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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:56:47 UTC

Update Date

2021-09-26 23:15:17 UTC

HMDB ID

HMDB0258412

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Specnuezhenide

Description

methyl 3-ethylidene-4-[2-oxo-2-({3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl}methoxy)ethyl]-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. Based on a literature review very few articles have been published on methyl 3-ethylidene-4-[2-oxo-2-({3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl}methoxy)ethyl]-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Specnuezhenide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Specnuezhenide 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

  Mrv1533004171516002D          

 48 51  0  0  0  0            999 V2000
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 21 24  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 36 42  1  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 30 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

HMDB0258412
     RDKit          3D
Specnuezhenide
 90 93  0  0  0  0  0  0  0  0999 V2000
   -3.8298   -2.4634    2.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4034   -1.8805    1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1852   -1.8902    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2293   -0.9850   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8979   -0.3205    0.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4959    1.0510    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8248    1.3407    1.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8400    2.6536    1.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0359    3.4702    0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898    4.8155    1.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2217    3.2194    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2663    4.5063    2.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8699    3.1848    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5334    4.2970   -0.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5776    1.9416   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4893    2.1616   -1.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9529   -2.1103   -1.1925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3871   -3.3493   -1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057   -3.6698   -1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508   -4.9527   -1.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3497   -5.8486   -1.9628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2640   -5.3259   -1.3034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497   -6.5508   -1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2795   -2.5652   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333   -2.9567   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2512   -1.7080    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9228   -0.7013    0.6934 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0884   -1.5440    0.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046   -0.4637    0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -0.8112    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    0.1527    0.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4316    0.0012   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4455    0.2124    0.6256 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2478    1.2930    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0139    1.2627   -0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8880    2.4925   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1460    2.4357   -0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0259    3.4858   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6525    4.6704   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4960    5.7735   -1.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3516    4.7523   -1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4746    3.6629   -1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5063   -1.3094   -0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8698   -1.5176   -1.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340   -2.5192   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170   -3.0197    0.6576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7407   -2.1859    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177   -2.0867    1.8957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6631   -2.7990    3.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979   -3.3597    2.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2788   -1.7042    3.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3316   -1.2306    1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5363   -0.6708   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9929    3.0743    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4296    3.4032   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6777    5.3727    0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8041    2.5106    2.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5358    4.4855    3.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0008    3.2805    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0123    4.1972   -1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5497    1.3182   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9434    1.4521   -2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9707   -4.1733   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8192   -6.5547   -2.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115   -6.9473   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682   -7.2661   -1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444   -1.8602   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794   -3.3196   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164   -3.6698    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    0.4616    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513   -0.2545    1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2263   -0.8923   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4998    0.8358   -1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9561    1.3301    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6835    2.2644    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3188    1.3299   -1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057    0.4002   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5314    1.5169    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0353    3.4241   -0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4557    6.4258   -0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0456    5.6713   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4911    3.7790   -1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9653   -1.2397   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0130   -1.3625   -2.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763   -3.3208   -0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9053   -3.9683    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047   -2.9728    0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1799   -2.9668    2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 19 24  1  0
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 25 26  1  0
 26 27  2  0
 26 28  1  0
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 31 32  1  0
 32 33  1  0
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 34 35  1  0
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 24  3  1  0
 47 30  1  0
 15  6  1  0
 42 36  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  4 53  1  0
  6 54  1  0
  8 55  1  0
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 41 83  1  0
 42 84  1  0
 43 85  1  0
 44 86  1  0
 45 87  1  0
 46 88  1  0
 47 89  1  0
 48 90  1  0
M  END

  Mrv1533004171516002D          

 48 51  0  0  0  0            999 V2000
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 21 24  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 36 42  1  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 30 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258412

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC1OC(OCCC2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H42O17/c1-3-16-17(18(28(41)42-2)12-45-29(16)48-31-27(40)24(37)22(35)19(11-32)46-31)10-21(34)44-13-20-23(36)25(38)26(39)30(47-20)43-9-8-14-4-6-15(33)7-5-14/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3

> <INCHI_KEY>
STKUCSFEBXPTAY-UHFFFAOYSA-N

> <FORMULA>
C31H42O17

> <MOLECULAR_WEIGHT>
686.66

> <EXACT_MASS>
686.242199892

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
68.01396234023875

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-ethylidene-4-[2-oxo-2-({3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl}methoxy)ethyl]-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-1.3559945683333368

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.914442704751

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.193796877130323

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849052288235

> <JCHEM_POLAR_SURFACE_AREA>
260.59

> <JCHEM_REFRACTIVITY>
158.65059999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 5-ethylidene-4-[2-oxo-2-({3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl}methoxy)ethyl]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258412
     RDKit          3D
Specnuezhenide
 90 93  0  0  0  0  0  0  0  0999 V2000
   -3.8298   -2.4634    2.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4034   -1.8805    1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1852   -1.8902    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2293   -0.9850   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8979   -0.3205    0.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4959    1.0510    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8248    1.3407    1.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8400    2.6536    1.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0359    3.4702    0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898    4.8155    1.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2217    3.2194    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2663    4.5063    2.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8699    3.1848    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5334    4.2970   -0.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5776    1.9416   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4893    2.1616   -1.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9529   -2.1103   -1.1925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3871   -3.3493   -1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057   -3.6698   -1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508   -4.9527   -1.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3497   -5.8486   -1.9628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2640   -5.3259   -1.3034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497   -6.5508   -1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2795   -2.5652   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333   -2.9567   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2512   -1.7080    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9228   -0.7013    0.6934 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0884   -1.5440    0.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046   -0.4637    0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -0.8112    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    0.1527    0.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4316    0.0012   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4455    0.2124    0.6256 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2478    1.2930    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0139    1.2627   -0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8880    2.4925   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1460    2.4357   -0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0259    3.4858   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6525    4.6704   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4960    5.7735   -1.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3516    4.7523   -1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4746    3.6629   -1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5063   -1.3094   -0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8698   -1.5176   -1.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340   -2.5192   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170   -3.0197    0.6576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7407   -2.1859    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177   -2.0867    1.8957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6631   -2.7990    3.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979   -3.3597    2.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2788   -1.7042    3.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3316   -1.2306    1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5363   -0.6708   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6988    1.0815   -0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3467    2.8169    2.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9929    3.0743    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4296    3.4032   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6777    5.3727    0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8041    2.5106    2.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5358    4.4855    3.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0008    3.2805    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0123    4.1972   -1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5497    1.3182   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9434    1.4521   -2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9707   -4.1733   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8192   -6.5547   -2.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115   -6.9473   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682   -7.2661   -1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444   -1.8602   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794   -3.3196   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164   -3.6698    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    0.4616    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513   -0.2545    1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2263   -0.8923   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4998    0.8358   -1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9561    1.3301    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6835    2.2644    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3188    1.3299   -1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057    0.4002   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5314    1.5169    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0353    3.4241   -0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4557    6.4258   -0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0456    5.6713   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4911    3.7790   -1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9653   -1.2397   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0130   -1.3625   -2.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763   -3.3208   -0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9053   -3.9683    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047   -2.9728    0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1799   -2.9668    2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
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 39 40  1  0
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 41 42  2  0
 32 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 24  3  1  0
 47 30  1  0
 15  6  1  0
 42 36  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  4 53  1  0
  6 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 11 59  1  0
 12 60  1  0
 13 61  1  0
 14 62  1  0
 15 63  1  0
 16 64  1  0
 18 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 32 75  1  0
 34 76  1  0
 34 77  1  0
 35 78  1  0
 35 79  1  0
 37 80  1  0
 38 81  1  0
 40 82  1  0
 41 83  1  0
 42 84  1  0
 43 85  1  0
 44 86  1  0
 45 87  1  0
 46 88  1  0
 47 89  1  0
 48 90  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       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.002 -18.480   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.669 -18.480   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      14.670 -19.250   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.337 -21.560   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.669 -23.100   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.002 -21.560   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   10   20                                                  
CONECT   20   19                                                            
CONECT   21    8   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21    5   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   47                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   43                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   36                                                       
CONECT   43   32   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   30   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

COMPND    HMDB0258412
HETATM    1  C1  UNL     1      -3.830  -2.463   2.709  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.403  -1.880   1.519  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.185  -1.890   0.265  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.229  -0.985  -0.663  1.00  0.00           C  
HETATM    5  O1  UNL     1      -5.898  -0.320   0.288  1.00  0.00           O  
HETATM    6  C5  UNL     1      -5.496   1.051   0.353  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.825   1.341   1.485  1.00  0.00           O  
HETATM    8  C6  UNL     1      -4.840   2.654   1.877  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.036   3.470   0.885  1.00  0.00           C  
HETATM   10  O3  UNL     1      -3.990   4.816   1.210  1.00  0.00           O  
HETATM   11  C8  UNL     1      -6.222   3.219   1.955  1.00  0.00           C  
HETATM   12  O4  UNL     1      -6.266   4.506   2.487  1.00  0.00           O  
HETATM   13  C9  UNL     1      -6.870   3.185   0.603  1.00  0.00           C  
HETATM   14  O5  UNL     1      -6.533   4.297  -0.171  1.00  0.00           O  
HETATM   15  C10 UNL     1      -6.578   1.942  -0.126  1.00  0.00           C  
HETATM   16  O6  UNL     1      -6.489   2.162  -1.523  1.00  0.00           O  
HETATM   17  O7  UNL     1      -5.953  -2.110  -1.193  1.00  0.00           O  
HETATM   18  C11 UNL     1      -5.387  -3.349  -1.444  1.00  0.00           C  
HETATM   19  C12 UNL     1      -4.106  -3.670  -1.229  1.00  0.00           C  
HETATM   20  C13 UNL     1      -3.551  -4.953  -1.494  1.00  0.00           C  
HETATM   21  O8  UNL     1      -4.350  -5.849  -1.963  1.00  0.00           O  
HETATM   22  O9  UNL     1      -2.264  -5.326  -1.303  1.00  0.00           O  
HETATM   23  C14 UNL     1      -1.650  -6.551  -1.537  1.00  0.00           C  
HETATM   24  C15 UNL     1      -3.279  -2.565  -0.651  1.00  0.00           C  
HETATM   25  C16 UNL     1      -1.933  -2.957  -0.164  1.00  0.00           C  
HETATM   26  C17 UNL     1      -1.251  -1.708   0.258  1.00  0.00           C  
HETATM   27  O10 UNL     1      -1.923  -0.701   0.693  1.00  0.00           O  
HETATM   28  O11 UNL     1       0.088  -1.544   0.204  1.00  0.00           O  
HETATM   29  C18 UNL     1       0.905  -0.464   0.543  1.00  0.00           C  
HETATM   30  C19 UNL     1       2.294  -0.811   0.106  1.00  0.00           C  
HETATM   31  O12 UNL     1       3.199   0.153   0.394  1.00  0.00           O  
HETATM   32  C20 UNL     1       4.432   0.001  -0.268  1.00  0.00           C  
HETATM   33  O13 UNL     1       5.446   0.212   0.626  1.00  0.00           O  
HETATM   34  C21 UNL     1       6.248   1.293   0.444  1.00  0.00           C  
HETATM   35  C22 UNL     1       7.014   1.263  -0.828  1.00  0.00           C  
HETATM   36  C23 UNL     1       7.888   2.493  -0.927  1.00  0.00           C  
HETATM   37  C24 UNL     1       9.146   2.436  -0.425  1.00  0.00           C  
HETATM   38  C25 UNL     1      10.026   3.486  -0.457  1.00  0.00           C  
HETATM   39  C26 UNL     1       9.652   4.670  -1.019  1.00  0.00           C  
HETATM   40  O14 UNL     1      10.496   5.773  -1.087  1.00  0.00           O  
HETATM   41  C27 UNL     1       8.352   4.752  -1.547  1.00  0.00           C  
HETATM   42  C28 UNL     1       7.475   3.663  -1.498  1.00  0.00           C  
HETATM   43  C29 UNL     1       4.506  -1.309  -0.965  1.00  0.00           C  
HETATM   44  O15 UNL     1       5.870  -1.518  -1.327  1.00  0.00           O  
HETATM   45  C30 UNL     1       4.034  -2.519  -0.186  1.00  0.00           C  
HETATM   46  O16 UNL     1       5.017  -3.020   0.658  1.00  0.00           O  
HETATM   47  C31 UNL     1       2.741  -2.186   0.560  1.00  0.00           C  
HETATM   48  O17 UNL     1       3.118  -2.087   1.896  1.00  0.00           O  
HETATM   49  H1  UNL     1      -4.663  -2.799   3.404  1.00  0.00           H  
HETATM   50  H2  UNL     1      -3.198  -3.360   2.607  1.00  0.00           H  
HETATM   51  H3  UNL     1      -3.279  -1.704   3.343  1.00  0.00           H  
HETATM   52  H4  UNL     1      -5.332  -1.231   1.810  1.00  0.00           H  
HETATM   53  H5  UNL     1      -4.536  -0.671  -1.316  1.00  0.00           H  
HETATM   54  H6  UNL     1      -4.699   1.082  -0.481  1.00  0.00           H  
HETATM   55  H7  UNL     1      -4.347   2.817   2.874  1.00  0.00           H  
HETATM   56  H8  UNL     1      -2.993   3.074   0.798  1.00  0.00           H  
HETATM   57  H9  UNL     1      -4.430   3.403  -0.160  1.00  0.00           H  
HETATM   58  H10 UNL     1      -3.678   5.373   0.433  1.00  0.00           H  
HETATM   59  H11 UNL     1      -6.804   2.511   2.626  1.00  0.00           H  
HETATM   60  H12 UNL     1      -6.536   4.485   3.442  1.00  0.00           H  
HETATM   61  H13 UNL     1      -8.001   3.280   0.754  1.00  0.00           H  
HETATM   62  H14 UNL     1      -7.012   4.197  -1.049  1.00  0.00           H  
HETATM   63  H15 UNL     1      -7.550   1.318  -0.060  1.00  0.00           H  
HETATM   64  H16 UNL     1      -6.943   1.452  -2.036  1.00  0.00           H  
HETATM   65  H17 UNL     1      -5.971  -4.173  -1.850  1.00  0.00           H  
HETATM   66  H18 UNL     1      -0.819  -6.555  -2.261  1.00  0.00           H  
HETATM   67  H19 UNL     1      -1.311  -6.947  -0.535  1.00  0.00           H  
HETATM   68  H20 UNL     1      -2.468  -7.266  -1.841  1.00  0.00           H  
HETATM   69  H21 UNL     1      -3.144  -1.860  -1.565  1.00  0.00           H  
HETATM   70  H22 UNL     1      -1.279  -3.320  -1.029  1.00  0.00           H  
HETATM   71  H23 UNL     1      -1.916  -3.670   0.655  1.00  0.00           H  
HETATM   72  H24 UNL     1       0.555   0.462   0.033  1.00  0.00           H  
HETATM   73  H25 UNL     1       0.951  -0.255   1.640  1.00  0.00           H  
HETATM   74  H26 UNL     1       2.226  -0.892  -1.045  1.00  0.00           H  
HETATM   75  H27 UNL     1       4.500   0.836  -1.051  1.00  0.00           H  
HETATM   76  H28 UNL     1       6.956   1.330   1.313  1.00  0.00           H  
HETATM   77  H29 UNL     1       5.683   2.264   0.474  1.00  0.00           H  
HETATM   78  H30 UNL     1       6.319   1.330  -1.682  1.00  0.00           H  
HETATM   79  H31 UNL     1       7.706   0.400  -0.924  1.00  0.00           H  
HETATM   80  H32 UNL     1       9.531   1.517   0.052  1.00  0.00           H  
HETATM   81  H33 UNL     1      11.035   3.424  -0.053  1.00  0.00           H  
HETATM   82  H34 UNL     1      10.456   6.426  -0.286  1.00  0.00           H  
HETATM   83  H35 UNL     1       8.046   5.671  -1.976  1.00  0.00           H  
HETATM   84  H36 UNL     1       6.491   3.779  -1.917  1.00  0.00           H  
HETATM   85  H37 UNL     1       3.965  -1.240  -1.956  1.00  0.00           H  
HETATM   86  H38 UNL     1       6.013  -1.362  -2.297  1.00  0.00           H  
HETATM   87  H39 UNL     1       3.776  -3.321  -0.908  1.00  0.00           H  
HETATM   88  H40 UNL     1       4.905  -3.968   0.818  1.00  0.00           H  
HETATM   89  H41 UNL     1       2.005  -2.973   0.422  1.00  0.00           H  
HETATM   90  H42 UNL     1       3.180  -2.967   2.338  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3    3   52
CONECT    3    4   24
CONECT    4    5   17   53
CONECT    5    6
CONECT    6    7   15   54
CONECT    7    8
CONECT    8    9   11   55
CONECT    9   10   56   57
CONECT   10   58
CONECT   11   12   13   59
CONECT   12   60
CONECT   13   14   15   61
CONECT   14   62
CONECT   15   16   63
CONECT   16   64
CONECT   17   18
CONECT   18   19   19   65
CONECT   19   20   24
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   66   67   68
CONECT   24   25   69
CONECT   25   26   70   71
CONECT   26   27   27   28
CONECT   28   29
CONECT   29   30   72   73
CONECT   30   31   47   74
CONECT   31   32
CONECT   32   33   43   75
CONECT   33   34
CONECT   34   35   76   77
CONECT   35   36   78   79
CONECT   36   37   37   42
CONECT   37   38   80
CONECT   38   39   39   81
CONECT   39   40   41
CONECT   40   82
CONECT   41   42   42   83
CONECT   42   84
CONECT   43   44   45   85
CONECT   44   86
CONECT   45   46   47   87
CONECT   46   88
CONECT   47   48   89
CONECT   48   90
END

HMDB0258412
     RDKit          3D
Specnuezhenide
 90 93  0  0  0  0  0  0  0  0999 V2000
   -3.8298   -2.4634    2.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4034   -1.8805    1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1852   -1.8902    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2293   -0.9850   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8979   -0.3205    0.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4959    1.0510    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8248    1.3407    1.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8400    2.6536    1.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0359    3.4702    0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898    4.8155    1.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2217    3.2194    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2663    4.5063    2.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8699    3.1848    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5334    4.2970   -0.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5776    1.9416   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4893    2.1616   -1.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9529   -2.1103   -1.1925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3871   -3.3493   -1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057   -3.6698   -1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508   -4.9527   -1.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3497   -5.8486   -1.9628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2640   -5.3259   -1.3034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497   -6.5508   -1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2795   -2.5652   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333   -2.9567   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2512   -1.7080    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9228   -0.7013    0.6934 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0884   -1.5440    0.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046   -0.4637    0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -0.8112    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    0.1527    0.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4316    0.0012   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4455    0.2124    0.6256 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2478    1.2930    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0139    1.2627   -0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8880    2.4925   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1460    2.4357   -0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0259    3.4858   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6525    4.6704   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4960    5.7735   -1.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3516    4.7523   -1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4746    3.6629   -1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5063   -1.3094   -0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8698   -1.5176   -1.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340   -2.5192   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170   -3.0197    0.6576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7407   -2.1859    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177   -2.0867    1.8957 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2788   -1.7042    3.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3316   -1.2306    1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5363   -0.6708   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9929    3.0743    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6777    5.3727    0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8041    2.5106    2.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5358    4.4855    3.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0008    3.2805    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0123    4.1972   -1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5497    1.3182   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9434    1.4521   -2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9707   -4.1733   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8192   -6.5547   -2.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115   -6.9473   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682   -7.2661   -1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444   -1.8602   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794   -3.3196   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164   -3.6698    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    0.4616    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513   -0.2545    1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2263   -0.8923   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4998    0.8358   -1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9561    1.3301    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6835    2.2644    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3188    1.3299   -1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057    0.4002   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5314    1.5169    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0353    3.4241   -0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4557    6.4258   -0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0456    5.6713   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4911    3.7790   -1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9653   -1.2397   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0130   -1.3625   -2.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763   -3.3208   -0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9053   -3.9683    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047   -2.9728    0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1799   -2.9668    2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 3-ethylidene-4-[2-oxo-2-({3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl}methoxy)ethyl]-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid	Generator
Specnuezhenide	MeSH

Chemical Formula

C₃₁H₄₂O₁₇

Average Molecular Weight

686.66

Monoisotopic Molecular Weight

686.242199892

IUPAC Name

methyl 3-ethylidene-4-[2-oxo-2-({3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl}methoxy)ethyl]-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

Traditional Name

methyl 5-ethylidene-4-[2-oxo-2-({3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl}methoxy)ethyl]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC1OC(OCCC2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C31H42O17/c1-3-16-17(18(28(41)42-2)12-45-29(16)48-31-27(40)24(37)22(35)19(11-32)46-31)10-21(34)44-13-20-23(36)25(38)26(39)30(47-20)43-9-8-14-4-6-15(33)7-5-14/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3

InChI Key

STKUCSFEBXPTAY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Saccharolipid
Terpene glycoside
Glycosyl compound
Secoiridoid-skeleton
O-glycosyl compound
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Tyrosol derivative
1-hydroxy-2-unsubstituted benzenoid
Phenol
Sugar acid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Benzenoid
Methyl ester
Enoate ester
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organic oxygen compound
Alcohol
Organic oxide
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.55	ALOGPS
logP	-1.4	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	10.19	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	260.59 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	158.65 m³·mol⁻¹	ChemAxon
Polarizability	68.01 Å³	ChemAxon
Number of Rings	4	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]+	240.87	30932474
DeepCCS	[M-H]-	238.542	30932474
DeepCCS	[M-2H]-	271.782	30932474
DeepCCS	[M+Na]+	246.737	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Specnuezhenide	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC1OC(OCCC2=CC=C(O)C=C2)C(O)C(O)C1O	5114.9	Standard polar	33892256
Specnuezhenide	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC1OC(OCCC2=CC=C(O)C=C2)C(O)C(O)C1O	4656.9	Standard non polar	33892256
Specnuezhenide	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC1OC(OCCC2=CC=C(O)C=C2)C(O)C(O)C1O	5442.9	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 - Specnuezhenide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Specnuezhenide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Specnuezhenide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Specnuezhenide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Specnuezhenide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Specnuezhenide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Specnuezhenide GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Specnuezhenide GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Specnuezhenide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Specnuezhenide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Specnuezhenide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Specnuezhenide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Specnuezhenide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Specnuezhenide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Specnuezhenide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Specnuezhenide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Specnuezhenide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Specnuezhenide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Specnuezhenide GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Specnuezhenide GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Specnuezhenide GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Specnuezhenide GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Specnuezhenide GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Specnuezhenide GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Specnuezhenide GC-MS (TMS_2_17) - 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

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

72987608

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 Specnuezhenide (HMDB0258412)

MOL for HMDB0258412 (Specnuezhenide)

3D MOL for HMDB0258412 (Specnuezhenide)

3D SDF for HMDB0258412 (Specnuezhenide)

3D-SDF for HMDB0258412 (Specnuezhenide)

PDB for HMDB0258412 (Specnuezhenide)

3D PDB for HMDB0258412 (Specnuezhenide)

SMILES for HMDB0258412 (Specnuezhenide)

INCHI for HMDB0258412 (Specnuezhenide)

Structure for HMDB0258412 (Specnuezhenide)

3D Structure for HMDB0258412 (Specnuezhenide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra