527   -1.4633   -1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3536   -1.5760   -2.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5448   -1.3553   -1.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4284   -2.4419   -1.9977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5671   -2.2607   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8450   -0.8760   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3519   -0.6817    0.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4186    0.2009   -1.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5324    0.6563   -2.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3104   -0.2236   -2.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8247   -0.7287   -3.8397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3428   -2.5553    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6123   -3.0995    0.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1998   -1.4142    1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4494   -0.8337    1.5701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2383   -0.3427    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5756    0.0790    2.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386    2.6026    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243    2.7539    1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892    3.7169    2.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1561    4.5269    2.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579    1.9645    1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2392    1.9247    1.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8099   -0.2857   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1461   -0.6022   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6822   -1.5989   -0.8275 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8982   -2.3651   -1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2878    1.5254    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9014    0.4116    2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2527    0.0352    1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0887   -0.3998   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011    0.1142   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784    1.1177   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5147    2.4656   -0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2668    0.7339    1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773    1.3656   -0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2171   -0.0386   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5030   -3.3643   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024   -1.4286   -2.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1104   -0.3868   -1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4872   -0.9996   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4732   -2.6874   -1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4570   -2.9017   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0720    1.0678   -1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7294   -0.0205   -4.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7400   -3.4490    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8465   -3.3810    1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9389   -1.8479    2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2391   -0.6793    2.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080    3.2220    1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    3.9677    3.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6605    4.9907    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333    5.3718    3.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1223   -0.8199   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4391   -3.2628   -2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5011   -1.7367   -2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0209   -2.7373   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
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 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 11 36  2  0
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  6 42  1  0
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 43  3  1  0
 41  7  1  0
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 34 16  1  0
 28 21  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  5 50  1  0
  8 51  1  0
 10 52  1  0
 12 53  1  0
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 14 57  1  0
 14 58  1  0
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 18 60  1  0
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 30 72  1  0
 31 73  1  0
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 33 75  1  0
 34 76  1  0
 35 77  1  0
 36 78  1  0
 39 79  1  0
 39 80  1  0
 39 81  1  0
 42 82  1  0
 45 83  1  0
 45 84  1  0
 45 85  1  0
M  END


  Mrv1533004171522162D          

 45 49  0  0  0  0            999 V2000
   -3.0587   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    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
    2.6378    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7825    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4970    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2115    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2115    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4970   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4970   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    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
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 25 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 23 41  1  0  0  0  0
 41 42  1  0  0  0  0
 18 43  1  0  0  0  0
 43 44  2  0  0  0  0
 13 44  1  0  0  0  0
 44 45  1  0  0  0  0
 11 45  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258519

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2OC(=CC2=CC(CCCOC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)=C1)C1=CC=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H40O14/c1-38-19-7-6-16(11-21(19)39-2)20-12-17-9-15(10-22(40-3)29(17)44-20)5-4-8-41-31-28(37)26(35)25(34)23(45-31)14-43-30-27(36)24(33)18(32)13-42-30/h6-7,9-12,18,23-28,30-37H,4-5,8,13-14H2,1-3H3

> <INCHI_KEY>
CHYBUERPLWTGCK-UHFFFAOYSA-N

> <FORMULA>
C31H40O14

> <MOLECULAR_WEIGHT>
636.647

> <EXACT_MASS>
636.241805968

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
67.57883252964822

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
0.28112565866666717

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.462148732885368

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.92830732532721

> <JCHEM_PKA_STRONGEST_BASIC>
-2.941219566118408

> <JCHEM_POLAR_SURFACE_AREA>
199.13

> <JCHEM_REFRACTIVITY>
154.3384

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258519
     RDKit          3D
Styraxlignolide A
 85 89  0  0  0  0  0  0  0  0999 V2000
   13.2308    0.4632    1.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3671   -0.2479    0.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0059    0.0826    0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5201    1.0926    1.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1581    1.4052    1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3077    0.7212    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8741    1.0199    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9402    0.4020   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7269    0.9936    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4413    0.8435   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    1.6426    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141    1.4773   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539    0.4536    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9243    2.7539    1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8099   -0.2857   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1461   -0.6022   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6822   -1.5989   -0.8275 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8982   -2.3651   -1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2878    1.5254    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9014    0.4116    2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5030   -3.3643   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024   -1.4286   -2.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1104   -0.3868   -1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4872   -0.9996   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
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 45 85  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -5.710  -2.637   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.940  -1.303   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.400  -1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.630   0.031   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.630  -2.637   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.400  -3.970   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.940  -3.970   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.126  -0.057   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.924   1.777   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.258   2.547   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.591  -2.843   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.925  -2.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.259  -2.843   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.592  -2.073   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.926  -2.843   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      14.260  -2.073   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      15.593  -2.843   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.927  -2.073   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      16.927  -0.533   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      18.261   0.237   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      18.261   1.777   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      19.594   2.547   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.928   1.777   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      22.262   2.547   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      20.928   0.237   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      22.262  -0.533   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      19.594  -0.533   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      19.594  -2.073   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      15.593  -4.383   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      16.927  -5.153   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      14.260  -5.153   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.260  -6.693   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      12.926  -4.383   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      11.592  -5.153   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    6   12   45                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   44                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   43                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   41                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   37                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   28   36                                                  
CONECT   36   35                                                            
CONECT   37   25   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   23   42                                                  
CONECT   42   41                                                            
CONECT   43   18   44                                                       
CONECT   44   43   13   45                                                  
CONECT   45   44   11                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0258519
HETATM    1  C1  UNL     1      13.231   0.463   1.686  1.00  0.00           C  
HETATM    2  O1  UNL     1      12.367  -0.248   0.824  1.00  0.00           O  
HETATM    3  C2  UNL     1      11.006   0.083   0.789  1.00  0.00           C  
HETATM    4  C3  UNL     1      10.520   1.093   1.591  1.00  0.00           C  
HETATM    5  C4  UNL     1       9.158   1.405   1.540  1.00  0.00           C  
HETATM    6  C5  UNL     1       8.308   0.721   0.704  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.874   1.020   0.620  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.940   0.402  -0.186  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.727   0.994   0.054  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.441   0.843  -0.408  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.398   1.643   0.067  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.014   1.477  -0.441  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.254   0.454   0.415  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.135   0.335  -0.174  1.00  0.00           C  
HETATM   15  O2  UNL     1      -1.875  -0.572   0.541  1.00  0.00           O  
HETATM   16  C14 UNL     1      -3.178  -0.728   0.008  1.00  0.00           C  
HETATM   17  O3  UNL     1      -3.304  -2.006  -0.510  1.00  0.00           O  
HETATM   18  C15 UNL     1      -4.641  -2.329  -0.853  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.153  -1.463  -1.917  1.00  0.00           C  
HETATM   20  O4  UNL     1      -6.354  -1.576  -2.468  1.00  0.00           O  
HETATM   21  C17 UNL     1      -7.545  -1.355  -1.926  1.00  0.00           C  
HETATM   22  O5  UNL     1      -8.428  -2.442  -1.998  1.00  0.00           O  
HETATM   23  C18 UNL     1      -9.567  -2.261  -1.266  1.00  0.00           C  
HETATM   24  C19 UNL     1      -9.845  -0.876  -0.790  1.00  0.00           C  
HETATM   25  O6  UNL     1      -9.352  -0.682   0.520  1.00  0.00           O  
HETATM   26  C20 UNL     1      -9.419   0.201  -1.728  1.00  0.00           C  
HETATM   27  O7  UNL     1     -10.532   0.656  -2.438  1.00  0.00           O  
HETATM   28  C21 UNL     1      -8.310  -0.224  -2.651  1.00  0.00           C  
HETATM   29  O8  UNL     1      -8.825  -0.729  -3.840  1.00  0.00           O  
HETATM   30  C22 UNL     1      -5.343  -2.555   0.413  1.00  0.00           C  
HETATM   31  O9  UNL     1      -6.612  -3.100   0.358  1.00  0.00           O  
HETATM   32  C23 UNL     1      -5.200  -1.414   1.366  1.00  0.00           C  
HETATM   33  O10 UNL     1      -6.449  -0.834   1.570  1.00  0.00           O  
HETATM   34  C24 UNL     1      -4.238  -0.343   0.966  1.00  0.00           C  
HETATM   35  O11 UNL     1      -3.576   0.079   2.151  1.00  0.00           O  
HETATM   36  C25 UNL     1       2.639   2.603   1.014  1.00  0.00           C  
HETATM   37  C26 UNL     1       3.924   2.754   1.478  1.00  0.00           C  
HETATM   38  O12 UNL     1       4.189   3.717   2.435  1.00  0.00           O  
HETATM   39  C27 UNL     1       3.156   4.527   2.923  1.00  0.00           C  
HETATM   40  C28 UNL     1       4.958   1.965   1.009  1.00  0.00           C  
HETATM   41  O13 UNL     1       6.239   1.925   1.296  1.00  0.00           O  
HETATM   42  C29 UNL     1       8.810  -0.286  -0.092  1.00  0.00           C  
HETATM   43  C30 UNL     1      10.146  -0.602  -0.050  1.00  0.00           C  
HETATM   44  O14 UNL     1      10.682  -1.599  -0.828  1.00  0.00           O  
HETATM   45  C31 UNL     1       9.898  -2.365  -1.721  1.00  0.00           C  
HETATM   46  H1  UNL     1      13.288   1.525   1.366  1.00  0.00           H  
HETATM   47  H2  UNL     1      12.901   0.412   2.725  1.00  0.00           H  
HETATM   48  H3  UNL     1      14.253   0.035   1.590  1.00  0.00           H  
HETATM   49  H4  UNL     1      11.156   1.653   2.262  1.00  0.00           H  
HETATM   50  H5  UNL     1       8.730   2.189   2.151  1.00  0.00           H  
HETATM   51  H6  UNL     1       6.089  -0.400  -0.889  1.00  0.00           H  
HETATM   52  H7  UNL     1       3.201   0.114  -1.142  1.00  0.00           H  
HETATM   53  H8  UNL     1       1.078   1.118  -1.493  1.00  0.00           H  
HETATM   54  H9  UNL     1       0.515   2.466  -0.374  1.00  0.00           H  
HETATM   55  H10 UNL     1       0.824  -0.510   0.286  1.00  0.00           H  
HETATM   56  H11 UNL     1       0.267   0.734   1.472  1.00  0.00           H  
HETATM   57  H12 UNL     1      -1.577   1.366  -0.135  1.00  0.00           H  
HETATM   58  H13 UNL     1      -0.981   0.024  -1.243  1.00  0.00           H  
HETATM   59  H14 UNL     1      -3.217  -0.039  -0.863  1.00  0.00           H  
HETATM   60  H15 UNL     1      -4.503  -3.364  -1.330  1.00  0.00           H  
HETATM   61  H16 UNL     1      -4.402  -1.429  -2.798  1.00  0.00           H  
HETATM   62  H17 UNL     1      -5.110  -0.387  -1.477  1.00  0.00           H  
HETATM   63  H18 UNL     1      -7.487  -1.000  -0.888  1.00  0.00           H  
HETATM   64  H19 UNL     1     -10.473  -2.687  -1.768  1.00  0.00           H  
HETATM   65  H20 UNL     1      -9.457  -2.902  -0.341  1.00  0.00           H  
HETATM   66  H21 UNL     1     -10.964  -0.793  -0.658  1.00  0.00           H  
HETATM   67  H22 UNL     1      -9.846   0.093   0.886  1.00  0.00           H  
HETATM   68  H23 UNL     1      -9.072   1.068  -1.115  1.00  0.00           H  
HETATM   69  H24 UNL     1     -10.268   1.021  -3.311  1.00  0.00           H  
HETATM   70  H25 UNL     1      -7.554   0.557  -2.851  1.00  0.00           H  
HETATM   71  H26 UNL     1      -8.729  -0.021  -4.527  1.00  0.00           H  
HETATM   72  H27 UNL     1      -4.740  -3.449   0.895  1.00  0.00           H  
HETATM   73  H28 UNL     1      -6.846  -3.381   1.283  1.00  0.00           H  
HETATM   74  H29 UNL     1      -4.939  -1.848   2.374  1.00  0.00           H  
HETATM   75  H30 UNL     1      -6.624  -0.610   2.512  1.00  0.00           H  
HETATM   76  H31 UNL     1      -4.782   0.592   0.650  1.00  0.00           H  
HETATM   77  H32 UNL     1      -3.239  -0.679   2.662  1.00  0.00           H  
HETATM   78  H33 UNL     1       1.808   3.222   1.377  1.00  0.00           H  
HETATM   79  H34 UNL     1       2.426   3.968   3.551  1.00  0.00           H  
HETATM   80  H35 UNL     1       2.660   4.991   2.036  1.00  0.00           H  
HETATM   81  H36 UNL     1       3.533   5.372   3.536  1.00  0.00           H  
HETATM   82  H37 UNL     1       8.122  -0.820  -0.752  1.00  0.00           H  
HETATM   83  H38 UNL     1      10.439  -3.263  -2.053  1.00  0.00           H  
HETATM   84  H39 UNL     1       9.501  -1.737  -2.541  1.00  0.00           H  
HETATM   85  H40 UNL     1       9.021  -2.737  -1.118  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3
CONECT    3    4    4   43
CONECT    4    5   49
CONECT    5    6    6   50
CONECT    6    7   42
CONECT    7    8    8   41
CONECT    8    9   51
CONECT    9   10   10   40
CONECT   10   11   52
CONECT   11   12   36   36
CONECT   12   13   53   54
CONECT   13   14   55   56
CONECT   14   15   57   58
CONECT   15   16
CONECT   16   17   34   59
CONECT   17   18
CONECT   18   19   30   60
CONECT   19   20   61   62
CONECT   20   21
CONECT   21   22   28   63
CONECT   22   23
CONECT   23   24   64   65
CONECT   24   25   26   66
CONECT   25   67
CONECT   26   27   28   68
CONECT   27   69
CONECT   28   29   70
CONECT   29   71
CONECT   30   31   32   72
CONECT   31   73
CONECT   32   33   34   74
CONECT   33   75
CONECT   34   35   76
CONECT   35   77
CONECT   36   37   78
CONECT   37   38   40   40
CONECT   38   39
CONECT   39   79   80   81
CONECT   40   41
CONECT   42   43   43   82
CONECT   43   44
CONECT   44   45
CONECT   45   83   84   85
END

HMDB0258519
     RDKit          3D
Styraxlignolide A
 85 89  0  0  0  0  0  0  0  0999 V2000
   13.2308    0.4632    1.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3671   -0.2479    0.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0059    0.0826    0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5201    1.0926    1.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1581    1.4052    1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3077    0.7212    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8741    1.0199    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9402    0.4020   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7269    0.9936    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4413    0.8435   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    1.6426    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141    1.4773   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539    0.4536    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348    0.3347   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754   -0.5721    0.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1775   -0.7282    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3041   -2.0063   -0.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406   -2.3285   -0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1527   -1.4633   -1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3536   -1.5760   -2.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5448   -1.3553   -1.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4284   -2.4419   -1.9977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5671   -2.2607   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8450   -0.8760   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3519   -0.6817    0.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4186    0.2009   -1.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5324    0.6563   -2.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3104   -0.2236   -2.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8247   -0.7287   -3.8397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3428   -2.5553    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6123   -3.0995    0.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1998   -1.4142    1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4494   -0.8337    1.5701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2383   -0.3427    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5756    0.0790    2.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386    2.6026    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243    2.7539    1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892    3.7169    2.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1561    4.5269    2.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579    1.9645    1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2392    1.9247    1.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8099   -0.2857   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1461   -0.6022   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6822   -1.5989   -0.8275 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8982   -2.3651   -1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2878    1.5254    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9014    0.4116    2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2527    0.0352    1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1557    1.6531    2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7305    2.1894    2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0887   -0.3998   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011    0.1142   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784    1.1177   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8241   -0.5097    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2171   -0.0386   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5030   -3.3643   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024   -1.4286   -2.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1104   -0.3868   -1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4872   -0.9996   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4732   -2.6874   -1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4570   -2.9017   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9642   -0.7934   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8458    0.0932    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0720    1.0678   -1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2682    1.0210   -3.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5540    0.5566   -2.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7294   -0.0205   -4.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7400   -3.4490    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8465   -3.3810    1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9389   -1.8479    2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6239   -0.6098    2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7819    0.5920    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391   -0.6793    2.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080    3.2220    1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    3.9677    3.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6605    4.9907    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333    5.3718    3.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1223   -0.8199   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4391   -3.2628   -2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5011   -1.7367   -2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0209   -2.7373   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₄₀O₁₄

Average Molecular Weight

636.647

Monoisotopic Molecular Weight

636.241805968

IUPAC Name

2-{3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

Traditional Name

2-{3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

COC1=C2OC(=CC2=CC(CCCOC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)=C1)C1=CC=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C31H40O14/c1-38-19-7-6-16(11-21(19)39-2)20-12-17-9-15(10-22(40-3)29(17)44-20)5-4-8-41-31-28(37)26(35)25(34)23(45-31)14-43-30-27(36)24(33)18(32)13-42-30/h6-7,9-12,18,23-28,30-37H,4-5,8,13-14H2,1-3H3

InChI Key

CHYBUERPLWTGCK-UHFFFAOYSA-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
2-phenylbenzofuran
Phenylbenzofuran
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
O-dimethoxybenzene
Dimethoxybenzene
Benzofuran
Methoxybenzene
Anisole
Phenol ether
Phenoxy compound
Alkyl aryl ether
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Heteroaromatic compound
Furan
Secondary alcohol
Ether
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.15	ALOGPS
logP	0.28	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	199.13 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	154.34 m³·mol⁻¹	ChemAxon
Polarizability	67.58 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	244.84	30932474
DeepCCS	[M-H]-	241.873	30932474
DeepCCS	[M-2H]-	275.986	30932474
DeepCCS	[M+Na]+	252.158	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Styraxlignolide A	COC1=C2OC(=CC2=CC(CCCOC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)=C1)C1=CC=C(OC)C(OC)=C1	4628.8	Standard polar	33892256
Styraxlignolide A	COC1=C2OC(=CC2=CC(CCCOC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)=C1)C1=CC=C(OC)C(OC)=C1	5080.3	Standard non polar	33892256
Styraxlignolide A	COC1=C2OC(=CC2=CC(CCCOC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)=C1)C1=CC=C(OC)C(OC)=C1	5561.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Styraxlignolide A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Styraxlignolide A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Styraxlignolide A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Styraxlignolide A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Styraxlignolide A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Styraxlignolide A GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Styraxlignolide A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Styraxlignolide A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Styraxlignolide A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Styraxlignolide A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Styraxlignolide A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Styraxlignolide A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Styraxlignolide A GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Styraxlignolide A GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Styraxlignolide A GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Styraxlignolide A GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Styraxlignolide A GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Styraxlignolide A GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Styraxlignolide A GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Styraxlignolide A GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Styraxlignolide A GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Styraxlignolide A GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Styraxlignolide A GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Styraxlignolide A GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Styraxlignolide A GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

313815

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

353480

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Styraxlignolide A (HMDB0258519)

MOL for HMDB0258519 (Styraxlignolide A)

3D MOL for HMDB0258519 (Styraxlignolide A)

3D SDF for HMDB0258519 (Styraxlignolide A)

3D-SDF for HMDB0258519 (Styraxlignolide A)

PDB for HMDB0258519 (Styraxlignolide A)

3D PDB for HMDB0258519 (Styraxlignolide A)

SMILES for HMDB0258519 (Styraxlignolide A)

INCHI for HMDB0258519 (Styraxlignolide A)

Structure for HMDB0258519 (Styraxlignolide A)

3D Structure for HMDB0258519 (Styraxlignolide A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra