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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:25:21 UTC

Update Date

2022-03-07 02:56:03 UTC

HMDB ID

HMDB0039069

Secondary Accession Numbers

HMDB39069

Metabolite Identification

Common Name

(R)-Byakangelicin 3'-glucoside

Description

(R)-Byakangelicin 3'-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 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)-byakangelicin 3'-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (R)-Byakangelicin 3'-glucoside.

Structure

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


  Mrv0541 05061310492D          

 35 38  0  0  0  0            999 V2000
    2.5559    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    4.4270    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
    4.2868    6.6000    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
    3.5724    6.1875    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
    2.8579    6.6000    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
    2.1434    5.3625    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
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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
    2.8579    7.4250    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
    1.4289    4.9500    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
    3.5724    5.3625    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
    2.8579    4.1250    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
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 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
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 23 13  1  0  0  0  0
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 34 20  1  0  0  0  0
 35 22  1  0  0  0  0
 35 23  1  0  0  0  0
M  END

HMDB0039069
     RDKit          3D
(R)-Byakangelicin 3'-glucoside
 63 66  0  0  0  0  0  0  0  0999 V2000
    8.0513    0.5207    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1224   -0.0464   -0.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7563    0.0577   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1145    1.1126   -0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5743    2.1715   -1.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4608    2.9032   -2.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080    2.3239   -1.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7463    1.2496   -0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298    0.2925   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705    0.4841   -0.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230   -0.0058   -0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6636    0.4031   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441   -0.0997   -1.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033   -0.0748    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559   -1.5601    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046    0.5488    1.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228    0.3370    1.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4513    0.0319    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0125    1.2568    0.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2061    1.0981   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1596    1.4882   -2.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445    0.7477   -2.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8299   -0.2527   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1993   -0.1459   -0.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7844   -0.7822    0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8235   -0.2543    1.6523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4570   -0.4475    1.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0045   -1.5374    2.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448   -0.7740    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235   -1.6366    1.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188   -2.6468    1.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828   -3.4481    2.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789   -2.8401    1.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6345   -1.9399    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -0.8761    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4394    1.4791    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6287    0.6230    1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9341   -0.1804    0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6002    2.3681   -2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5233    3.8114   -2.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    0.4704   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390   -1.0961   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868    1.5182   -0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957   -0.8860   -2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666   -2.1265    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306   -1.7213    0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0904   -1.9393    1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409   -0.1357    1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6453    0.6389    2.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903    1.5522    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475   -0.6010   -0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9304    1.8236   -0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0377    2.5680   -2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1754    1.2281   -2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815   -0.1482   -3.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4113   -1.0124   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5401   -1.0815   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9559   -1.8786    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1965   -2.3576    1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3354   -3.6769    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7205   -2.0215    0.8757 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
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  9 10  1  0
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 11 12  1  0
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 12 14  1  0
 14 15  1  0
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 25 26  1  0
 25 27  1  0
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  9 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
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 35  3  1  0
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 27 18  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
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 25 58  1  0
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 28 61  1  0
 33 62  1  0
 34 63  1  0
M  END


  Mrv0541 05061310492D          

 35 38  0  0  0  0            999 V2000
    2.5559    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    4.4270    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
    4.2868    6.6000    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
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    6.1875    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
    0.7145   -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
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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
    2.8579    7.4250    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
    1.4289    4.9500    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
    3.5724    5.3625    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
    2.8579    4.1250    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
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 27 15  1  0  0  0  0
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 31  7  1  0  0  0  0
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 34 14  1  0  0  0  0
 34 20  1  0  0  0  0
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 35 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039069

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
CVNASKZTCXDBBE-UHFFFAOYSA-N

> <FORMULA>
C23H28O12

> <MOLECULAR_WEIGHT>
496.4612

> <EXACT_MASS>
496.15807636

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
49.138892216798766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-0.7669804219999992

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.949454721195622

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.169576267987116

> <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>
1.63e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039069
     RDKit          3D
(R)-Byakangelicin 3'-glucoside
 63 66  0  0  0  0  0  0  0  0999 V2000
    8.0513    0.5207    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1224   -0.0464   -0.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7563    0.0577   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1145    1.1126   -0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5743    2.1715   -1.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4608    2.9032   -2.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080    2.3239   -1.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7463    1.2496   -0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298    0.2925   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705    0.4841   -0.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230   -0.0058   -0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6636    0.4031   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441   -0.0997   -1.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033   -0.0748    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559   -1.5601    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046    0.5488    1.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228    0.3370    1.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4513    0.0319    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0125    1.2568    0.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2061    1.0981   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1596    1.4882   -2.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445    0.7477   -2.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8299   -0.2527   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1993   -0.1459   -0.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7844   -0.7822    0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8235   -0.2543    1.6523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4570   -0.4475    1.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0045   -1.5374    2.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448   -0.7740    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235   -1.6366    1.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188   -2.6468    1.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828   -3.4481    2.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789   -2.8401    1.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6345   -1.9399    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -0.8761    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4394    1.4791    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6287    0.6230    1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9341   -0.1804    0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6002    2.3681   -2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5233    3.8114   -2.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    0.4704   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390   -1.0961   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868    1.5182   -0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957   -0.8860   -2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666   -2.1265    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306   -1.7213    0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0904   -1.9393    1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409   -0.1357    1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6453    0.6389    2.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903    1.5522    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475   -0.6010   -0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9304    1.8236   -0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0377    2.5680   -2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1754    1.2281   -2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815   -0.1482   -3.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4113   -1.0124   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5401   -1.0815   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9559   -1.8786    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5650   -0.0769    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5851    0.4057    2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1965   -2.3576    1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3354   -3.6769    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7205   -2.0215    0.8757 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
 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  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
 27 18  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
 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
 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       4.771   5.596   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.231   8.264   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       8.002  12.320   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       6.668  11.550   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       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  10.010   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       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.002  13.860   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334   6.930   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       5.335  13.860   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667  12.320   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667   9.240   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       6.668  10.010   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       5.335   7.700   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   30                                                  
CONECT   19   11   21   31                                                  
CONECT   20   10   21   34                                                  
CONECT   21   19   20   32                                                  
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   18                                                       
CONECT   31    7   19                                                       
CONECT   32    9   21                                                       
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    HMDB0039069
HETATM    1  C1  UNL     1       8.051   0.521   0.406  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.122  -0.046  -0.480  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.756   0.058  -0.366  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.115   1.113  -0.976  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.574   2.171  -1.736  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.461   2.903  -2.069  1.00  0.00           C  
HETATM    7  O2  UNL     1       3.408   2.324  -1.547  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.746   1.250  -0.884  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.030   0.293  -0.157  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.671   0.484  -0.102  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.723  -0.006  -0.997  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.664   0.403  -0.633  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.544  -0.100  -1.560  1.00  0.00           O  
HETATM   14  C10 UNL     1      -1.103  -0.075   0.747  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.856  -1.560   0.815  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.105   0.549   1.728  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.323   0.337   1.106  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.451   0.032   0.463  1.00  0.00           C  
HETATM   19  O6  UNL     1      -4.012   1.257   0.010  1.00  0.00           O  
HETATM   20  C14 UNL     1      -5.206   1.098  -0.637  1.00  0.00           C  
HETATM   21  C15 UNL     1      -5.160   1.488  -2.095  1.00  0.00           C  
HETATM   22  O7  UNL     1      -4.244   0.748  -2.825  1.00  0.00           O  
HETATM   23  C16 UNL     1      -5.830  -0.253  -0.531  1.00  0.00           C  
HETATM   24  O8  UNL     1      -7.199  -0.146  -0.868  1.00  0.00           O  
HETATM   25  C17 UNL     1      -5.784  -0.782   0.885  1.00  0.00           C  
HETATM   26  O9  UNL     1      -6.823  -0.254   1.652  1.00  0.00           O  
HETATM   27  C18 UNL     1      -4.457  -0.448   1.520  1.00  0.00           C  
HETATM   28  O10 UNL     1      -4.005  -1.537   2.215  1.00  0.00           O  
HETATM   29  C19 UNL     1       3.645  -0.774   0.464  1.00  0.00           C  
HETATM   30  O11 UNL     1       2.923  -1.637   1.129  1.00  0.00           O  
HETATM   31  C20 UNL     1       3.519  -2.647   1.716  1.00  0.00           C  
HETATM   32  O12 UNL     1       2.783  -3.448   2.342  1.00  0.00           O  
HETATM   33  C21 UNL     1       4.879  -2.840   1.662  1.00  0.00           C  
HETATM   34  C22 UNL     1       5.634  -1.940   0.967  1.00  0.00           C  
HETATM   35  C23 UNL     1       5.018  -0.876   0.348  1.00  0.00           C  
HETATM   36  H1  UNL     1       8.439   1.479   0.043  1.00  0.00           H  
HETATM   37  H2  UNL     1       7.629   0.623   1.414  1.00  0.00           H  
HETATM   38  H3  UNL     1       8.934  -0.180   0.457  1.00  0.00           H  
HETATM   39  H4  UNL     1       6.600   2.368  -2.002  1.00  0.00           H  
HETATM   40  H5  UNL     1       4.523   3.811  -2.676  1.00  0.00           H  
HETATM   41  H6  UNL     1       0.937   0.470  -1.990  1.00  0.00           H  
HETATM   42  H7  UNL     1       0.839  -1.096  -1.177  1.00  0.00           H  
HETATM   43  H8  UNL     1      -0.687   1.518  -0.663  1.00  0.00           H  
HETATM   44  H9  UNL     1      -1.196  -0.886  -2.042  1.00  0.00           H  
HETATM   45  H10 UNL     1      -1.367  -2.127   0.019  1.00  0.00           H  
HETATM   46  H11 UNL     1       0.231  -1.721   0.662  1.00  0.00           H  
HETATM   47  H12 UNL     1      -1.090  -1.939   1.831  1.00  0.00           H  
HETATM   48  H13 UNL     1       0.741  -0.136   1.938  1.00  0.00           H  
HETATM   49  H14 UNL     1      -0.645   0.639   2.692  1.00  0.00           H  
HETATM   50  H15 UNL     1       0.190   1.552   1.411  1.00  0.00           H  
HETATM   51  H16 UNL     1      -3.448  -0.601  -0.413  1.00  0.00           H  
HETATM   52  H17 UNL     1      -5.930   1.824  -0.161  1.00  0.00           H  
HETATM   53  H18 UNL     1      -5.038   2.568  -2.259  1.00  0.00           H  
HETATM   54  H19 UNL     1      -6.175   1.228  -2.515  1.00  0.00           H  
HETATM   55  H20 UNL     1      -4.582  -0.148  -3.066  1.00  0.00           H  
HETATM   56  H21 UNL     1      -5.411  -1.012  -1.209  1.00  0.00           H  
HETATM   57  H22 UNL     1      -7.540  -1.082  -0.804  1.00  0.00           H  
HETATM   58  H23 UNL     1      -5.956  -1.879   0.834  1.00  0.00           H  
HETATM   59  H24 UNL     1      -7.565  -0.077   1.023  1.00  0.00           H  
HETATM   60  H25 UNL     1      -4.585   0.406   2.218  1.00  0.00           H  
HETATM   61  H26 UNL     1      -4.196  -2.358   1.697  1.00  0.00           H  
HETATM   62  H27 UNL     1       5.335  -3.677   2.153  1.00  0.00           H  
HETATM   63  H28 UNL     1       6.721  -2.021   0.876  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   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
CONECT   31   32   32   33
CONECT   33   34   34   62
CONECT   34   35   63
END

HMDB0039069
     RDKit          3D
(R)-Byakangelicin 3'-glucoside
 63 66  0  0  0  0  0  0  0  0999 V2000
    8.0513    0.5207    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1224   -0.0464   -0.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7563    0.0577   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1145    1.1126   -0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5743    2.1715   -1.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4608    2.9032   -2.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080    2.3239   -1.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7463    1.2496   -0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298    0.2925   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705    0.4841   -0.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230   -0.0058   -0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6636    0.4031   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441   -0.0997   -1.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033   -0.0748    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559   -1.5601    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046    0.5488    1.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228    0.3370    1.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4513    0.0319    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0125    1.2568    0.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2061    1.0981   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1596    1.4882   -2.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445    0.7477   -2.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8299   -0.2527   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1993   -0.1459   -0.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7844   -0.7822    0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8235   -0.2543    1.6523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4570   -0.4475    1.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0045   -1.5374    2.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448   -0.7740    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235   -1.6366    1.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188   -2.6468    1.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828   -3.4481    2.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789   -2.8401    1.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6345   -1.9399    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -0.8761    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4394    1.4791    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6287    0.6230    1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9341   -0.1804    0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6002    2.3681   -2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5233    3.8114   -2.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    0.4704   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390   -1.0961   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868    1.5182   -0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957   -0.8860   -2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666   -2.1265    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306   -1.7213    0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0904   -1.9393    1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409   -0.1357    1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6453    0.6389    2.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903    1.5522    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475   -0.6010   -0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9304    1.8236   -0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0377    2.5680   -2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1754    1.2281   -2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815   -0.1482   -3.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4113   -1.0124   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5401   -1.0815   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9559   -1.8786    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5650   -0.0769    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5851    0.4057    2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1965   -2.3576    1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3354   -3.6769    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7205   -2.0215    0.8757 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
 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  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
 27 18  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
 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
 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-(2-hydroxy-3-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy)-4-methoxy-7H-furo[3,2-g]chromen-7-one

Traditional Name

9-(2-hydroxy-3-methyl-3-{[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(O)C(C)(C)OC2OC(CO)C(O)C(O)C2O)C2=C1C=CO2

InChI Identifier

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

InChI Key

CVNASKZTCXDBBE-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
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: HMDB0039069)
Cytoplasm (HMDB: HMDB0039069)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039069)

Source

Exogenous

Food

Food (HMDB: HMDB0039069)

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: HMDB0039069)

Not Available

Nutrient (HMDB: HMDB0039069)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	170 - 173 °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	1.63 g/L	ALOGPS
logP	0.18	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]+	211.317	31661259
DarkChem	[M-H]-	207.833	31661259
DeepCCS	[M+H]+	207.994	30932474
DeepCCS	[M-H]-	205.636	30932474
DeepCCS	[M-2H]-	238.894	30932474
DeepCCS	[M+Na]+	214.121	30932474
AllCCS	[M+H]+	212.9	32859911
AllCCS	[M+H-H2O]+	210.9	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 Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(R)-Byakangelicin 3'-glucoside	COC1=C2C=CC(=O)OC2=C(OCC(O)C(C)(C)OC2OC(CO)C(O)C(O)C2O)C2=C1C=CO2	4119.1	Standard polar	33892256
(R)-Byakangelicin 3'-glucoside	COC1=C2C=CC(=O)OC2=C(OCC(O)C(C)(C)OC2OC(CO)C(O)C(O)C2O)C2=C1C=CO2	3739.5	Standard non polar	33892256
(R)-Byakangelicin 3'-glucoside	COC1=C2C=CC(=O)OC2=C(OCC(O)C(C)(C)OC2OC(CO)C(O)C(O)C2O)C2=C1C=CO2	4261.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(R)-Byakangelicin 3'-glucoside,1TMS,isomer #1	COC1=C2C=COC2=C(OCC(O[Si](C)(C)C)C(C)(C)OC2OC(CO)C(O)C(O)C2O)C2=C1C=CC(=O)O2	4100.0	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,1TMS,isomer #2	COC1=C2C=COC2=C(OCC(O)C(C)(C)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C2=C1C=CC(=O)O2	4038.9	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,1TMS,isomer #3	COC1=C2C=COC2=C(OCC(O)C(C)(C)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2=C1C=CC(=O)O2	4009.8	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,1TMS,isomer #4	COC1=C2C=COC2=C(OCC(O)C(C)(C)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2=C1C=CC(=O)O2	3966.1	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,1TMS,isomer #5	COC1=C2C=COC2=C(OCC(O)C(C)(C)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2=C1C=CC(=O)O2	3981.9	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,2TMS,isomer #1	COC1=C2C=COC2=C(OCC(O[Si](C)(C)C)C(C)(C)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C2=C1C=CC(=O)O2	3981.0	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,2TMS,isomer #10	COC1=C2C=COC2=C(OCC(O)C(C)(C)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1C=CC(=O)O2	3886.5	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,2TMS,isomer #2	COC1=C2C=COC2=C(OCC(O[Si](C)(C)C)C(C)(C)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2=C1C=CC(=O)O2	3958.9	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,2TMS,isomer #3	COC1=C2C=COC2=C(OCC(O[Si](C)(C)C)C(C)(C)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2=C1C=CC(=O)O2	3912.4	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,2TMS,isomer #4	COC1=C2C=COC2=C(OCC(O[Si](C)(C)C)C(C)(C)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2=C1C=CC(=O)O2	3936.6	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,2TMS,isomer #5	COC1=C2C=COC2=C(OCC(O)C(C)(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C2=C1C=CC(=O)O2	3913.4	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,2TMS,isomer #6	COC1=C2C=COC2=C(OCC(O)C(C)(C)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C2=C1C=CC(=O)O2	3880.4	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,2TMS,isomer #7	COC1=C2C=COC2=C(OCC(O)C(C)(C)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C2=C1C=CC(=O)O2	3892.3	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,2TMS,isomer #8	COC1=C2C=COC2=C(OCC(O)C(C)(C)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2=C1C=CC(=O)O2	3871.1	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,2TMS,isomer #9	COC1=C2C=COC2=C(OCC(O)C(C)(C)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2=C1C=CC(=O)O2	3868.7	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,3TMS,isomer #1	COC1=C2C=COC2=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=C1C=CC(=O)O2	3875.4	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,3TMS,isomer #10	COC1=C2C=COC2=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=C1C=CC(=O)O2	3836.8	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,3TMS,isomer #2	COC1=C2C=COC2=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=C1C=CC(=O)O2	3847.1	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,3TMS,isomer #3	COC1=C2C=COC2=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=C1C=CC(=O)O2	3858.4	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,3TMS,isomer #4	COC1=C2C=COC2=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=C1C=CC(=O)O2	3840.3	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,3TMS,isomer #5	COC1=C2C=COC2=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=C1C=CC(=O)O2	3844.4	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,3TMS,isomer #6	COC1=C2C=COC2=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=C1C=CC(=O)O2	3858.1	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,3TMS,isomer #7	COC1=C2C=COC2=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=C1C=CC(=O)O2	3819.9	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,3TMS,isomer #8	COC1=C2C=COC2=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=C1C=CC(=O)O2	3803.7	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,3TMS,isomer #9	COC1=C2C=COC2=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=C1C=CC(=O)O2	3828.6	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,4TMS,isomer #1	COC1=C2C=COC2=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=C1C=CC(=O)O2	3781.1	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,4TMS,isomer #2	COC1=C2C=COC2=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=C1C=CC(=O)O2	3772.7	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,4TMS,isomer #3	COC1=C2C=COC2=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=C1C=CC(=O)O2	3788.8	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,4TMS,isomer #4	COC1=C2C=COC2=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=C1C=CC(=O)O2	3802.6	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,4TMS,isomer #5	COC1=C2C=COC2=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=C1C=CC(=O)O2	3762.8	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,5TMS,isomer #1	COC1=C2C=COC2=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=C1C=CC(=O)O2	3751.9	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,1TBDMS,isomer #1	COC1=C2C=COC2=C(OCC(O[Si](C)(C)C(C)(C)C)C(C)(C)OC2OC(CO)C(O)C(O)C2O)C2=C1C=CC(=O)O2	4330.9	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,1TBDMS,isomer #2	COC1=C2C=COC2=C(OCC(O)C(C)(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C2=C1C=CC(=O)O2	4250.6	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,1TBDMS,isomer #3	COC1=C2C=COC2=C(OCC(O)C(C)(C)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2=C1C=CC(=O)O2	4275.4	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,1TBDMS,isomer #4	COC1=C2C=COC2=C(OCC(O)C(C)(C)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2=C1C=CC(=O)O2	4237.2	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,1TBDMS,isomer #5	COC1=C2C=COC2=C(OCC(O)C(C)(C)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)O2	4239.5	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,2TBDMS,isomer #1	COC1=C2C=COC2=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=C1C=CC(=O)O2	4414.8	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,2TBDMS,isomer #10	COC1=C2C=COC2=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=C1C=CC(=O)O2	4376.3	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,2TBDMS,isomer #2	COC1=C2C=COC2=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=C1C=CC(=O)O2	4428.8	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,2TBDMS,isomer #3	COC1=C2C=COC2=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=C1C=CC(=O)O2	4396.9	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,2TBDMS,isomer #4	COC1=C2C=COC2=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=C1C=CC(=O)O2	4399.9	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,2TBDMS,isomer #5	COC1=C2C=COC2=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=C1C=CC(=O)O2	4362.7	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,2TBDMS,isomer #6	COC1=C2C=COC2=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=C1C=CC(=O)O2	4348.6	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,2TBDMS,isomer #7	COC1=C2C=COC2=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=C1C=CC(=O)O2	4336.4	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,2TBDMS,isomer #8	COC1=C2C=COC2=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=C1C=CC(=O)O2	4357.6	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,2TBDMS,isomer #9	COC1=C2C=COC2=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=C1C=CC(=O)O2	4365.2	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,3TBDMS,isomer #1	COC1=C2C=COC2=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=C1C=CC(=O)O2	4504.1	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,3TBDMS,isomer #10	COC1=C2C=COC2=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=C1C=CC(=O)O2	4483.9	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,3TBDMS,isomer #2	COC1=C2C=COC2=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=C1C=CC(=O)O2	4494.7	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,3TBDMS,isomer #3	COC1=C2C=COC2=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=C1C=CC(=O)O2	4476.2	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,3TBDMS,isomer #4	COC1=C2C=COC2=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=C1C=CC(=O)O2	4494.7	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,3TBDMS,isomer #5	COC1=C2C=COC2=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=C1C=CC(=O)O2	4503.3	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,3TBDMS,isomer #6	COC1=C2C=COC2=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=C1C=CC(=O)O2	4513.6	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,3TBDMS,isomer #7	COC1=C2C=COC2=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=C1C=CC(=O)O2	4486.1	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,3TBDMS,isomer #8	COC1=C2C=COC2=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=C1C=CC(=O)O2	4460.7	Semi standard non polar	33892256
(R)-Byakangelicin 3'-glucoside,3TBDMS,isomer #9	COC1=C2C=COC2=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=C1C=CC(=O)O2	4485.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Byakangelicin 3'-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0l4i-6641900000-cc411d115a30fa99d935	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Byakangelicin 3'-glucoside GC-MS (2 TMS) - 70eV, Positive	splash10-00bi-5853109000-b2c0e9cb15716b557600	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Byakangelicin 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)-Byakangelicin 3'-glucoside 10V, Positive-QTOF	splash10-000j-0139700000-5d171800f3865386cca4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Byakangelicin 3'-glucoside 20V, Positive-QTOF	splash10-00kr-1329000000-1391f7cbcbd18083cb35	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Byakangelicin 3'-glucoside 40V, Positive-QTOF	splash10-0api-8395000000-5fc9f2c28c42ea376fb3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Byakangelicin 3'-glucoside 10V, Negative-QTOF	splash10-001j-1364900000-184ee37570d6ddf250ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Byakangelicin 3'-glucoside 20V, Negative-QTOF	splash10-001i-0292000000-c22427e8151f7d250fd1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Byakangelicin 3'-glucoside 40V, Negative-QTOF	splash10-001r-2391000000-98b431b946896fff9a8d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Byakangelicin 3'-glucoside 10V, Negative-QTOF	splash10-0002-0000900000-2ee56afb4afdea23423a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Byakangelicin 3'-glucoside 20V, Negative-QTOF	splash10-01rt-2390400000-ed96654d06a2d516ffae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Byakangelicin 3'-glucoside 40V, Negative-QTOF	splash10-03di-1090000000-9a7a890aeba99b18d708	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Byakangelicin 3'-glucoside 10V, Positive-QTOF	splash10-00l2-0177900000-53078cad16eef4a39bf6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Byakangelicin 3'-glucoside 20V, Positive-QTOF	splash10-001i-1293100000-b95728e39802eda61f3d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Byakangelicin 3'-glucoside 40V, Positive-QTOF	splash10-001i-6694100000-ae401be84a24f0c4bf4a	2021-09-23	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

FDB018568

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

131752534

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 3'-glucoside (HMDB0039069)

MOL for HMDB0039069 ((R)-Byakangelicin 3'-glucoside)

3D MOL for HMDB0039069 ((R)-Byakangelicin 3'-glucoside)

3D SDF for HMDB0039069 ((R)-Byakangelicin 3'-glucoside)

3D-SDF for HMDB0039069 ((R)-Byakangelicin 3'-glucoside)

PDB for HMDB0039069 ((R)-Byakangelicin 3'-glucoside)

3D PDB for HMDB0039069 ((R)-Byakangelicin 3'-glucoside)

SMILES for HMDB0039069 ((R)-Byakangelicin 3'-glucoside)

INCHI for HMDB0039069 ((R)-Byakangelicin 3'-glucoside)

Structure for HMDB0039069 ((R)-Byakangelicin 3'-glucoside)

3D Structure for HMDB0039069 ((R)-Byakangelicin 3'-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra