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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:25:25 UTC

Update Date

2022-03-07 02:56:03 UTC

HMDB ID

HMDB0039070

Secondary Accession Numbers

HMDB39070

Metabolite Identification

Common Name

(R)-Byakangelicin 2'-glucoside

Description

(R)-Byakangelicin 2'-glucoside belongs to the class of organic compounds known as 5-methoxypsoralens. These are psoralens containing a methoxy group attached at the C5 position of the psoralen group (R)-Byakangelicin 2'-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)-byakangelicin 2'-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (R)-Byakangelicin 2'-glucoside.

Structure

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


  Mrv0541 05061310492D          

 35 38  0  0  0  0            999 V2000
    1.1270    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.9980    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
   -0.7145   -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
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    2.1434    6.1875    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
    2.8579    4.9500    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
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    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
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    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   -1.2375    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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
  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
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 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 14  2  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
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 29 23  1  0  0  0  0
 30  3  1  0  0  0  0
 30 18  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 21  1  0  0  0  0
 33 12  1  0  0  0  0
 33 22  1  0  0  0  0
 34 13  1  0  0  0  0
 34 22  1  0  0  0  0
 35 14  1  0  0  0  0
 35 20  1  0  0  0  0
M  END

HMDB0039070
     RDKit          3D
(R)-Byakangelicin 2'-glucoside
 63 66  0  0  0  0  0  0  0  0999 V2000
   -7.5253    0.8286    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7290   -0.3434    0.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3727   -0.2248    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8332   -0.2917    1.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3578   -0.4636    2.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2714   -0.4397    3.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1676   -0.2655    3.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4882   -0.1759    1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411    0.0127    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750    0.1201    0.8877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868    0.2224    1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606   -0.3217   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812   -0.0636    0.3252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231    0.5713   -0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9311   -0.1935   -1.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0900   -0.1387   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9302   -0.6256    0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2035   -0.5095    1.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7435    1.2334   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2294    1.5447    0.7234 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061    2.2705   -0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1568    3.5272   -0.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602    1.9408   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4007    2.8868   -0.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7679   -1.8296    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5640   -2.4137   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -2.4949   -0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067   -2.1906    1.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268    0.0769   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    0.2522   -1.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9491    0.3228   -2.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024    0.4925   -3.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2999    0.2134   -3.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1281    0.0274   -2.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5796   -0.0413   -0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2281    0.9090   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9251    1.7548    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1254    0.8147    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3985   -0.5868    3.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2905   -0.5436    4.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1906   -0.2889    2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2437    1.2938    1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456   -0.0026   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753    0.6919   -1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8181   -0.8360   -0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1867   -0.0133    1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6836   -1.7057    0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7824   -1.1485    1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5821    1.2743   -1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410    2.4711    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196    2.2645   -2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532    4.2549   -1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564    2.1516    0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361    2.7797   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843   -3.5065   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2107   -2.4755    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -2.0209   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -2.5340   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273   -3.5720   -0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071   -1.9533   -1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216   -3.1941    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6828    0.2726   -4.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1993   -0.0677   -2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  9 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35  3  1  0
  8  4  1  0
 23 14  1  0
 35 29  2  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  6 40  1  0
 11 41  1  0
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 12 43  1  0
 14 44  1  0
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 27 58  1  0
 27 59  1  0
 27 60  1  0
 28 61  1  0
 33 62  1  0
 34 63  1  0
M  END


  Mrv0541 05061310492D          

 35 38  0  0  0  0            999 V2000
    1.1270    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.9980    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
   -0.7145   -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
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    2.1434    6.1875    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
    2.8579    4.9500    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
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    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
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    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   -1.2375    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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
  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
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 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 23  1  0  0  0  0
 30  3  1  0  0  0  0
 30 18  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 21  1  0  0  0  0
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 34 13  1  0  0  0  0
 34 22  1  0  0  0  0
 35 14  1  0  0  0  0
 35 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039070

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2C=CC(=O)OC2=C(OCC(OC2OC(CO)C(O)C(O)C2O)C(C)(C)O)C2=C1C=CO2

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

> <INCHI_KEY>
STMLLOJFOZJAEK-UHFFFAOYSA-N

> <FORMULA>
C23H28O12

> <MOLECULAR_WEIGHT>
496.4612

> <EXACT_MASS>
496.15807636

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
48.801981080168616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
-0.7669804219999992

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.166555047391075

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20633125394767

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835652291736

> <JCHEM_POLAR_SURFACE_AREA>
177.51

> <JCHEM_REFRACTIVITY>
117.04119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039070
     RDKit          3D
(R)-Byakangelicin 2'-glucoside
 63 66  0  0  0  0  0  0  0  0999 V2000
   -7.5253    0.8286    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7290   -0.3434    0.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3727   -0.2248    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8332   -0.2917    1.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3578   -0.4636    2.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2714   -0.4397    3.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1676   -0.2655    3.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4882   -0.1759    1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411    0.0127    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750    0.1201    0.8877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868    0.2224    1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606   -0.3217   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812   -0.0636    0.3252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231    0.5713   -0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9311   -0.1935   -1.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0900   -0.1387   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9302   -0.6256    0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2035   -0.5095    1.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7435    1.2334   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2294    1.5447    0.7234 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061    2.2705   -0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1568    3.5272   -0.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602    1.9408   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4007    2.8868   -0.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7679   -1.8296    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5640   -2.4137   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -2.4949   -0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067   -2.1906    1.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268    0.0769   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    0.2522   -1.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9491    0.3228   -2.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024    0.4925   -3.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2999    0.2134   -3.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1281    0.0274   -2.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5796   -0.0413   -0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2281    0.9090   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9251    1.7548    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1254    0.8147    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3985   -0.5868    3.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2905   -0.5436    4.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1906   -0.2889    2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2437    1.2938    1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456   -0.0026   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753    0.6919   -1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8181   -0.8360   -0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1867   -0.0133    1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6836   -1.7057    0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7824   -1.1485    1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5821    1.2743   -1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410    2.4711    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196    2.2645   -2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532    4.2549   -1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564    2.1516    0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361    2.7797   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843   -3.5065   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2107   -2.4755    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -2.0209   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -2.5340   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273   -3.5720   -0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071   -1.9533   -1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216   -3.1941    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6828    0.2726   -4.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1993   -0.0677   -2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  9 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35  3  1  0
  8  4  1  0
 23 14  1  0
 35 29  2  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  6 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 26 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 27 59  1  0
 27 60  1  0
 28 61  1  0
 33 62  1  0
 34 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   8.264   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564   5.596   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   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       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   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       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   6.160   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       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   9.240   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       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.668   8.470   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  -2.310   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   3.850   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.334   2.310   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   34                                                  
CONECT   14    5   25   35                                                  
CONECT   15   12   16   26                                                  
CONECT   16   15   17   27                                                  
CONECT   17   16   22   28                                                  
CONECT   18   10   11   30                                                  
CONECT   19   11   21   31                                                  
CONECT   20   10   21   35                                                  
CONECT   21   19   20   32                                                  
CONECT   22   17   33   34                                                  
CONECT   23    1    2   13   29                                             
CONECT   24    8                                                            
CONECT   25   14                                                            
CONECT   26   15                                                            
CONECT   27   16                                                            
CONECT   28   17                                                            
CONECT   29   23                                                            
CONECT   30    3   18                                                       
CONECT   31    7   19                                                       
CONECT   32    9   21                                                       
CONECT   33   12   22                                                       
CONECT   34   13   22                                                       
CONECT   35   14   20                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0039070
HETATM    1  C1  UNL     1      -7.525   0.829   0.272  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.729  -0.343   0.232  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.373  -0.225   0.386  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.833  -0.292   1.648  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.358  -0.464   2.920  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.271  -0.440   3.790  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.168  -0.265   3.093  1.00  0.00           O  
HETATM    8  C6  UNL     1      -3.488  -0.176   1.818  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.641   0.013   0.706  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.375   0.120   0.888  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.087   0.222   1.072  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.861  -0.322  -0.002  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.181  -0.064   0.325  1.00  0.00           O  
HETATM   14  C10 UNL     1       2.923   0.571  -0.641  1.00  0.00           C  
HETATM   15  O5  UNL     1       3.931  -0.194  -1.174  1.00  0.00           O  
HETATM   16  C11 UNL     1       5.090  -0.139  -0.442  1.00  0.00           C  
HETATM   17  C12 UNL     1       4.930  -0.626   0.953  1.00  0.00           C  
HETATM   18  O6  UNL     1       6.203  -0.510   1.565  1.00  0.00           O  
HETATM   19  C13 UNL     1       5.743   1.233  -0.539  1.00  0.00           C  
HETATM   20  O7  UNL     1       6.229   1.545   0.723  1.00  0.00           O  
HETATM   21  C14 UNL     1       4.706   2.271  -0.912  1.00  0.00           C  
HETATM   22  O8  UNL     1       5.157   3.527  -0.532  1.00  0.00           O  
HETATM   23  C15 UNL     1       3.360   1.941  -0.319  1.00  0.00           C  
HETATM   24  O9  UNL     1       2.401   2.887  -0.750  1.00  0.00           O  
HETATM   25  C16 UNL     1       0.768  -1.830   0.070  1.00  0.00           C  
HETATM   26  C17 UNL     1      -0.564  -2.414  -0.203  1.00  0.00           C  
HETATM   27  C18 UNL     1       1.812  -2.495  -0.805  1.00  0.00           C  
HETATM   28  O10 UNL     1       1.107  -2.191   1.397  1.00  0.00           O  
HETATM   29  C19 UNL     1      -3.227   0.077  -0.571  1.00  0.00           C  
HETATM   30  O11 UNL     1      -2.460   0.252  -1.609  1.00  0.00           O  
HETATM   31  C20 UNL     1      -2.949   0.323  -2.842  1.00  0.00           C  
HETATM   32  O12 UNL     1      -2.202   0.493  -3.841  1.00  0.00           O  
HETATM   33  C21 UNL     1      -4.300   0.213  -3.087  1.00  0.00           C  
HETATM   34  C22 UNL     1      -5.128   0.027  -2.000  1.00  0.00           C  
HETATM   35  C23 UNL     1      -4.580  -0.041  -0.725  1.00  0.00           C  
HETATM   36  H1  UNL     1      -8.228   0.909  -0.566  1.00  0.00           H  
HETATM   37  H2  UNL     1      -6.925   1.755   0.314  1.00  0.00           H  
HETATM   38  H3  UNL     1      -8.125   0.815   1.227  1.00  0.00           H  
HETATM   39  H4  UNL     1      -6.398  -0.587   3.142  1.00  0.00           H  
HETATM   40  H5  UNL     1      -4.291  -0.544   4.866  1.00  0.00           H  
HETATM   41  H6  UNL     1       0.191  -0.289   2.067  1.00  0.00           H  
HETATM   42  H7  UNL     1       0.244   1.294   1.319  1.00  0.00           H  
HETATM   43  H8  UNL     1       0.546  -0.003  -0.999  1.00  0.00           H  
HETATM   44  H9  UNL     1       2.175   0.692  -1.499  1.00  0.00           H  
HETATM   45  H10 UNL     1       5.818  -0.836  -0.954  1.00  0.00           H  
HETATM   46  H11 UNL     1       4.187  -0.013   1.485  1.00  0.00           H  
HETATM   47  H12 UNL     1       4.684  -1.706   0.912  1.00  0.00           H  
HETATM   48  H13 UNL     1       6.782  -1.148   1.061  1.00  0.00           H  
HETATM   49  H14 UNL     1       6.582   1.274  -1.251  1.00  0.00           H  
HETATM   50  H15 UNL     1       6.541   2.471   0.782  1.00  0.00           H  
HETATM   51  H16 UNL     1       4.620   2.265  -2.018  1.00  0.00           H  
HETATM   52  H17 UNL     1       4.753   4.255  -1.090  1.00  0.00           H  
HETATM   53  H18 UNL     1       3.456   2.152   0.770  1.00  0.00           H  
HETATM   54  H19 UNL     1       2.336   2.780  -1.732  1.00  0.00           H  
HETATM   55  H20 UNL     1      -0.384  -3.506  -0.463  1.00  0.00           H  
HETATM   56  H21 UNL     1      -1.211  -2.476   0.693  1.00  0.00           H  
HETATM   57  H22 UNL     1      -1.069  -2.021  -1.106  1.00  0.00           H  
HETATM   58  H23 UNL     1       2.798  -2.534  -0.307  1.00  0.00           H  
HETATM   59  H24 UNL     1       1.527  -3.572  -0.981  1.00  0.00           H  
HETATM   60  H25 UNL     1       1.907  -1.953  -1.745  1.00  0.00           H  
HETATM   61  H26 UNL     1       1.222  -3.194   1.410  1.00  0.00           H  
HETATM   62  H27 UNL     1      -4.683   0.273  -4.095  1.00  0.00           H  
HETATM   63  H28 UNL     1      -6.199  -0.068  -2.108  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    6   39
CONECT    6    7   40
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   29
CONECT   10   11
CONECT   11   12   41   42
CONECT   12   13   25   43
CONECT   13   14
CONECT   14   15   23   44
CONECT   15   16
CONECT   16   17   19   45
CONECT   17   18   46   47
CONECT   18   48
CONECT   19   20   21   49
CONECT   20   50
CONECT   21   22   23   51
CONECT   22   52
CONECT   23   24   53
CONECT   24   54
CONECT   25   26   27   28
CONECT   26   55   56   57
CONECT   27   58   59   60
CONECT   28   61
CONECT   29   30   35   35
CONECT   30   31
CONECT   31   32   32   33
CONECT   33   34   34   62
CONECT   34   35   63
END

HMDB0039070
     RDKit          3D
(R)-Byakangelicin 2'-glucoside
 63 66  0  0  0  0  0  0  0  0999 V2000
   -7.5253    0.8286    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7290   -0.3434    0.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3727   -0.2248    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8332   -0.2917    1.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3578   -0.4636    2.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2714   -0.4397    3.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1676   -0.2655    3.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4882   -0.1759    1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411    0.0127    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750    0.1201    0.8877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868    0.2224    1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606   -0.3217   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812   -0.0636    0.3252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231    0.5713   -0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9311   -0.1935   -1.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0900   -0.1387   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9302   -0.6256    0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2035   -0.5095    1.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7435    1.2334   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2294    1.5447    0.7234 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061    2.2705   -0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1568    3.5272   -0.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602    1.9408   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4007    2.8868   -0.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7679   -1.8296    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5640   -2.4137   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -2.4949   -0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067   -2.1906    1.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268    0.0769   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    0.2522   -1.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9491    0.3228   -2.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024    0.4925   -3.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2999    0.2134   -3.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1281    0.0274   -2.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5796   -0.0413   -0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2281    0.9090   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9251    1.7548    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1254    0.8147    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3985   -0.5868    3.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2905   -0.5436    4.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1906   -0.2889    2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2437    1.2938    1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456   -0.0026   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753    0.6919   -1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8181   -0.8360   -0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1867   -0.0133    1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6836   -1.7057    0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7824   -1.1485    1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5821    1.2743   -1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410    2.4711    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196    2.2645   -2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532    4.2549   -1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564    2.1516    0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361    2.7797   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843   -3.5065   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2107   -2.4755    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -2.0209   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -2.5340   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273   -3.5720   -0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071   -1.9533   -1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216   -3.1941    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6828    0.2726   -4.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1993   -0.0677   -2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  9 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35  3  1  0
  8  4  1  0
 23 14  1  0
 35 29  2  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  6 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 26 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 27 59  1  0
 27 60  1  0
 28 61  1  0
 33 62  1  0
 34 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

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=C2C=CC(=O)OC2=C(OCC(OC2OC(CO)C(O)C(O)C2O)C(C)(C)O)C2=C1C=CO2

InChI Identifier

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

InChI Key

STMLLOJFOZJAEK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5-methoxypsoralens. These are psoralens containing a methoxy group attached at the C5 position of the psoralen group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

5-methoxypsoralens

Alternative Parents

Substituents

5-methoxypsoralen
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Benzofuran
Anisole
Alkyl aryl ether
Pyranone
Benzenoid
Monosaccharide
Pyran
Oxane
Heteroaromatic compound
Furan
Tertiary alcohol
Secondary alcohol
Lactone
Organoheterocyclic compound
Acetal
Ether
Oxacycle
Polyol
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Primary 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: HMDB0039070)
Cytoplasm (HMDB: HMDB0039070)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039070)

Source

Exogenous

Food

Food (HMDB: HMDB0039070)

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: HMDB0039070)

Not Available

Nutrient (HMDB: HMDB0039070)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	111 - 114 °C	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	1.82 g/L	ALOGPS
logP	0.13	ALOGPS
logP	-0.77	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	12.21	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	48.8 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]+	210.664	31661259
DarkChem	[M-H]-	206.835	31661259
DeepCCS	[M+H]+	208.132	30932474
DeepCCS	[M-H]-	205.774	30932474
DeepCCS	[M-2H]-	239.01	30932474
DeepCCS	[M+Na]+	214.225	30932474
AllCCS	[M+H]+	212.5	32859911
AllCCS	[M+H-H2O]+	210.5	32859911
AllCCS	[M+NH4]+	214.2	32859911
AllCCS	[M+Na]+	214.7	32859911
AllCCS	[M-H]-	209.2	32859911
AllCCS	[M+Na-2H]-	210.3	32859911
AllCCS	[M+HCOO]-	211.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(R)-Byakangelicin 2'-glucoside	COC1=C2C=CC(=O)OC2=C(OCC(OC2OC(CO)C(O)C(O)C2O)C(C)(C)O)C2=C1C=CO2	4199.1	Standard polar	33892256
(R)-Byakangelicin 2'-glucoside	COC1=C2C=CC(=O)OC2=C(OCC(OC2OC(CO)C(O)C(O)C2O)C(C)(C)O)C2=C1C=CO2	3719.5	Standard non polar	33892256
(R)-Byakangelicin 2'-glucoside	COC1=C2C=CC(=O)OC2=C(OCC(OC2OC(CO)C(O)C(O)C2O)C(C)(C)O)C2=C1C=CO2	4221.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(R)-Byakangelicin 2'-glucoside,1TMS,isomer #1	COC1=C2C=COC2=C(OCC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(C)(C)O)C2=C1C=CC(=O)O2	4022.9	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,1TMS,isomer #2	COC1=C2C=COC2=C(OCC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(C)(C)O)C2=C1C=CC(=O)O2	3988.6	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,1TMS,isomer #3	COC1=C2C=COC2=C(OCC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(C)(C)O)C2=C1C=CC(=O)O2	3953.7	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,1TMS,isomer #4	COC1=C2C=COC2=C(OCC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(C)(C)O)C2=C1C=CC(=O)O2	3971.8	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,1TMS,isomer #5	COC1=C2C=COC2=C(OCC(OC2OC(CO)C(O)C(O)C2O)C(C)(C)O[Si](C)(C)C)C2=C1C=CC(=O)O2	4108.7	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,2TMS,isomer #1	COC1=C2C=COC2=C(OCC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(C)(C)O)C2=C1C=CC(=O)O2	3917.9	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,2TMS,isomer #10	COC1=C2C=COC2=C(OCC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C2=C1C=CC(=O)O2	3960.1	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,2TMS,isomer #2	COC1=C2C=COC2=C(OCC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(C)(C)O)C2=C1C=CC(=O)O2	3891.8	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,2TMS,isomer #3	COC1=C2C=COC2=C(OCC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(C)(C)O)C2=C1C=CC(=O)O2	3898.4	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,2TMS,isomer #4	COC1=C2C=COC2=C(OCC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(C)(C)O[Si](C)(C)C)C2=C1C=CC(=O)O2	3999.5	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,2TMS,isomer #5	COC1=C2C=COC2=C(OCC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)(C)O)C2=C1C=CC(=O)O2	3880.5	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,2TMS,isomer #6	COC1=C2C=COC2=C(OCC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)(C)O)C2=C1C=CC(=O)O2	3874.9	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,2TMS,isomer #7	COC1=C2C=COC2=C(OCC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(C)(C)O[Si](C)(C)C)C2=C1C=CC(=O)O2	3974.6	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,2TMS,isomer #8	COC1=C2C=COC2=C(OCC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C)O)C2=C1C=CC(=O)O2	3893.4	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,2TMS,isomer #9	COC1=C2C=COC2=C(OCC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(C)(C)O[Si](C)(C)C)C2=C1C=CC(=O)O2	3944.2	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,3TMS,isomer #1	COC1=C2C=COC2=C(OCC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)(C)O)C2=C1C=CC(=O)O2	3837.1	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,3TMS,isomer #10	COC1=C2C=COC2=C(OCC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C2=C1C=CC(=O)O2	3874.4	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,3TMS,isomer #2	COC1=C2C=COC2=C(OCC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)(C)O)C2=C1C=CC(=O)O2	3839.9	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,3TMS,isomer #3	COC1=C2C=COC2=C(OCC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(C)(C)O[Si](C)(C)C)C2=C1C=CC(=O)O2	3894.5	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,3TMS,isomer #4	COC1=C2C=COC2=C(OCC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C)O)C2=C1C=CC(=O)O2	3840.9	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,3TMS,isomer #5	COC1=C2C=COC2=C(OCC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(C)(C)O[Si](C)(C)C)C2=C1C=CC(=O)O2	3884.1	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,3TMS,isomer #6	COC1=C2C=COC2=C(OCC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C2=C1C=CC(=O)O2	3872.6	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,3TMS,isomer #7	COC1=C2C=COC2=C(OCC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C)O)C2=C1C=CC(=O)O2	3854.2	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,3TMS,isomer #8	COC1=C2C=COC2=C(OCC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)(C)O[Si](C)(C)C)C2=C1C=CC(=O)O2	3870.6	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,3TMS,isomer #9	COC1=C2C=COC2=C(OCC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C2=C1C=CC(=O)O2	3858.1	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,4TMS,isomer #1	COC1=C2C=COC2=C(OCC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C)O)C2=C1C=CC(=O)O2	3801.3	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,4TMS,isomer #2	COC1=C2C=COC2=C(OCC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)(C)O[Si](C)(C)C)C2=C1C=CC(=O)O2	3823.1	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,4TMS,isomer #3	COC1=C2C=COC2=C(OCC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C2=C1C=CC(=O)O2	3832.1	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,4TMS,isomer #4	COC1=C2C=COC2=C(OCC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C2=C1C=CC(=O)O2	3823.9	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,4TMS,isomer #5	COC1=C2C=COC2=C(OCC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C2=C1C=CC(=O)O2	3826.0	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,5TMS,isomer #1	COC1=C2C=COC2=C(OCC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C2=C1C=CC(=O)O2	3806.3	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,1TBDMS,isomer #1	COC1=C2C=COC2=C(OCC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(C)(C)O)C2=C1C=CC(=O)O2	4246.9	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,1TBDMS,isomer #2	COC1=C2C=COC2=C(OCC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(C)(C)O)C2=C1C=CC(=O)O2	4259.6	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,1TBDMS,isomer #3	COC1=C2C=COC2=C(OCC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)(C)O)C2=C1C=CC(=O)O2	4237.9	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,1TBDMS,isomer #4	COC1=C2C=COC2=C(OCC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)(C)O)C2=C1C=CC(=O)O2	4231.4	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,1TBDMS,isomer #5	COC1=C2C=COC2=C(OCC(OC2OC(CO)C(O)C(O)C2O)C(C)(C)O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)O2	4338.2	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,2TBDMS,isomer #1	COC1=C2C=COC2=C(OCC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(C)(C)O)C2=C1C=CC(=O)O2	4369.5	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,2TBDMS,isomer #10	COC1=C2C=COC2=C(OCC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)O2	4430.3	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,2TBDMS,isomer #2	COC1=C2C=COC2=C(OCC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)(C)O)C2=C1C=CC(=O)O2	4362.0	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,2TBDMS,isomer #3	COC1=C2C=COC2=C(OCC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)(C)O)C2=C1C=CC(=O)O2	4348.5	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,2TBDMS,isomer #4	COC1=C2C=COC2=C(OCC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(C)(C)O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)O2	4419.1	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,2TBDMS,isomer #5	COC1=C2C=COC2=C(OCC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)(C)O)C2=C1C=CC(=O)O2	4367.9	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,2TBDMS,isomer #6	COC1=C2C=COC2=C(OCC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)(C)O)C2=C1C=CC(=O)O2	4369.2	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,2TBDMS,isomer #7	COC1=C2C=COC2=C(OCC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(C)(C)O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)O2	4454.3	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,2TBDMS,isomer #8	COC1=C2C=COC2=C(OCC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(C)(C)O)C2=C1C=CC(=O)O2	4379.8	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,2TBDMS,isomer #9	COC1=C2C=COC2=C(OCC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)(C)O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)O2	4435.1	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,3TBDMS,isomer #1	COC1=C2C=COC2=C(OCC(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)C(C)(C)O)C2=C1C=CC(=O)O2	4481.2	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,3TBDMS,isomer #10	COC1=C2C=COC2=C(OCC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)O2	4546.6	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,3TBDMS,isomer #2	COC1=C2C=COC2=C(OCC(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)C(C)(C)O)C2=C1C=CC(=O)O2	4482.3	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,3TBDMS,isomer #3	COC1=C2C=COC2=C(OCC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(C)(C)O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)O2	4545.4	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,3TBDMS,isomer #4	COC1=C2C=COC2=C(OCC(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)C(C)(C)O)C2=C1C=CC(=O)O2	4476.6	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,3TBDMS,isomer #5	COC1=C2C=COC2=C(OCC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)(C)O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)O2	4533.4	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,3TBDMS,isomer #6	COC1=C2C=COC2=C(OCC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)O2	4514.8	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,3TBDMS,isomer #7	COC1=C2C=COC2=C(OCC(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)C(C)(C)O)C2=C1C=CC(=O)O2	4474.1	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,3TBDMS,isomer #8	COC1=C2C=COC2=C(OCC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)(C)O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)O2	4539.5	Semi standard non polar	33892256
(R)-Byakangelicin 2'-glucoside,3TBDMS,isomer #9	COC1=C2C=COC2=C(OCC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)O2	4549.4	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)-Byakangelicin 2'-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9210600000-640a7527bd8d24752491	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Byakangelicin 2'-glucoside GC-MS (2 TMS) - 70eV, Positive	splash10-0a6r-9231026000-8902c058b3f27fc4256d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Byakangelicin 2'-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)-Byakangelicin 2'-glucoside 10V, Positive-QTOF	splash10-00n1-0129800000-bfd3a27d1c26a0ddd158	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Byakangelicin 2'-glucoside 20V, Positive-QTOF	splash10-014r-0229100000-909f969c03ddf0450bd2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Byakangelicin 2'-glucoside 40V, Positive-QTOF	splash10-0159-2397000000-229abfa5957d97e2ccb4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Byakangelicin 2'-glucoside 10V, Negative-QTOF	splash10-001j-1354900000-26514e7b99cfe5ff3223	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Byakangelicin 2'-glucoside 20V, Negative-QTOF	splash10-001i-0292100000-f1c7ae040ac8745a3f22	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Byakangelicin 2'-glucoside 40V, Negative-QTOF	splash10-001r-2491000000-7137a7f3615797bb225c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Byakangelicin 2'-glucoside 10V, Negative-QTOF	splash10-0002-0104900000-8fcd0820b958860d9acb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Byakangelicin 2'-glucoside 20V, Negative-QTOF	splash10-0kaj-3392500000-53d1cfe63b5da3118e70	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Byakangelicin 2'-glucoside 40V, Negative-QTOF	splash10-03di-3190000000-8247f41ae35333bc4462	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Byakangelicin 2'-glucoside 10V, Positive-QTOF	splash10-015j-0159400000-efbf295e74ad39666273	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Byakangelicin 2'-glucoside 20V, Positive-QTOF	splash10-001i-1292000000-0b08179f55206290343a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Byakangelicin 2'-glucoside 40V, Positive-QTOF	splash10-001i-5397400000-4492fc50a72f3c2b5aff	2021-09-22	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

FDB018569

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

131752535

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 (R)-Byakangelicin 2'-glucoside (HMDB0039070)

MOL for HMDB0039070 ((R)-Byakangelicin 2'-glucoside)

3D MOL for HMDB0039070 ((R)-Byakangelicin 2'-glucoside)

3D SDF for HMDB0039070 ((R)-Byakangelicin 2'-glucoside)

3D-SDF for HMDB0039070 ((R)-Byakangelicin 2'-glucoside)

PDB for HMDB0039070 ((R)-Byakangelicin 2'-glucoside)

3D PDB for HMDB0039070 ((R)-Byakangelicin 2'-glucoside)

SMILES for HMDB0039070 ((R)-Byakangelicin 2'-glucoside)

INCHI for HMDB0039070 ((R)-Byakangelicin 2'-glucoside)

Structure for HMDB0039070 ((R)-Byakangelicin 2'-glucoside)

3D Structure for HMDB0039070 ((R)-Byakangelicin 2'-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra