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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:22:44 UTC

Update Date

2022-03-07 02:56:02 UTC

HMDB ID

HMDB0039026

Secondary Accession Numbers

HMDB39026

Metabolite Identification

Common Name

(R)-Isobyakangelicin 3'-glucoside

Description

(R)-Isobyakangelicin 3'-glucoside belongs to the class of organic compounds known as 8-methoxypsoralens. These are psoralens containing a methoxy group attached at the C8 position of the psoralen group (R)-Isobyakangelicin 3'-glucoside has been detected, but not quantified in, a few different foods, such as fats and oils, green vegetables, and herbs and spices. This could make (R)-isobyakangelicin 3'-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (R)-Isobyakangelicin 3'-glucoside.

Structure

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


  Mrv0541 05061310472D          

 35 38  0  0  0  0            999 V2000
   -1.1270   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  5  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 11  2  0  0  0  0
 20 10  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 17  1  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23 13  1  0  0  0  0
 24  8  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  2  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30  3  1  0  0  0  0
 30 21  1  0  0  0  0
 31  7  1  0  0  0  0
 31 19  1  0  0  0  0
 32  9  1  0  0  0  0
 32 18  1  0  0  0  0
 33 12  1  0  0  0  0
 33 22  1  0  0  0  0
 34 14  1  0  0  0  0
 34 20  1  0  0  0  0
 35 22  1  0  0  0  0
 35 23  1  0  0  0  0
M  END

HMDB0039026
     RDKit          3D
(R)-Isobyakangelicin 3'-glucoside
 63 66  0  0  0  0  0  0  0  0999 V2000
   -7.0633    0.3426   -2.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4495    1.2276   -1.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2333    0.7490   -1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0440    1.0629   -1.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8123    1.7726   -3.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348    1.8326   -3.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706    1.1043   -2.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351    0.6090   -1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7757   -0.1855   -0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647   -0.6214    0.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315   -1.0710    0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212   -0.0929    1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7707    0.1613    2.6042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258   -0.5992    2.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9717   -1.8543    2.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593    0.4001    3.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441   -0.8565    1.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0689   -0.3729    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746    0.0591    0.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781    0.9369    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034    2.3785    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2845    3.3180   -0.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7231    0.8662   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9705    0.8730   -2.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.3215   -1.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944   -1.0997   -2.7794 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722   -1.2195   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -2.0849   -1.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9792   -0.5032    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731   -1.2927    1.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1882   -1.5641    2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3528   -1.0733    1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4839   -1.3224    2.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3054   -0.3319    0.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1794   -0.0388   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8317    0.9222   -3.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2545    0.1480   -3.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4792   -0.5492   -2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302    2.3439   -4.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179    0.9004   -2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049   -2.0441    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2108   -1.3476   -0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2756    0.8523    1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899    0.7804    2.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454   -1.9371    3.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539   -2.7257    2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504   -1.6960    3.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068    0.3298    3.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6488    0.0825    3.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818    1.4253    2.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    0.6391   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0964    0.8006    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161    2.5892    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1156    2.5390    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2517    3.4130   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340    1.8206   -1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4964    0.1050   -1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1306    0.0446   -2.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9813   -1.9628   -2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844   -1.8519   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9208   -2.9778   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457   -1.6509    1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2128   -2.1807    2.9308 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  9 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35  3  1  0
  8  4  1  0
 27 18  1  0
 35 29  2  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  6 39  1  0
  7 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
 18 51  1  0
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 21 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 30 62  1  0
 31 63  1  0
M  END


  Mrv0541 05061310472D          

 35 38  0  0  0  0            999 V2000
   -1.1270   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  5  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
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 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
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 20 10  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 17  1  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23 13  1  0  0  0  0
 24  8  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  2  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30  3  1  0  0  0  0
 30 21  1  0  0  0  0
 31  7  1  0  0  0  0
 31 19  1  0  0  0  0
 32  9  1  0  0  0  0
 32 18  1  0  0  0  0
 33 12  1  0  0  0  0
 33 22  1  0  0  0  0
 34 14  1  0  0  0  0
 34 20  1  0  0  0  0
 35 22  1  0  0  0  0
 35 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039026

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2OC(=O)C=CC2=C(OCC(O)C(C)(C)OC2OC(CO)C(O)C(O)C2O)C2=C1OC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O12/c1-23(2,35-22-17(29)16(28)15(27)12(8-24)33-22)13(25)9-32-18-10-4-5-14(26)34-20(10)21(30-3)19-11(18)6-7-31-19/h4-7,12-13,15-17,22,24-25,27-29H,8-9H2,1-3H3

> <INCHI_KEY>
IDHOCZIKYQXYFE-UHFFFAOYSA-N

> <FORMULA>
C23H28O12

> <MOLECULAR_WEIGHT>
496.4612

> <EXACT_MASS>
496.15807636

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
49.14388162022346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-hydroxy-3-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy)-9-methoxy-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
-0.7669804219999992

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.94956498290513

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.169600846195788

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083682790268

> <JCHEM_POLAR_SURFACE_AREA>
177.51

> <JCHEM_REFRACTIVITY>
117.04119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-hydroxy-3-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy)-9-methoxyfuro[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039026
     RDKit          3D
(R)-Isobyakangelicin 3'-glucoside
 63 66  0  0  0  0  0  0  0  0999 V2000
   -7.0633    0.3426   -2.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4495    1.2276   -1.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2333    0.7490   -1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0440    1.0629   -1.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8123    1.7726   -3.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348    1.8326   -3.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706    1.1043   -2.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351    0.6090   -1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7757   -0.1855   -0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647   -0.6214    0.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315   -1.0710    0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212   -0.0929    1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7707    0.1613    2.6042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258   -0.5992    2.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9717   -1.8543    2.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593    0.4001    3.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441   -0.8565    1.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0689   -0.3729    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746    0.0591    0.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781    0.9369    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034    2.3785    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2845    3.3180   -0.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7231    0.8662   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9705    0.8730   -2.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.3215   -1.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944   -1.0997   -2.7794 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722   -1.2195   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -2.0849   -1.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9792   -0.5032    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731   -1.2927    1.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1882   -1.5641    2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3528   -1.0733    1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4839   -1.3224    2.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3054   -0.3319    0.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1794   -0.0388   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8317    0.9222   -3.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2545    0.1480   -3.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4792   -0.5492   -2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302    2.3439   -4.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179    0.9004   -2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049   -2.0441    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2108   -1.3476   -0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2756    0.8523    1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899    0.7804    2.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454   -1.9371    3.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539   -2.7257    2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504   -1.6960    3.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068    0.3298    3.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6488    0.0825    3.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818    1.4253    2.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    0.6391   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0964    0.8006    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161    2.5892    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1156    2.5390    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2517    3.4130   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340    1.8206   -1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4964    0.1050   -1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1306    0.0446   -2.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9813   -1.9628   -2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844   -1.8519   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9208   -2.9778   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457   -1.6509    1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2128   -2.1807    2.9308 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  9 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35  3  1  0
  8  4  1  0
 27 18  1  0
 35 29  2  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  6 39  1  0
  7 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
 18 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 30 62  1  0
 31 63  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.104  -4.056   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.564  -6.724   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.132  -0.476   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.037   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000 -10.780   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.132   2.016   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.001  -8.470   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.667  -6.160   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   23                                                            
CONECT    3   30                                                            
CONECT    4    5   10                                                       
CONECT    5    4   14                                                       
CONECT    6    7   11                                                       
CONECT    7    6   31                                                       
CONECT    8   12   24                                                       
CONECT    9   13   32                                                       
CONECT   10    4   18   20                                                  
CONECT   11    6   18   19                                                  
CONECT   12    8   15   33                                                  
CONECT   13    9   23   25                                                  
CONECT   14    5   26   34                                                  
CONECT   15   12   16   27                                                  
CONECT   16   15   17   28                                                  
CONECT   17   16   22   29                                                  
CONECT   18   10   11   32                                                  
CONECT   19   11   21   31                                                  
CONECT   20   10   21   34                                                  
CONECT   21   19   20   30                                                  
CONECT   22   17   33   35                                                  
CONECT   23    1    2   13   35                                             
CONECT   24    8                                                            
CONECT   25   13                                                            
CONECT   26   14                                                            
CONECT   27   15                                                            
CONECT   28   16                                                            
CONECT   29   17                                                            
CONECT   30    3   21                                                       
CONECT   31    7   19                                                       
CONECT   32    9   18                                                       
CONECT   33   12   22                                                       
CONECT   34   14   20                                                       
CONECT   35   22   23                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0039026
HETATM    1  C1  UNL     1      -7.063   0.343  -2.757  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.450   1.228  -1.805  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.233   0.749  -1.302  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.044   1.063  -1.945  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.812   1.773  -3.009  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.535   1.833  -3.294  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.871   1.104  -2.345  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.835   0.609  -1.478  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.776  -0.185  -0.337  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.665  -0.621   0.112  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.532  -1.071   0.568  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.121  -0.093   1.533  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.771   0.161   2.604  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.426  -0.599   2.108  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.972  -1.854   2.934  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.759   0.400   3.229  1.00  0.00           C  
HETATM   17  O5  UNL     1       2.344  -0.857   1.262  1.00  0.00           O  
HETATM   18  C13 UNL     1       3.069  -0.373   0.336  1.00  0.00           C  
HETATM   19  O6  UNL     1       4.375   0.059   0.878  1.00  0.00           O  
HETATM   20  C14 UNL     1       4.978   0.937   0.030  1.00  0.00           C  
HETATM   21  C15 UNL     1       4.703   2.378   0.498  1.00  0.00           C  
HETATM   22  O7  UNL     1       5.284   3.318  -0.341  1.00  0.00           O  
HETATM   23  C16 UNL     1       4.723   0.866  -1.412  1.00  0.00           C  
HETATM   24  O8  UNL     1       5.971   0.873  -2.092  1.00  0.00           O  
HETATM   25  C17 UNL     1       3.963  -0.321  -1.926  1.00  0.00           C  
HETATM   26  O9  UNL     1       4.794  -1.100  -2.779  1.00  0.00           O  
HETATM   27  C18 UNL     1       3.472  -1.220  -0.838  1.00  0.00           C  
HETATM   28  O10 UNL     1       2.505  -2.085  -1.258  1.00  0.00           O  
HETATM   29  C19 UNL     1      -3.979  -0.503   0.316  1.00  0.00           C  
HETATM   30  C20 UNL     1      -3.973  -1.293   1.457  1.00  0.00           C  
HETATM   31  C21 UNL     1      -5.188  -1.564   2.037  1.00  0.00           C  
HETATM   32  C22 UNL     1      -6.353  -1.073   1.511  1.00  0.00           C  
HETATM   33  O11 UNL     1      -7.484  -1.322   2.047  1.00  0.00           O  
HETATM   34  O12 UNL     1      -6.305  -0.332   0.432  1.00  0.00           O  
HETATM   35  C23 UNL     1      -5.179  -0.039  -0.168  1.00  0.00           C  
HETATM   36  H1  UNL     1      -7.832   0.922  -3.320  1.00  0.00           H  
HETATM   37  H2  UNL     1      -6.255   0.148  -3.502  1.00  0.00           H  
HETATM   38  H3  UNL     1      -7.479  -0.549  -2.301  1.00  0.00           H  
HETATM   39  H4  UNL     1      -2.030   2.344  -4.113  1.00  0.00           H  
HETATM   40  H5  UNL     1      -0.818   0.900  -2.207  1.00  0.00           H  
HETATM   41  H6  UNL     1      -0.605  -2.044   1.156  1.00  0.00           H  
HETATM   42  H7  UNL     1       0.211  -1.348  -0.244  1.00  0.00           H  
HETATM   43  H8  UNL     1       0.276   0.852   1.007  1.00  0.00           H  
HETATM   44  H9  UNL     1      -1.490   0.780   2.350  1.00  0.00           H  
HETATM   45  H10 UNL     1       1.645  -1.937   3.819  1.00  0.00           H  
HETATM   46  H11 UNL     1       0.954  -2.726   2.274  1.00  0.00           H  
HETATM   47  H12 UNL     1      -0.050  -1.696   3.328  1.00  0.00           H  
HETATM   48  H13 UNL     1       0.907   0.330   3.942  1.00  0.00           H  
HETATM   49  H14 UNL     1       2.649   0.083   3.810  1.00  0.00           H  
HETATM   50  H15 UNL     1       1.782   1.425   2.857  1.00  0.00           H  
HETATM   51  H16 UNL     1       2.755   0.639  -0.048  1.00  0.00           H  
HETATM   52  H17 UNL     1       6.096   0.801   0.216  1.00  0.00           H  
HETATM   53  H18 UNL     1       3.616   2.589   0.535  1.00  0.00           H  
HETATM   54  H19 UNL     1       5.116   2.539   1.520  1.00  0.00           H  
HETATM   55  H20 UNL     1       6.252   3.413  -0.216  1.00  0.00           H  
HETATM   56  H21 UNL     1       4.234   1.821  -1.779  1.00  0.00           H  
HETATM   57  H22 UNL     1       6.496   0.105  -1.712  1.00  0.00           H  
HETATM   58  H23 UNL     1       3.131   0.045  -2.549  1.00  0.00           H  
HETATM   59  H24 UNL     1       4.981  -1.963  -2.307  1.00  0.00           H  
HETATM   60  H25 UNL     1       4.384  -1.852  -0.558  1.00  0.00           H  
HETATM   61  H26 UNL     1       2.921  -2.978  -1.481  1.00  0.00           H  
HETATM   62  H27 UNL     1      -3.046  -1.651   1.831  1.00  0.00           H  
HETATM   63  H28 UNL     1      -5.213  -2.181   2.931  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    4   35
CONECT    4    5    8
CONECT    5    6
CONECT    6    7    7   39
CONECT    7    8   40
CONECT    8    9    9
CONECT    9   10   29
CONECT   10   11
CONECT   11   12   41   42
CONECT   12   13   14   43
CONECT   13   44
CONECT   14   15   16   17
CONECT   15   45   46   47
CONECT   16   48   49   50
CONECT   17   18
CONECT   18   19   27   51
CONECT   19   20
CONECT   20   21   23   52
CONECT   21   22   53   54
CONECT   22   55
CONECT   23   24   25   56
CONECT   24   57
CONECT   25   26   27   58
CONECT   26   59
CONECT   27   28   60
CONECT   28   61
CONECT   29   30   35   35
CONECT   30   31   31   62
CONECT   31   32   63
CONECT   32   33   33   34
CONECT   34   35
END

HMDB0039026
     RDKit          3D
(R)-Isobyakangelicin 3'-glucoside
 63 66  0  0  0  0  0  0  0  0999 V2000
   -7.0633    0.3426   -2.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4495    1.2276   -1.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2333    0.7490   -1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0440    1.0629   -1.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8123    1.7726   -3.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348    1.8326   -3.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706    1.1043   -2.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351    0.6090   -1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7757   -0.1855   -0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647   -0.6214    0.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315   -1.0710    0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212   -0.0929    1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7707    0.1613    2.6042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258   -0.5992    2.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9717   -1.8543    2.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593    0.4001    3.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441   -0.8565    1.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0689   -0.3729    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746    0.0591    0.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781    0.9369    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034    2.3785    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2845    3.3180   -0.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7231    0.8662   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9705    0.8730   -2.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.3215   -1.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944   -1.0997   -2.7794 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722   -1.2195   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -2.0849   -1.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9792   -0.5032    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731   -1.2927    1.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1882   -1.5641    2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3528   -1.0733    1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4839   -1.3224    2.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3054   -0.3319    0.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1794   -0.0388   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8317    0.9222   -3.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2545    0.1480   -3.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4792   -0.5492   -2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302    2.3439   -4.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179    0.9004   -2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049   -2.0441    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2108   -1.3476   -0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2756    0.8523    1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899    0.7804    2.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454   -1.9371    3.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539   -2.7257    2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504   -1.6960    3.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068    0.3298    3.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6488    0.0825    3.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818    1.4253    2.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    0.6391   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0964    0.8006    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161    2.5892    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1156    2.5390    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2517    3.4130   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340    1.8206   -1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4964    0.1050   -1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1306    0.0446   -2.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9813   -1.9628   -2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844   -1.8519   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9208   -2.9778   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457   -1.6509    1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2128   -2.1807    2.9308 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  9 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35  3  1  0
  8  4  1  0
 27 18  1  0
 35 29  2  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  6 39  1  0
  7 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
 18 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 30 62  1  0
 31 63  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₈O₁₂

Average Molecular Weight

496.4612

Monoisotopic Molecular Weight

496.15807636

IUPAC Name

4-(2-hydroxy-3-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy)-9-methoxy-7H-furo[3,2-g]chromen-7-one

Traditional Name

4-(2-hydroxy-3-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy)-9-methoxyfuro[3,2-g]chromen-7-one

CAS Registry Number

Not Available

SMILES

COC1=C2OC(=O)C=CC2=C(OCC(O)C(C)(C)OC2OC(CO)C(O)C(O)C2O)C2=C1OC=C2

InChI Identifier

InChI=1S/C23H28O12/c1-23(2,35-22-17(29)16(28)15(27)12(8-24)33-22)13(25)9-32-18-10-4-5-14(26)34-20(10)21(30-3)19-11(18)6-7-31-19/h4-7,12-13,15-17,22,24-25,27-29H,8-9H2,1-3H3

InChI Key

IDHOCZIKYQXYFE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-methoxypsoralens. These are psoralens containing a methoxy group attached at the C8 position of the psoralen group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

8-methoxypsoralens

Alternative Parents

Substituents

8-methoxypsoralen
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Benzofuran
Anisole
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Oxane
Monosaccharide
Furan
Heteroaromatic compound
Secondary alcohol
Lactone
Polyol
Ether
Oxacycle
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039026)
Cytoplasm (HMDB: HMDB0039026)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039026)

Source

Exogenous

Exogenous (HMDB: HMDB0039026)

Food

Food (HMDB: HMDB0039026)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0039026)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039026)

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	1.59 g/L	ALOGPS
logP	0.2	ALOGPS
logP	-0.77	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	12.17	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	177.51 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	117.04 m³·mol⁻¹	ChemAxon
Polarizability	49.14 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	211.105	31661259
DarkChem	[M-H]-	206.416	31661259
DeepCCS	[M+H]+	207.352	30932474
DeepCCS	[M-H]-	204.994	30932474
DeepCCS	[M-2H]-	237.88	30932474
DeepCCS	[M+Na]+	213.445	30932474
AllCCS	[M+H]+	212.9	32859911
AllCCS	[M+H-H2O]+	211.0	32859911
AllCCS	[M+NH4]+	214.6	32859911
AllCCS	[M+Na]+	215.1	32859911
AllCCS	[M-H]-	209.0	32859911
AllCCS	[M+Na-2H]-	210.2	32859911
AllCCS	[M+HCOO]-	211.6	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.	3.88 minutes	32390414
Predicted by Siyang on May 30, 2022	11.3981 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.88 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	108.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1761.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	205.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	126.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	185.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	70.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	330.8 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	418.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	198.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	734.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	318.5 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	1242.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	257.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	260.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	329.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	344.2 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	85.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(R)-Isobyakangelicin 3'-glucoside	COC1=C2OC(=O)C=CC2=C(OCC(O)C(C)(C)OC2OC(CO)C(O)C(O)C2O)C2=C1OC=C2	4120.1	Standard polar	33892256
(R)-Isobyakangelicin 3'-glucoside	COC1=C2OC(=O)C=CC2=C(OCC(O)C(C)(C)OC2OC(CO)C(O)C(O)C2O)C2=C1OC=C2	3735.9	Standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside	COC1=C2OC(=O)C=CC2=C(OCC(O)C(C)(C)OC2OC(CO)C(O)C(O)C2O)C2=C1OC=C2	4274.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(R)-Isobyakangelicin 3'-glucoside,1TMS,isomer #1	COC1=C2OC=CC2=C(OCC(O[Si](C)(C)C)C(C)(C)OC2OC(CO)C(O)C(O)C2O)C2=C1OC(=O)C=C2	4076.4	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,1TMS,isomer #2	COC1=C2OC=CC2=C(OCC(O)C(C)(C)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C2=C1OC(=O)C=C2	4025.6	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,1TMS,isomer #3	COC1=C2OC=CC2=C(OCC(O)C(C)(C)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2=C1OC(=O)C=C2	3999.7	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,1TMS,isomer #4	COC1=C2OC=CC2=C(OCC(O)C(C)(C)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2=C1OC(=O)C=C2	3961.9	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,1TMS,isomer #5	COC1=C2OC=CC2=C(OCC(O)C(C)(C)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2=C1OC(=O)C=C2	3973.1	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,2TMS,isomer #1	COC1=C2OC=CC2=C(OCC(O[Si](C)(C)C)C(C)(C)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C2=C1OC(=O)C=C2	3964.1	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,2TMS,isomer #10	COC1=C2OC=CC2=C(OCC(O)C(C)(C)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1OC(=O)C=C2	3887.9	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,2TMS,isomer #2	COC1=C2OC=CC2=C(OCC(O[Si](C)(C)C)C(C)(C)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2=C1OC(=O)C=C2	3935.2	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,2TMS,isomer #3	COC1=C2OC=CC2=C(OCC(O[Si](C)(C)C)C(C)(C)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2=C1OC(=O)C=C2	3895.4	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,2TMS,isomer #4	COC1=C2OC=CC2=C(OCC(O[Si](C)(C)C)C(C)(C)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2=C1OC(=O)C=C2	3920.1	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,2TMS,isomer #5	COC1=C2OC=CC2=C(OCC(O)C(C)(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C2=C1OC(=O)C=C2	3906.1	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,2TMS,isomer #6	COC1=C2OC=CC2=C(OCC(O)C(C)(C)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C2=C1OC(=O)C=C2	3879.9	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,2TMS,isomer #7	COC1=C2OC=CC2=C(OCC(O)C(C)(C)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C2=C1OC(=O)C=C2	3887.4	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,2TMS,isomer #8	COC1=C2OC=CC2=C(OCC(O)C(C)(C)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2=C1OC(=O)C=C2	3874.1	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,2TMS,isomer #9	COC1=C2OC=CC2=C(OCC(O)C(C)(C)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2=C1OC(=O)C=C2	3863.8	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,3TMS,isomer #1	COC1=C2OC=CC2=C(OCC(O[Si](C)(C)C)C(C)(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C2=C1OC(=O)C=C2	3856.6	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,3TMS,isomer #10	COC1=C2OC=CC2=C(OCC(O)C(C)(C)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1OC(=O)C=C2	3839.6	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,3TMS,isomer #2	COC1=C2OC=CC2=C(OCC(O[Si](C)(C)C)C(C)(C)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C2=C1OC(=O)C=C2	3828.6	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,3TMS,isomer #3	COC1=C2OC=CC2=C(OCC(O[Si](C)(C)C)C(C)(C)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C2=C1OC(=O)C=C2	3840.9	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,3TMS,isomer #4	COC1=C2OC=CC2=C(OCC(O[Si](C)(C)C)C(C)(C)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2=C1OC(=O)C=C2	3828.0	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,3TMS,isomer #5	COC1=C2OC=CC2=C(OCC(O[Si](C)(C)C)C(C)(C)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2=C1OC(=O)C=C2	3832.6	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,3TMS,isomer #6	COC1=C2OC=CC2=C(OCC(O[Si](C)(C)C)C(C)(C)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1OC(=O)C=C2	3842.6	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,3TMS,isomer #7	COC1=C2OC=CC2=C(OCC(O)C(C)(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2=C1OC(=O)C=C2	3819.9	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,3TMS,isomer #8	COC1=C2OC=CC2=C(OCC(O)C(C)(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2=C1OC(=O)C=C2	3804.3	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,3TMS,isomer #9	COC1=C2OC=CC2=C(OCC(O)C(C)(C)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1OC(=O)C=C2	3829.9	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,4TMS,isomer #1	COC1=C2OC=CC2=C(OCC(O[Si](C)(C)C)C(C)(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2=C1OC(=O)C=C2	3790.3	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,4TMS,isomer #2	COC1=C2OC=CC2=C(OCC(O[Si](C)(C)C)C(C)(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2=C1OC(=O)C=C2	3770.2	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,4TMS,isomer #3	COC1=C2OC=CC2=C(OCC(O[Si](C)(C)C)C(C)(C)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1OC(=O)C=C2	3792.8	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,4TMS,isomer #4	COC1=C2OC=CC2=C(OCC(O[Si](C)(C)C)C(C)(C)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1OC(=O)C=C2	3807.2	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,4TMS,isomer #5	COC1=C2OC=CC2=C(OCC(O)C(C)(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1OC(=O)C=C2	3773.2	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,5TMS,isomer #1	COC1=C2OC=CC2=C(OCC(O[Si](C)(C)C)C(C)(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1OC(=O)C=C2	3765.5	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,1TBDMS,isomer #1	COC1=C2OC=CC2=C(OCC(O[Si](C)(C)C(C)(C)C)C(C)(C)OC2OC(CO)C(O)C(O)C2O)C2=C1OC(=O)C=C2	4316.3	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,1TBDMS,isomer #2	COC1=C2OC=CC2=C(OCC(O)C(C)(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C2=C1OC(=O)C=C2	4235.7	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,1TBDMS,isomer #3	COC1=C2OC=CC2=C(OCC(O)C(C)(C)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2=C1OC(=O)C=C2	4269.6	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,1TBDMS,isomer #4	COC1=C2OC=CC2=C(OCC(O)C(C)(C)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2=C1OC(=O)C=C2	4236.9	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,1TBDMS,isomer #5	COC1=C2OC=CC2=C(OCC(O)C(C)(C)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2=C1OC(=O)C=C2	4233.1	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,2TBDMS,isomer #1	COC1=C2OC=CC2=C(OCC(O[Si](C)(C)C(C)(C)C)C(C)(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C2=C1OC(=O)C=C2	4396.6	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,2TBDMS,isomer #10	COC1=C2OC=CC2=C(OCC(O)C(C)(C)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2=C1OC(=O)C=C2	4373.9	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,2TBDMS,isomer #2	COC1=C2OC=CC2=C(OCC(O[Si](C)(C)C(C)(C)C)C(C)(C)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2=C1OC(=O)C=C2	4410.8	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,2TBDMS,isomer #3	COC1=C2OC=CC2=C(OCC(O[Si](C)(C)C(C)(C)C)C(C)(C)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2=C1OC(=O)C=C2	4383.4	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,2TBDMS,isomer #4	COC1=C2OC=CC2=C(OCC(O[Si](C)(C)C(C)(C)C)C(C)(C)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2=C1OC(=O)C=C2	4389.1	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,2TBDMS,isomer #5	COC1=C2OC=CC2=C(OCC(O)C(C)(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2=C1OC(=O)C=C2	4355.9	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,2TBDMS,isomer #6	COC1=C2OC=CC2=C(OCC(O)C(C)(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2=C1OC(=O)C=C2	4343.8	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,2TBDMS,isomer #7	COC1=C2OC=CC2=C(OCC(O)C(C)(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2=C1OC(=O)C=C2	4334.7	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,2TBDMS,isomer #8	COC1=C2OC=CC2=C(OCC(O)C(C)(C)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C2=C1OC(=O)C=C2	4351.2	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,2TBDMS,isomer #9	COC1=C2OC=CC2=C(OCC(O)C(C)(C)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C2=C1OC(=O)C=C2	4360.1	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,3TBDMS,isomer #1	COC1=C2OC=CC2=C(OCC(O[Si](C)(C)C(C)(C)C)C(C)(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2=C1OC(=O)C=C2	4493.4	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,3TBDMS,isomer #10	COC1=C2OC=CC2=C(OCC(O)C(C)(C)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2=C1OC(=O)C=C2	4480.6	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,3TBDMS,isomer #2	COC1=C2OC=CC2=C(OCC(O[Si](C)(C)C(C)(C)C)C(C)(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2=C1OC(=O)C=C2	4490.5	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,3TBDMS,isomer #3	COC1=C2OC=CC2=C(OCC(O[Si](C)(C)C(C)(C)C)C(C)(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2=C1OC(=O)C=C2	4467.8	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,3TBDMS,isomer #4	COC1=C2OC=CC2=C(OCC(O[Si](C)(C)C(C)(C)C)C(C)(C)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C2=C1OC(=O)C=C2	4490.6	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,3TBDMS,isomer #5	COC1=C2OC=CC2=C(OCC(O[Si](C)(C)C(C)(C)C)C(C)(C)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C2=C1OC(=O)C=C2	4496.9	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,3TBDMS,isomer #6	COC1=C2OC=CC2=C(OCC(O[Si](C)(C)C(C)(C)C)C(C)(C)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2=C1OC(=O)C=C2	4509.6	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,3TBDMS,isomer #7	COC1=C2OC=CC2=C(OCC(O)C(C)(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C2=C1OC(=O)C=C2	4482.8	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,3TBDMS,isomer #8	COC1=C2OC=CC2=C(OCC(O)C(C)(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C2=C1OC(=O)C=C2	4457.1	Semi standard non polar	33892256
(R)-Isobyakangelicin 3'-glucoside,3TBDMS,isomer #9	COC1=C2OC=CC2=C(OCC(O)C(C)(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2=C1OC(=O)C=C2	4481.8	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 - (R)-Isobyakangelicin 3'-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0l4i-6641900000-a4add639ccdc0390e58a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Isobyakangelicin 3'-glucoside GC-MS (2 TMS) - 70eV, Positive	splash10-00bi-4753109000-043f91dfe34b869a0cd0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Isobyakangelicin 3'-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Isobyakangelicin 3'-glucoside 10V, Positive-QTOF	splash10-000j-0139700000-301a3648de866c652bfe	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Isobyakangelicin 3'-glucoside 20V, Positive-QTOF	splash10-00kr-1329000000-fce12d468f9de455d7a7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Isobyakangelicin 3'-glucoside 40V, Positive-QTOF	splash10-0api-8394000000-d409a19d14447b0dc4f9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Isobyakangelicin 3'-glucoside 10V, Negative-QTOF	splash10-001j-1364900000-28f487299077593269ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Isobyakangelicin 3'-glucoside 20V, Negative-QTOF	splash10-001i-0292000000-a47cbfb2003367bcb7c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Isobyakangelicin 3'-glucoside 40V, Negative-QTOF	splash10-001r-2391000000-eab95733b47bcec660a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Isobyakangelicin 3'-glucoside 10V, Positive-QTOF	splash10-000t-0286900000-8861116588f7bea5931b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Isobyakangelicin 3'-glucoside 20V, Positive-QTOF	splash10-001j-2495100000-55e013bff12410aee34e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Isobyakangelicin 3'-glucoside 40V, Positive-QTOF	splash10-0002-6392000000-0187d80a7d2ae780edd6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Isobyakangelicin 3'-glucoside 10V, Negative-QTOF	splash10-0002-0010900000-9bb24c1645af0704d9f6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Isobyakangelicin 3'-glucoside 20V, Negative-QTOF	splash10-01ot-3591200000-b8be59803ca576545129	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Isobyakangelicin 3'-glucoside 40V, Negative-QTOF	splash10-0nmi-4490000000-fc3b5b788c5207901bbd	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

FDB018522

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

131752521

PDB ID

Not Available

ChEBI ID

168553

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 (R)-Isobyakangelicin 3'-glucoside (HMDB0039026)

MOL for HMDB0039026 ((R)-Isobyakangelicin 3'-glucoside)

3D MOL for HMDB0039026 ((R)-Isobyakangelicin 3'-glucoside)

3D SDF for HMDB0039026 ((R)-Isobyakangelicin 3'-glucoside)

3D-SDF for HMDB0039026 ((R)-Isobyakangelicin 3'-glucoside)

PDB for HMDB0039026 ((R)-Isobyakangelicin 3'-glucoside)

3D PDB for HMDB0039026 ((R)-Isobyakangelicin 3'-glucoside)

SMILES for HMDB0039026 ((R)-Isobyakangelicin 3'-glucoside)

INCHI for HMDB0039026 ((R)-Isobyakangelicin 3'-glucoside)

Structure for HMDB0039026 ((R)-Isobyakangelicin 3'-glucoside)

3D Structure for HMDB0039026 ((R)-Isobyakangelicin 3'-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra