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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:14:28 UTC

Update Date

2022-03-07 02:56:41 UTC

HMDB ID

HMDB0040669

Secondary Accession Numbers

HMDB40669

Metabolite Identification

Common Name

(+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside]

Description

(+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside] belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds (+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside] has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make (+)-pinoresinol 4-O-[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside].

Structure

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


  Mrv0541 05061312022D          

 59 65  0  0  0  0            999 V2000
    5.2175   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092    3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -3.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278    8.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    4.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    6.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047    2.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556   -2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792    8.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0297    3.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312    9.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    2.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059    5.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382    9.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608    4.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6931    8.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256    2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    3.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411    7.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707    3.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828    9.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3268    4.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585   -4.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763   10.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916    2.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    6.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902    9.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9876    1.2956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678    4.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    8.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736    1.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626   -2.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543    2.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    6.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    3.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3341    7.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227    3.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469    4.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637    3.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
 14  3  1  0  0  0  0
 14  7  2  0  0  0  0
 15  4  1  0  0  0  0
 15  8  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18  5  1  0  0  0  0
 19  6  1  0  0  0  0
 20  7  1  0  0  0  0
 20 18  2  0  0  0  0
 21  8  1  0  0  0  0
 21 19  2  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 13  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 14  1  0  0  0  0
 33 16  1  0  0  0  0
 34 15  1  0  0  0  0
 34 17  1  0  0  0  0
 35 30  1  0  0  0  0
 36 31  1  0  0  0  0
 37 32  1  0  0  0  0
 38 35  1  0  0  0  0
 39  9  1  0  0  0  0
 40 10  1  0  0  0  0
 41 18  1  0  0  0  0
 42 25  1  0  0  0  0
 43 26  1  0  0  0  0
 44 27  1  0  0  0  0
 45 28  1  0  0  0  0
 46 29  1  0  0  0  0
 47 30  1  0  0  0  0
 48 31  1  0  0  0  0
 49 32  1  0  0  0  0
 50  1  1  0  0  0  0
 50 20  1  0  0  0  0
 51  2  1  0  0  0  0
 51 21  1  0  0  0  0
 52 12  1  0  0  0  0
 52 33  1  0  0  0  0
 53 11  1  0  0  0  0
 53 34  1  0  0  0  0
 54 13  1  0  0  0  0
 54 36  1  0  0  0  0
 55 19  1  0  0  0  0
 55 38  1  0  0  0  0
 56 22  1  0  0  0  0
 56 36  1  0  0  0  0
 57 23  1  0  0  0  0
 57 37  1  0  0  0  0
 58 24  1  0  0  0  0
 58 38  1  0  0  0  0
 59 35  1  0  0  0  0
 59 37  1  0  0  0  0
M  END

HMDB0040669
     RDKit          3D
(+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->...
111117  0  0  0  0  0  0  0  0999 V2000
   10.3538    1.7604   -5.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9904    1.4971   -3.8155 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2303    1.1075   -2.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8688    0.9892   -2.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1450    0.5808   -1.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6985    0.4946   -1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2535    1.6972   -2.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9429    1.8563   -2.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822    0.7308   -1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    1.2953    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945    0.7140    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -0.3812    1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490   -0.9551    1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451   -0.4295    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1057   -1.0331    1.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321   -0.9400    1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0806   -0.8093    2.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3742   -0.2880    2.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3141    1.2266    2.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5785    1.7134    1.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5818    3.1070    1.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8056    3.4423    0.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9881    4.8297    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0425    5.1779   -1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2186    6.5508   -1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3372    5.2123    0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2745    5.4454   -0.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8029    4.1189    1.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3554    3.1102    1.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6140    3.6641    2.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1062    2.7641    3.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141   -0.8531    0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8560   -0.1007   -0.2356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4948   -2.2586    0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6236   -2.9036    1.9392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992   -2.1590    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458   -3.3325    0.6857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118   -3.8923   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768   -4.0631   -0.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2166   -4.9123    0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622   -4.9877    1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8945   -5.5022    0.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   -6.2951    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -7.1561    0.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254   -6.3835   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115   -6.5802   -1.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3930   -5.1912   -0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771   -5.1377   -2.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930    0.6801    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9425    1.2550   -0.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586    1.9365   -1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697    1.2321   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6810    1.1784    1.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    0.8507    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8178    0.1764   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8410    0.3354   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2296    0.4408   -0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8916    0.8403   -1.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2535    0.9683   -1.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7646    0.8849   -5.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1112    2.0550   -5.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6555    2.6089   -4.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3299    1.1883   -3.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4602   -0.3100   -2.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504    1.8326   -3.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260    2.8384   -1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022    0.0093   -1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884    2.3908   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3341   -0.8202    1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635   -1.8281    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7198   -0.0232    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796   -0.5723    3.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505    1.6209    3.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5546    1.6187    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5536    3.4874    2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1456    5.3849    0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1501    4.8153   -1.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9244    4.6673   -1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1354    6.7842   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1879    6.1445    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0606    4.8750    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5670    4.6051    2.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7638    2.3948    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2739    4.5703    3.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9804    1.8055    3.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1198   -0.8907    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6599   -0.2103   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0180   -2.8097   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8842   -3.5624    2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865   -1.9362   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8637   -3.1692   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7785   -4.4487    1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4544   -5.6714    2.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -3.9820    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491   -4.9535   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061312022D          

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M  END
> <DATABASE_ID>
HMDB0040669

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1OCC2C1COC2C1=CC(OC)=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H52O21/c1-50-20-7-14(3-5-18(20)41)33-16-11-53-34(17(16)12-52-33)15-4-6-19(21(8-15)51-2)55-38-35(59-37-32(49)29(46)26(43)23(10-40)57-37)30(47)27(44)24(58-38)13-54-36-31(48)28(45)25(42)22(9-39)56-36/h3-8,16-17,22-49H,9-13H2,1-2H3

> <INCHI_KEY>
VICAQHYHEATZHF-UHFFFAOYSA-N

> <FORMULA>
C38H52O21

> <MOLECULAR_WEIGHT>
844.8069

> <EXACT_MASS>
844.300108726

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
84.5287109303541

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3,4-dihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-3.531979837333333

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.878162888270433

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.90605702327461

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595763173

> <JCHEM_POLAR_SURFACE_AREA>
314.83000000000004

> <JCHEM_REFRACTIVITY>
192.07120000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3,4-dihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040669
     RDKit          3D
(+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->...
111117  0  0  0  0  0  0  0  0999 V2000
   10.3538    1.7604   -5.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7115   -6.5802   -1.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3930   -5.1912   -0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771   -5.1377   -2.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9425    1.2550   -0.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6810    1.1784    1.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2296    0.4408   -0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8916    0.8403   -1.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2535    0.9683   -1.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1112    2.0550   -5.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7260    2.8384   -1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022    0.0093   -1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884    2.3908   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3341   -0.8202    1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635   -1.8281    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7198   -0.0232    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796   -0.5723    3.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505    1.6209    3.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5546    1.6187    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5536    3.4874    2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1456    5.3849    0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9244    4.6673   -1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1354    6.7842   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1879    6.1445    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0606    4.8750    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5670    4.6051    2.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7638    2.3948    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2739    4.5703    3.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9804    1.8055    3.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1198   -0.8907    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6599   -0.2103   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0180   -2.8097   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8842   -3.5624    2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865   -1.9362   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8637   -3.1692   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7785   -4.4487    1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4544   -5.6714    2.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -3.9820    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491   -4.9535   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966   -6.6362    1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663   -7.9364   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262   -7.2711   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6785   -5.7374   -2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3043   -5.2905   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662   -6.0231   -2.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393    2.6654   -0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632    2.6028   -1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6567    1.3436   -1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814    2.0955   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3780    0.0740    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5705    1.7601    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323   -0.9474   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3576    0.0077    0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6899    0.2257    0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8802    1.2379   -2.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.739  -6.756   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.071   5.804   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.745  -4.331   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.924   3.379   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.220  -5.795   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.449   4.844   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.281  -3.507   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.388   2.555   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.359  16.561   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.553   7.637   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.370  -1.722   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.299   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.575  11.847   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.775  -3.186   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.894   2.235   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.835  -1.246   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.835   0.294   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.727  -6.116   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.942   5.164   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.757  -4.971   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.088   4.019   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.148  16.241   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.522   6.492   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.051  10.382   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.178  17.385   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.998   5.028   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.558  10.062   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.685  17.065   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.968   3.883   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.033   8.597   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.160  15.600   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.461   4.203   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.299  -1.722   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.003   7.453   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.130  14.456   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.985   5.668   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.497   7.773   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.835  18.025   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.077   9.101   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       7.203  -7.580   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.702  18.850   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.504   4.707   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.588  11.206   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.715  18.209   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       7.444   2.418   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       5.540   8.277   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       4.667  15.280   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       4.431   3.059   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       9.264  -5.291   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -1.595   4.340   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       6.204  -0.476   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       1.465  -0.476   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       2.606  12.991   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.466   6.629   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       0.624  14.776   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       6.016   6.812   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       1.021   9.238   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       3.479   5.988   0.000  0.00  0.00           O+0
CONECT    1   50                                                            
CONECT    2   51                                                            
CONECT    3    5   14                                                       
CONECT    4    6   15                                                       
CONECT    5    3   18                                                       
CONECT    6    4   19                                                       
CONECT    7   14   20                                                       
CONECT    8   15   21                                                       
CONECT    9   22   39                                                       
CONECT   10   23   40                                                       
CONECT   11   16   53                                                       
CONECT   12   17   52                                                       
CONECT   13   24   54                                                       
CONECT   14    3    7   33                                                  
CONECT   15    4    8   34                                                  
CONECT   16   11   17   33                                                  
CONECT   17   12   16   34                                                  
CONECT   18    5   20   41                                                  
CONECT   19    6   21   55                                                  
CONECT   20    7   18   50                                                  
CONECT   21    8   19   51                                                  
CONECT   22    9   25   56                                                  
CONECT   23   10   26   57                                                  
CONECT   24   13   27   58                                                  
CONECT   25   22   28   42                                                  
CONECT   26   23   29   43                                                  
CONECT   27   24   30   44                                                  
CONECT   28   25   31   45                                                  
CONECT   29   26   32   46                                                  
CONECT   30   27   35   47                                                  
CONECT   31   28   36   48                                                  
CONECT   32   29   37   49                                                  
CONECT   33   14   16   52                                                  
CONECT   34   15   17   53                                                  
CONECT   35   30   38   59                                                  
CONECT   36   31   54   56                                                  
CONECT   37   32   57   59                                                  
CONECT   38   35   55   58                                                  
CONECT   39    9                                                            
CONECT   40   10                                                            
CONECT   41   18                                                            
CONECT   42   25                                                            
CONECT   43   26                                                            
CONECT   44   27                                                            
CONECT   45   28                                                            
CONECT   46   29                                                            
CONECT   47   30                                                            
CONECT   48   31                                                            
CONECT   49   32                                                            
CONECT   50    1   20                                                       
CONECT   51    2   21                                                       
CONECT   52   12   33                                                       
CONECT   53   11   34                                                       
CONECT   54   13   36                                                       
CONECT   55   19   38                                                       
CONECT   56   22   36                                                       
CONECT   57   23   37                                                       
CONECT   58   24   38                                                       
CONECT   59   35   37                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  130    0
END

COMPND    HMDB0040669
HETATM    1  C1  UNL     1      10.354   1.760  -5.044  1.00  0.00           C  
HETATM    2  O1  UNL     1      10.990   1.497  -3.816  1.00  0.00           O  
HETATM    3  C2  UNL     1      10.230   1.108  -2.719  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.869   0.989  -2.800  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.145   0.581  -1.631  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.699   0.495  -1.776  1.00  0.00           C  
HETATM    7  O2  UNL     1       6.254   1.697  -2.346  1.00  0.00           O  
HETATM    8  C6  UNL     1       4.943   1.856  -2.067  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.482   0.731  -1.158  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.837   1.295   0.039  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.494   0.714   0.356  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.444  -0.381   1.173  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.249  -0.955   1.478  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.045  -0.430   0.956  1.00  0.00           C  
HETATM   15  O3  UNL     1      -1.106  -1.033   1.289  1.00  0.00           O  
HETATM   16  C13 UNL     1      -2.432  -0.940   1.118  1.00  0.00           C  
HETATM   17  O4  UNL     1      -3.081  -0.809   2.376  1.00  0.00           O  
HETATM   18  C14 UNL     1      -4.374  -0.288   2.135  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.314   1.227   2.109  1.00  0.00           C  
HETATM   20  O5  UNL     1      -5.579   1.713   1.804  1.00  0.00           O  
HETATM   21  C16 UNL     1      -5.582   3.107   1.754  1.00  0.00           C  
HETATM   22  O6  UNL     1      -5.806   3.442   0.399  1.00  0.00           O  
HETATM   23  C17 UNL     1      -5.988   4.830   0.295  1.00  0.00           C  
HETATM   24  C18 UNL     1      -6.043   5.178  -1.167  1.00  0.00           C  
HETATM   25  O7  UNL     1      -6.219   6.551  -1.352  1.00  0.00           O  
HETATM   26  C19 UNL     1      -7.337   5.212   0.906  1.00  0.00           C  
HETATM   27  O8  UNL     1      -8.275   5.445  -0.107  1.00  0.00           O  
HETATM   28  C20 UNL     1      -7.803   4.119   1.841  1.00  0.00           C  
HETATM   29  O9  UNL     1      -8.355   3.110   1.072  1.00  0.00           O  
HETATM   30  C21 UNL     1      -6.614   3.664   2.658  1.00  0.00           C  
HETATM   31  O10 UNL     1      -7.106   2.764   3.604  1.00  0.00           O  
HETATM   32  C22 UNL     1      -5.014  -0.853   0.905  1.00  0.00           C  
HETATM   33  O11 UNL     1      -4.856  -0.101  -0.236  1.00  0.00           O  
HETATM   34  C23 UNL     1      -4.495  -2.259   0.682  1.00  0.00           C  
HETATM   35  O12 UNL     1      -4.624  -2.904   1.939  1.00  0.00           O  
HETATM   36  C24 UNL     1      -2.999  -2.159   0.405  1.00  0.00           C  
HETATM   37  O13 UNL     1      -2.346  -3.333   0.686  1.00  0.00           O  
HETATM   38  C25 UNL     1      -1.712  -3.892  -0.424  1.00  0.00           C  
HETATM   39  O14 UNL     1      -0.377  -4.063  -0.171  1.00  0.00           O  
HETATM   40  C26 UNL     1      -0.217  -4.912   0.934  1.00  0.00           C  
HETATM   41  C27 UNL     1       1.262  -4.988   1.236  1.00  0.00           C  
HETATM   42  O15 UNL     1       1.894  -5.502   0.090  1.00  0.00           O  
HETATM   43  C28 UNL     1      -0.723  -6.295   0.666  1.00  0.00           C  
HETATM   44  O16 UNL     1       0.358  -7.156   0.533  1.00  0.00           O  
HETATM   45  C29 UNL     1      -1.525  -6.383  -0.597  1.00  0.00           C  
HETATM   46  O17 UNL     1      -0.712  -6.580  -1.707  1.00  0.00           O  
HETATM   47  C30 UNL     1      -2.393  -5.191  -0.836  1.00  0.00           C  
HETATM   48  O18 UNL     1      -2.677  -5.138  -2.215  1.00  0.00           O  
HETATM   49  C31 UNL     1       0.093   0.680   0.125  1.00  0.00           C  
HETATM   50  O19 UNL     1      -0.943   1.255  -0.423  1.00  0.00           O  
HETATM   51  C32 UNL     1      -1.859   1.937  -1.037  1.00  0.00           C  
HETATM   52  C33 UNL     1       1.370   1.232  -0.153  1.00  0.00           C  
HETATM   53  O20 UNL     1       4.681   1.178   1.085  1.00  0.00           O  
HETATM   54  C34 UNL     1       5.948   0.851   0.646  1.00  0.00           C  
HETATM   55  C35 UNL     1       5.818   0.176  -0.657  1.00  0.00           C  
HETATM   56  C36 UNL     1       8.841   0.335  -0.525  1.00  0.00           C  
HETATM   57  C37 UNL     1      10.230   0.441  -0.393  1.00  0.00           C  
HETATM   58  C38 UNL     1      10.892   0.840  -1.548  1.00  0.00           C  
HETATM   59  O21 UNL     1      12.254   0.968  -1.503  1.00  0.00           O  
HETATM   60  H1  UNL     1       9.765   0.885  -5.407  1.00  0.00           H  
HETATM   61  H2  UNL     1      11.111   2.055  -5.822  1.00  0.00           H  
HETATM   62  H3  UNL     1       9.655   2.609  -4.943  1.00  0.00           H  
HETATM   63  H4  UNL     1       8.330   1.188  -3.694  1.00  0.00           H  
HETATM   64  H5  UNL     1       6.460  -0.310  -2.588  1.00  0.00           H  
HETATM   65  H6  UNL     1       4.350   1.833  -3.024  1.00  0.00           H  
HETATM   66  H7  UNL     1       4.726   2.838  -1.544  1.00  0.00           H  
HETATM   67  H8  UNL     1       3.902   0.009  -1.742  1.00  0.00           H  
HETATM   68  H9  UNL     1       3.588   2.391  -0.173  1.00  0.00           H  
HETATM   69  H10 UNL     1       3.334  -0.820   1.591  1.00  0.00           H  
HETATM   70  H11 UNL     1       1.164  -1.828   2.139  1.00  0.00           H  
HETATM   71  H12 UNL     1      -2.720  -0.023   0.540  1.00  0.00           H  
HETATM   72  H13 UNL     1      -4.980  -0.572   3.015  1.00  0.00           H  
HETATM   73  H14 UNL     1      -4.050   1.621   3.137  1.00  0.00           H  
HETATM   74  H15 UNL     1      -3.555   1.619   1.412  1.00  0.00           H  
HETATM   75  H16 UNL     1      -4.554   3.487   2.032  1.00  0.00           H  
HETATM   76  H17 UNL     1      -5.146   5.385   0.747  1.00  0.00           H  
HETATM   77  H18 UNL     1      -5.150   4.815  -1.728  1.00  0.00           H  
HETATM   78  H19 UNL     1      -6.924   4.667  -1.597  1.00  0.00           H  
HETATM   79  H20 UNL     1      -7.135   6.784  -1.635  1.00  0.00           H  
HETATM   80  H21 UNL     1      -7.188   6.145   1.477  1.00  0.00           H  
HETATM   81  H22 UNL     1      -9.061   4.875   0.100  1.00  0.00           H  
HETATM   82  H23 UNL     1      -8.567   4.605   2.505  1.00  0.00           H  
HETATM   83  H24 UNL     1      -8.764   2.395   1.593  1.00  0.00           H  
HETATM   84  H25 UNL     1      -6.274   4.570   3.218  1.00  0.00           H  
HETATM   85  H26 UNL     1      -6.980   1.806   3.299  1.00  0.00           H  
HETATM   86  H27 UNL     1      -6.120  -0.891   1.101  1.00  0.00           H  
HETATM   87  H28 UNL     1      -5.660  -0.210  -0.799  1.00  0.00           H  
HETATM   88  H29 UNL     1      -5.018  -2.810  -0.113  1.00  0.00           H  
HETATM   89  H30 UNL     1      -3.884  -3.562   2.057  1.00  0.00           H  
HETATM   90  H31 UNL     1      -2.887  -1.936  -0.672  1.00  0.00           H  
HETATM   91  H32 UNL     1      -1.864  -3.169  -1.249  1.00  0.00           H  
HETATM   92  H33 UNL     1      -0.778  -4.449   1.780  1.00  0.00           H  
HETATM   93  H34 UNL     1       1.454  -5.671   2.094  1.00  0.00           H  
HETATM   94  H35 UNL     1       1.650  -3.982   1.392  1.00  0.00           H  
HETATM   95  H36 UNL     1       1.549  -4.954  -0.676  1.00  0.00           H  
HETATM   96  H37 UNL     1      -1.397  -6.636   1.497  1.00  0.00           H  
HETATM   97  H38 UNL     1       0.166  -7.936  -0.050  1.00  0.00           H  
HETATM   98  H39 UNL     1      -2.226  -7.271  -0.532  1.00  0.00           H  
HETATM   99  H40 UNL     1      -0.679  -5.737  -2.218  1.00  0.00           H  
HETATM  100  H41 UNL     1      -3.304  -5.290  -0.234  1.00  0.00           H  
HETATM  101  H42 UNL     1      -2.966  -6.023  -2.532  1.00  0.00           H  
HETATM  102  H43 UNL     1      -2.439   2.665  -0.389  1.00  0.00           H  
HETATM  103  H44 UNL     1      -1.463   2.603  -1.885  1.00  0.00           H  
HETATM  104  H45 UNL     1      -2.657   1.344  -1.613  1.00  0.00           H  
HETATM  105  H46 UNL     1       1.381   2.096  -0.801  1.00  0.00           H  
HETATM  106  H47 UNL     1       6.378   0.074   1.370  1.00  0.00           H  
HETATM  107  H48 UNL     1       6.570   1.760   0.635  1.00  0.00           H  
HETATM  108  H49 UNL     1       5.732  -0.947  -0.556  1.00  0.00           H  
HETATM  109  H50 UNL     1       8.358   0.008   0.415  1.00  0.00           H  
HETATM  110  H51 UNL     1      10.690   0.226   0.526  1.00  0.00           H  
HETATM  111  H52 UNL     1      12.880   1.238  -2.220  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3
CONECT    3    4    4   58
CONECT    4    5   63
CONECT    5    6   56   56
CONECT    6    7   55   64
CONECT    7    8
CONECT    8    9   65   66
CONECT    9   10   55   67
CONECT   10   11   53   68
CONECT   11   12   12   52
CONECT   12   13   69
CONECT   13   14   14   70
CONECT   14   15   49
CONECT   15   16
CONECT   16   17   36   71
CONECT   17   18
CONECT   18   19   32   72
CONECT   19   20   73   74
CONECT   20   21
CONECT   21   22   30   75
CONECT   22   23
CONECT   23   24   26   76
CONECT   24   25   77   78
CONECT   25   79
CONECT   26   27   28   80
CONECT   27   81
CONECT   28   29   30   82
CONECT   29   83
CONECT   30   31   84
CONECT   31   85
CONECT   32   33   34   86
CONECT   33   87
CONECT   34   35   36   88
CONECT   35   89
CONECT   36   37   90
CONECT   37   38
CONECT   38   39   47   91
CONECT   39   40
CONECT   40   41   43   92
CONECT   41   42   93   94
CONECT   42   95
CONECT   43   44   45   96
CONECT   44   97
CONECT   45   46   47   98
CONECT   46   99
CONECT   47   48  100
CONECT   48  101
CONECT   49   50   52   52
CONECT   50   51
CONECT   51  102  103  104
CONECT   52  105
CONECT   53   54
CONECT   54   55  106  107
CONECT   55  108
CONECT   56   57  109
CONECT   57   58   58  110
CONECT   58   59
CONECT   59  111
END

HMDB0040669
     RDKit          3D
(+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->...
111117  0  0  0  0  0  0  0  0999 V2000
   10.3538    1.7604   -5.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9904    1.4971   -3.8155 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2303    1.1075   -2.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8688    0.9892   -2.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1450    0.5808   -1.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6985    0.4946   -1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2535    1.6972   -2.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9429    1.8563   -2.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822    0.7308   -1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    1.2953    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945    0.7140    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -0.3812    1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490   -0.9551    1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451   -0.4295    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1057   -1.0331    1.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321   -0.9400    1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0806   -0.8093    2.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3742   -0.2880    2.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3141    1.2266    2.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5785    1.7134    1.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5818    3.1070    1.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8056    3.4423    0.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9881    4.8297    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0425    5.1779   -1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2186    6.5508   -1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3372    5.2123    0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2745    5.4454   -0.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8029    4.1189    1.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3554    3.1102    1.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6140    3.6641    2.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1062    2.7641    3.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141   -0.8531    0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8560   -0.1007   -0.2356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4948   -2.2586    0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6236   -2.9036    1.9392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992   -2.1590    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458   -3.3325    0.6857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118   -3.8923   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768   -4.0631   -0.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2166   -4.9123    0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622   -4.9877    1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8945   -5.5022    0.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   -6.2951    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -7.1561    0.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254   -6.3835   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115   -6.5802   -1.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3930   -5.1912   -0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771   -5.1377   -2.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930    0.6801    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9425    1.2550   -0.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586    1.9365   -1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697    1.2321   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6810    1.1784    1.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    0.8507    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8178    0.1764   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8410    0.3354   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2296    0.4408   -0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8916    0.8403   -1.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2535    0.9683   -1.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7646    0.8849   -5.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1112    2.0550   -5.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6555    2.6089   -4.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3299    1.1883   -3.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4602   -0.3100   -2.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504    1.8326   -3.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260    2.8384   -1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022    0.0093   -1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884    2.3908   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3341   -0.8202    1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635   -1.8281    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7198   -0.0232    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796   -0.5723    3.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505    1.6209    3.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5546    1.6187    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5536    3.4874    2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1456    5.3849    0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1501    4.8153   -1.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9244    4.6673   -1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1354    6.7842   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1879    6.1445    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0606    4.8750    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5670    4.6051    2.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7638    2.3948    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2739    4.5703    3.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9804    1.8055    3.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1198   -0.8907    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6599   -0.2103   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0180   -2.8097   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8842   -3.5624    2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865   -1.9362   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8637   -3.1692   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7785   -4.4487    1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4544   -5.6714    2.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -3.9820    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491   -4.9535   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966   -6.6362    1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663   -7.9364   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262   -7.2711   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6785   -5.7374   -2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3043   -5.2905   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662   -6.0231   -2.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393    2.6654   -0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632    2.6028   -1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6567    1.3436   -1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814    2.0955   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3780    0.0740    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5705    1.7601    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323   -0.9474   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3576    0.0077    0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6899    0.2257    0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8802    1.2379   -2.2202 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  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
 24 25  1  0
 23 26  1  0
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 30 31  1  0
 18 32  1  0
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 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 49 52  2  0
 10 53  1  0
 53 54  1  0
 54 55  1  0
  5 56  2  0
 56 57  1  0
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 58 59  1  0
 58  3  1  0
 55  6  1  0
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 36 16  1  0
 47 38  1  0
 30 21  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  4 63  1  0
  6 64  1  0
  8 65  1  0
  8 66  1  0
  9 67  1  0
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 47100  1  0
 48101  1  0
 51102  1  0
 51103  1  0
 51104  1  0
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 56109  1  0
 57110  1  0
 59111  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(+)-Pinoresinol 4-O-[b-D-glucopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-glucopyranoside]	Generator
(+)-Pinoresinol 4-O-[β-D-glucopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->6)]-β-D-glucopyranoside]	Generator
KP3	HMDB

Chemical Formula

C₃₈H₅₂O₂₁

Average Molecular Weight

844.8069

Monoisotopic Molecular Weight

844.300108726

IUPAC Name

2-[(3,4-dihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

150035-90-8

SMILES

COC1=C(O)C=CC(=C1)C1OCC2C1COC2C1=CC(OC)=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C=C1

InChI Identifier

InChI=1S/C38H52O21/c1-50-20-7-14(3-5-18(20)41)33-16-11-53-34(17(16)12-52-33)15-4-6-19(21(8-15)51-2)55-38-35(59-37-32(49)29(46)26(43)23(10-40)57-37)30(47)27(44)24(58-38)13-54-36-31(48)28(45)25(42)22(9-39)56-36/h3-8,16-17,22-49H,9-13H2,1-2H3

InChI Key

VICAQHYHEATZHF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Lignan glycoside
Furanoid lignan
Furofuran lignan skeleton
Phenolic glycoside
Fatty acyl glycoside
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Methoxyphenol
Methoxybenzene
Phenoxy compound
Furofuran
Phenol ether
Anisole
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Oxane
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Ether
Dialkyl ether
Acetal
Polyol
Oxacycle
Hydrocarbon derivative
Alcohol
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040669)
Cytoplasm (HMDB: HMDB0040669)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040669)

Source

Exogenous

Exogenous (HMDB: HMDB0040669)

Food

Food (HMDB: HMDB0040669)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Poaceae (HMDB: HMDB0040669)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040669)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.83 g/L	ALOGPS
logP	-0.94	ALOGPS
logP	-3.5	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.91	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	314.83 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	192.07 m³·mol⁻¹	ChemAxon
Polarizability	84.53 Å³	ChemAxon
Number of Rings	7	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
DarkChem	[M+H]+	284.143	31661259
DarkChem	[M-H]-	268.462	31661259
DeepCCS	[M+H]+	277.11	30932474
DeepCCS	[M-H]-	275.215	30932474
DeepCCS	[M-2H]-	308.831	30932474
DeepCCS	[M+Na]+	282.94	30932474
AllCCS	[M+H]+	268.9	32859911
AllCCS	[M+H-H2O]+	269.0	32859911
AllCCS	[M+NH4]+	268.7	32859911
AllCCS	[M+Na]+	268.7	32859911
AllCCS	[M-H]-	264.7	32859911
AllCCS	[M+Na-2H]-	269.6	32859911
AllCCS	[M+HCOO]-	275.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.29 minutes	32390414
Predicted by Siyang on May 30, 2022	12.4248 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.84 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	287.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1830.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	207.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	132.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	204.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	94.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	366.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	425.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	786.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	852.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	298.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1071.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	279.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	304.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	470.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	492.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	212.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside]	COC1=C(O)C=CC(=C1)C1OCC2C1COC2C1=CC(OC)=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C=C1	5697.5	Standard polar	33892256
(+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside]	COC1=C(O)C=CC(=C1)C1OCC2C1COC2C1=CC(OC)=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C=C1	6123.8	Standard non polar	33892256
(+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside]	COC1=C(O)C=CC(=C1)C1OCC2C1COC2C1=CC(OC)=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C=C1	7156.2	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside] 10V, Positive-QTOF	splash10-0ar0-0109007060-0c41f70393da07106c64	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside] 20V, Positive-QTOF	splash10-0aor-0129024010-523a3c584a8382cf63be	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside] 40V, Positive-QTOF	splash10-01pc-1923411000-1dc15bf5d72d5342956f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside] 10V, Negative-QTOF	splash10-06u6-1507147190-261a15a13dea185f86bf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside] 20V, Negative-QTOF	splash10-0bvi-2509005040-8b576e92379ca3d0a8af	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside] 40V, Negative-QTOF	splash10-0a6r-1519011020-7b9adc53635f1196ab88	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside] 10V, Positive-QTOF	splash10-0002-0011004090-0b328f5a93bfd2fc1e12	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside] 20V, Positive-QTOF	splash10-00aj-1302016390-aa4a332377e3de50316e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside] 40V, Positive-QTOF	splash10-0adm-8408005940-884a47a4b2bc883e4427	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside] 10V, Negative-QTOF	splash10-0006-0100000290-c17e0de8b72cdb0db41c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside] 20V, Negative-QTOF	splash10-05nf-3111003980-969ae8bc52249740dfdf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside] 40V, Negative-QTOF	splash10-08fu-4202024290-270df66b91ede4d09f50	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020466

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

73092584

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for (+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside] (HMDB0040669)

MOL for HMDB0040669 ((+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside])

3D MOL for HMDB0040669 ((+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside])

3D SDF for HMDB0040669 ((+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside])

3D-SDF for HMDB0040669 ((+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside])

PDB for HMDB0040669 ((+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside])

3D PDB for HMDB0040669 ((+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside])

SMILES for HMDB0040669 ((+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside])

INCHI for HMDB0040669 ((+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside])

Structure for HMDB0040669 ((+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside])

3D Structure for HMDB0040669 ((+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside])

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra