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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:29:04 UTC

Update Date

2022-03-07 02:56:46 UTC

HMDB ID

HMDB0040875

Secondary Accession Numbers

HMDB40875

Metabolite Identification

Common Name

Isoschaftoside 4'-glucoside

Description

Isoschaftoside 4'-glucoside belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Isoschaftoside 4'-glucoside has been detected, but not quantified in, a few different foods, such as beverages, carobs (Ceratonia siliqua), and fruits. This could make isoschaftoside 4'-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isoschaftoside 4'-glucoside.

Structure

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


  Mrv0541 05061312122D          

 51 56  0  0  0  0            999 V2000
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
   -6.4302    1.2375    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    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
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
   -5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
   -4.2868    0.8250    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
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  2  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23 17  2  0  0  0  0
 23 18  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 19  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 16  1  0  0  0  0
 29 18  2  0  0  0  0
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 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33  6  1  0  0  0  0
 34  7  1  0  0  0  0
 35 11  2  0  0  0  0
 36 12  1  0  0  0  0
 37 19  1  0  0  0  0
 38 20  1  0  0  0  0
 39 21  1  0  0  0  0
 40 22  1  0  0  0  0
 41 23  1  0  0  0  0
 42 24  1  0  0  0  0
 43 25  1  0  0  0  0
 44 26  1  0  0  0  0
 45 27  1  0  0  0  0
 46 28  1  0  0  0  0
 47  8  1  0  0  0  0
 47 30  1  0  0  0  0
 48 10  1  0  0  0  0
 48 32  1  0  0  0  0
 49 13  1  0  0  0  0
 49 29  1  0  0  0  0
 50 14  1  0  0  0  0
 50 31  1  0  0  0  0
 51 15  1  0  0  0  0
 51 32  1  0  0  0  0
M  END

HMDB0040875
     RDKit          3D
Isoschaftoside 4'-glucoside
 89 94  0  0  0  0  0  0  0  0999 V2000
   -1.8680    3.5750   -2.9984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4714    2.7567   -2.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1349    2.3492   -2.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674    1.4572   -1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531    1.0157   -1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777    1.3982   -2.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.9716   -2.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3899    0.1546   -1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6945   -0.2321   -1.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296   -1.0196   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7468   -2.2189   -1.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019   -3.0550   -0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4928   -4.4219   -1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980   -4.8941   -1.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8979   -2.4820   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7286   -3.3000    0.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8054   -1.1256    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0222   -0.4657    0.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7075   -0.2612   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1547    0.4496   -1.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5788   -0.2355   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    0.2013   -0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172    0.9794   -0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6624    1.3496   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645    0.8253    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658   -0.1262    1.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128   -0.9430    0.9869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4710   -2.1421    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833   -2.8284   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -4.0422   -0.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489   -3.0477    1.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866   -3.9160    1.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8886   -2.1545    3.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934   -1.8644    3.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393   -0.9005    2.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368   -0.1899    3.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7625    1.2169    0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5255    0.6922    1.9019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475    2.1173    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7447    2.4449    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5872    1.3569   -0.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8017    1.4745    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5209    2.7656    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4849    2.9369    1.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7595    3.1981   -1.7896 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1698    3.5023   -1.8432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402    2.2537   -1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856    2.7612   -3.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    2.0463   -3.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4507    0.4887    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.7524   -1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225   -0.8633    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062   -0.0999    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860    0.4869    2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886   -1.9385    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470   -3.0450   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837   -2.1988   -1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233   -4.5232   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -3.5802    1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727   -4.0496    2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279   -2.7147    3.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0940   -2.6267    3.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478   -1.2997    2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800    0.2202    4.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4664    0.8590    2.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9065    2.6386    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7738    1.2176    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3704    4.3362    1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6116    5.6724    0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6770    4.5187   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4049    3.8407   -2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974    3.9636   -2.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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  6  7  1  0
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  8 21  1  0
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 48 88  1  0
 50 89  1  0
M  END


  Mrv0541 05061312122D          

 51 56  0  0  0  0            999 V2000
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
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 51 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040875

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C(C4OCC(O)C(O)C4O)=C(O)C(C4OC(CO)C(O)C(O)C4O)=C3O2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O19/c33-6-14-20(38)24(42)27(45)31(50-14)18-23(41)17(30-26(44)19(37)12(36)8-47-30)22(40)16-11(35)5-13(49-29(16)18)9-1-3-10(4-2-9)48-32-28(46)25(43)21(39)15(7-34)51-32/h1-5,12,14-15,19-21,24-28,30-34,36-46H,6-8H2

> <INCHI_KEY>
JUJNPKAGUBZERG-UHFFFAOYSA-N

> <FORMULA>
C32H38O19

> <MOLECULAR_WEIGHT>
726.6327

> <EXACT_MASS>
726.200729034

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
70.48105626247194

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-6-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-4.445685827666665

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.840074658108295

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.764060803611098

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953456291944

> <JCHEM_POLAR_SURFACE_AREA>
326.2100000000001

> <JCHEM_REFRACTIVITY>
165.3324000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040875
     RDKit          3D
Isoschaftoside 4'-glucoside
 89 94  0  0  0  0  0  0  0  0999 V2000
   -1.8680    3.5750   -2.9984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4714    2.7567   -2.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1349    2.3492   -2.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674    1.4572   -1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531    1.0157   -1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777    1.3982   -2.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.9716   -2.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3899    0.1546   -1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6945   -0.2321   -1.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296   -1.0196   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7468   -2.2189   -1.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4928   -4.4219   -1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4172    0.9794   -0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4645    0.8253    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658   -0.1262    1.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4710   -2.1421    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833   -2.8284   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4849    2.9369    1.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6238    3.9599    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1939    5.0061   -0.5066 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7721   -3.0967    1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3145    0.7524   -1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6837   -2.1988   -1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7738    1.2176    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3704    4.3362    1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6116    5.6724    0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4049    3.8407   -2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974    3.9636   -2.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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  4  5  1  0
  5  6  2  0
  6  7  1  0
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  8 21  1  0
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  4 23  1  0
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 47 48  1  0
 39 49  1  0
 49 50  1  0
 49 51  2  0
 51  2  1  0
 22  5  1  0
 51 24  1  0
 19 10  1  0
 35 26  1  0
 47 40  1  0
  3 52  1  0
  6 53  1  0
  7 54  1  0
 10 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 15 60  1  0
 16 61  1  0
 17 62  1  0
 18 63  1  0
 19 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  0
 26 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  1  0
 36 78  1  0
 38 79  1  0
 40 80  1  0
 42 81  1  0
 42 82  1  0
 43 83  1  0
 44 84  1  0
 45 85  1  0
 46 86  1  0
 47 87  1  0
 48 88  1  0
 50 89  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      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668   2.310   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       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -14.671   3.850   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
HETATM   36  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -13.337   1.540   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -10.669   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -10.669   4.620   0.000  0.00  0.00           O+0
CONECT    1    3    9                                                       
CONECT    2    4    9                                                       
CONECT    3    1   10                                                       
CONECT    4    2   10                                                       
CONECT    5   11   13                                                       
CONECT    6   14   33                                                       
CONECT    7   15   34                                                       
CONECT    8   12   47                                                       
CONECT    9    1    2   13                                                  
CONECT   10    3    4   48                                                  
CONECT   11    5   16   35                                                  
CONECT   12    8   19   36                                                  
CONECT   13    5    9   49                                                  
CONECT   14    6   20   50                                                  
CONECT   15    7   21   51                                                  
CONECT   16   11   22   29                                                  
CONECT   17   22   23   30                                                  
CONECT   18   23   29   31                                                  
CONECT   19   12   26   37                                                  
CONECT   20   14   24   38                                                  
CONECT   21   15   25   39                                                  
CONECT   22   16   17   40                                                  
CONECT   23   17   18   41                                                  
CONECT   24   20   27   42                                                  
CONECT   25   21   28   43                                                  
CONECT   26   19   30   44                                                  
CONECT   27   24   31   45                                                  
CONECT   28   25   32   46                                                  
CONECT   29   16   18   49                                                  
CONECT   30   17   26   47                                                  
CONECT   31   18   27   50                                                  
CONECT   32   28   48   51                                                  
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   19                                                            
CONECT   38   20                                                            
CONECT   39   21                                                            
CONECT   40   22                                                            
CONECT   41   23                                                            
CONECT   42   24                                                            
CONECT   43   25                                                            
CONECT   44   26                                                            
CONECT   45   27                                                            
CONECT   46   28                                                            
CONECT   47    8   30                                                       
CONECT   48   10   32                                                       
CONECT   49   13   29                                                       
CONECT   50   14   31                                                       
CONECT   51   15   32                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

COMPND    HMDB0040875
HETATM    1  O1  UNL     1      -1.868   3.575  -2.998  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.471   2.757  -2.137  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.135   2.349  -2.230  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.367   1.457  -1.322  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.753   1.016  -1.390  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.578   1.398  -2.400  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.903   0.972  -2.428  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.390   0.155  -1.428  1.00  0.00           C  
HETATM    9  O2  UNL     1       5.695  -0.232  -1.510  1.00  0.00           O  
HETATM   10  C8  UNL     1       6.430  -1.020  -0.619  1.00  0.00           C  
HETATM   11  O3  UNL     1       6.747  -2.219  -1.278  1.00  0.00           O  
HETATM   12  C9  UNL     1       7.502  -3.055  -0.455  1.00  0.00           C  
HETATM   13  C10 UNL     1       7.493  -4.422  -1.047  1.00  0.00           C  
HETATM   14  O4  UNL     1       6.198  -4.894  -1.128  1.00  0.00           O  
HETATM   15  C11 UNL     1       8.898  -2.482  -0.422  1.00  0.00           C  
HETATM   16  O5  UNL     1       9.729  -3.300   0.305  1.00  0.00           O  
HETATM   17  C12 UNL     1       8.805  -1.126   0.234  1.00  0.00           C  
HETATM   18  O6  UNL     1      10.022  -0.466   0.019  1.00  0.00           O  
HETATM   19  C13 UNL     1       7.707  -0.261  -0.281  1.00  0.00           C  
HETATM   20  O7  UNL     1       8.155   0.450  -1.414  1.00  0.00           O  
HETATM   21  C14 UNL     1       3.579  -0.236  -0.414  1.00  0.00           C  
HETATM   22  C15 UNL     1       2.250   0.201  -0.398  1.00  0.00           C  
HETATM   23  O8  UNL     1      -0.417   0.979  -0.353  1.00  0.00           O  
HETATM   24  C16 UNL     1      -1.662   1.350  -0.256  1.00  0.00           C  
HETATM   25  C17 UNL     1      -2.464   0.825   0.780  1.00  0.00           C  
HETATM   26  C18 UNL     1      -1.766  -0.126   1.682  1.00  0.00           C  
HETATM   27  O9  UNL     1      -0.913  -0.943   0.987  1.00  0.00           O  
HETATM   28  C19 UNL     1      -1.471  -2.142   0.612  1.00  0.00           C  
HETATM   29  C20 UNL     1      -0.683  -2.828  -0.484  1.00  0.00           C  
HETATM   30  O10 UNL     1      -1.308  -4.042  -0.813  1.00  0.00           O  
HETATM   31  C21 UNL     1      -1.649  -3.048   1.835  1.00  0.00           C  
HETATM   32  O11 UNL     1      -2.687  -3.916   1.632  1.00  0.00           O  
HETATM   33  C22 UNL     1      -1.889  -2.155   3.051  1.00  0.00           C  
HETATM   34  O12 UNL     1      -0.693  -1.864   3.646  1.00  0.00           O  
HETATM   35  C23 UNL     1      -2.639  -0.901   2.600  1.00  0.00           C  
HETATM   36  O13 UNL     1      -2.937  -0.190   3.766  1.00  0.00           O  
HETATM   37  C24 UNL     1      -3.762   1.217   0.880  1.00  0.00           C  
HETATM   38  O14 UNL     1      -4.526   0.692   1.902  1.00  0.00           O  
HETATM   39  C25 UNL     1      -4.347   2.117   0.002  1.00  0.00           C  
HETATM   40  C26 UNL     1      -5.745   2.445   0.191  1.00  0.00           C  
HETATM   41  O15 UNL     1      -6.587   1.357  -0.105  1.00  0.00           O  
HETATM   42  C27 UNL     1      -7.802   1.475   0.499  1.00  0.00           C  
HETATM   43  C28 UNL     1      -8.521   2.766   0.207  1.00  0.00           C  
HETATM   44  O16 UNL     1      -9.485   2.937   1.203  1.00  0.00           O  
HETATM   45  C29 UNL     1      -7.624   3.960   0.218  1.00  0.00           C  
HETATM   46  O17 UNL     1      -8.194   5.006  -0.507  1.00  0.00           O  
HETATM   47  C30 UNL     1      -6.314   3.607  -0.535  1.00  0.00           C  
HETATM   48  O18 UNL     1      -6.759   3.198  -1.790  1.00  0.00           O  
HETATM   49  C31 UNL     1      -3.565   2.636  -1.020  1.00  0.00           C  
HETATM   50  O19 UNL     1      -4.170   3.502  -1.843  1.00  0.00           O  
HETATM   51  C32 UNL     1      -2.240   2.254  -1.144  1.00  0.00           C  
HETATM   52  H1  UNL     1       0.486   2.761  -3.037  1.00  0.00           H  
HETATM   53  H2  UNL     1       2.256   2.046  -3.235  1.00  0.00           H  
HETATM   54  H3  UNL     1       4.530   1.281  -3.223  1.00  0.00           H  
HETATM   55  H4  UNL     1       5.862  -1.266   0.286  1.00  0.00           H  
HETATM   56  H5  UNL     1       7.090  -3.000   0.564  1.00  0.00           H  
HETATM   57  H6  UNL     1       7.983  -4.365  -2.041  1.00  0.00           H  
HETATM   58  H7  UNL     1       8.071  -5.081  -0.355  1.00  0.00           H  
HETATM   59  H8  UNL     1       5.611  -4.334  -0.557  1.00  0.00           H  
HETATM   60  H9  UNL     1       9.270  -2.327  -1.451  1.00  0.00           H  
HETATM   61  H10 UNL     1       9.772  -3.097   1.266  1.00  0.00           H  
HETATM   62  H11 UNL     1       8.728  -1.267   1.334  1.00  0.00           H  
HETATM   63  H12 UNL     1       9.993   0.095  -0.810  1.00  0.00           H  
HETATM   64  H13 UNL     1       7.451   0.489   0.507  1.00  0.00           H  
HETATM   65  H14 UNL     1       7.314   0.752  -1.862  1.00  0.00           H  
HETATM   66  H15 UNL     1       3.923  -0.863   0.366  1.00  0.00           H  
HETATM   67  H16 UNL     1       1.606  -0.100   0.397  1.00  0.00           H  
HETATM   68  H17 UNL     1      -1.086   0.487   2.364  1.00  0.00           H  
HETATM   69  H18 UNL     1      -2.489  -1.939   0.225  1.00  0.00           H  
HETATM   70  H19 UNL     1       0.347  -3.045  -0.139  1.00  0.00           H  
HETATM   71  H20 UNL     1      -0.684  -2.199  -1.380  1.00  0.00           H  
HETATM   72  H21 UNL     1      -0.723  -4.523  -1.441  1.00  0.00           H  
HETATM   73  H22 UNL     1      -0.713  -3.580   1.981  1.00  0.00           H  
HETATM   74  H23 UNL     1      -3.273  -4.050   2.412  1.00  0.00           H  
HETATM   75  H24 UNL     1      -2.528  -2.715   3.748  1.00  0.00           H  
HETATM   76  H25 UNL     1      -0.094  -2.627   3.663  1.00  0.00           H  
HETATM   77  H26 UNL     1      -3.548  -1.300   2.089  1.00  0.00           H  
HETATM   78  H27 UNL     1      -2.080   0.220   4.053  1.00  0.00           H  
HETATM   79  H28 UNL     1      -5.466   0.859   2.125  1.00  0.00           H  
HETATM   80  H29 UNL     1      -5.907   2.639   1.294  1.00  0.00           H  
HETATM   81  H30 UNL     1      -8.452   0.666   0.046  1.00  0.00           H  
HETATM   82  H31 UNL     1      -7.774   1.218   1.580  1.00  0.00           H  
HETATM   83  H32 UNL     1      -9.077   2.738  -0.761  1.00  0.00           H  
HETATM   84  H33 UNL     1      -9.343   2.309   1.957  1.00  0.00           H  
HETATM   85  H34 UNL     1      -7.370   4.336   1.210  1.00  0.00           H  
HETATM   86  H35 UNL     1      -8.612   5.672   0.109  1.00  0.00           H  
HETATM   87  H36 UNL     1      -5.677   4.519  -0.561  1.00  0.00           H  
HETATM   88  H37 UNL     1      -7.405   3.841  -2.183  1.00  0.00           H  
HETATM   89  H38 UNL     1      -3.897   3.964  -2.640  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   51
CONECT    3    4    4   52
CONECT    4    5   23
CONECT    5    6    6   22
CONECT    6    7   53
CONECT    7    8    8   54
CONECT    8    9   21
CONECT    9   10
CONECT   10   11   19   55
CONECT   11   12
CONECT   12   13   15   56
CONECT   13   14   57   58
CONECT   14   59
CONECT   15   16   17   60
CONECT   16   61
CONECT   17   18   19   62
CONECT   18   63
CONECT   19   20   64
CONECT   20   65
CONECT   21   22   22   66
CONECT   22   67
CONECT   23   24
CONECT   24   25   25   51
CONECT   25   26   37
CONECT   26   27   35   68
CONECT   27   28
CONECT   28   29   31   69
CONECT   29   30   70   71
CONECT   30   72
CONECT   31   32   33   73
CONECT   32   74
CONECT   33   34   35   75
CONECT   34   76
CONECT   35   36   77
CONECT   36   78
CONECT   37   38   39   39
CONECT   38   79
CONECT   39   40   49
CONECT   40   41   47   80
CONECT   41   42
CONECT   42   43   81   82
CONECT   43   44   45   83
CONECT   44   84
CONECT   45   46   47   85
CONECT   46   86
CONECT   47   48   87
CONECT   48   88
CONECT   49   50   51   51
CONECT   50   89
END

HMDB0040875
     RDKit          3D
Isoschaftoside 4'-glucoside
 89 94  0  0  0  0  0  0  0  0999 V2000
   -1.8680    3.5750   -2.9984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4714    2.7567   -2.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1349    2.3492   -2.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674    1.4572   -1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531    1.0157   -1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777    1.3982   -2.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.9716   -2.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3899    0.1546   -1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6945   -0.2321   -1.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296   -1.0196   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7468   -2.2189   -1.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019   -3.0550   -0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4928   -4.4219   -1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980   -4.8941   -1.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8979   -2.4820   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7286   -3.3000    0.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8054   -1.1256    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0222   -0.4657    0.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7075   -0.2612   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1547    0.4496   -1.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5788   -0.2355   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    0.2013   -0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172    0.9794   -0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6624    1.3496   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645    0.8253    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658   -0.1262    1.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128   -0.9430    0.9869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4710   -2.1421    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833   -2.8284   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -4.0422   -0.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489   -3.0477    1.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866   -3.9160    1.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8886   -2.1545    3.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934   -1.8644    3.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393   -0.9005    2.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368   -0.1899    3.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7625    1.2169    0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5255    0.6922    1.9019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475    2.1173    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7447    2.4449    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5872    1.3569   -0.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8017    1.4745    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5209    2.7656    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4849    2.9369    1.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6238    3.9599    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1939    5.0061   -0.5066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3137    3.6073   -0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7595    3.1981   -1.7896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5645    2.6356   -1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1698    3.5023   -1.8432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402    2.2537   -1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856    2.7612   -3.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    2.0463   -3.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296    1.2813   -3.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8620   -1.2659    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0899   -3.0003    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9827   -4.3654   -2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0713   -5.0806   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6106   -4.3342   -0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2697   -2.3273   -1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7721   -3.0967    1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7281   -1.2668    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9925    0.0954   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4507    0.4887    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.7524   -1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225   -0.8633    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062   -0.0999    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860    0.4869    2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886   -1.9385    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470   -3.0450   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837   -2.1988   -1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233   -4.5232   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -3.5802    1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727   -4.0496    2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279   -2.7147    3.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0940   -2.6267    3.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478   -1.2997    2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800    0.2202    4.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4664    0.8590    2.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9065    2.6386    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4515    0.6659    0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7738    1.2176    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0768    2.7376   -0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3434    2.3092    1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3704    4.3362    1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6116    5.6724    0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6770    4.5187   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4049    3.8407   -2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974    3.9636   -2.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Isoschaftoside 4'-O-glucoside	HMDB

Chemical Formula

C₃₂H₃₈O₁₉

Average Molecular Weight

726.6327

Monoisotopic Molecular Weight

726.200729034

IUPAC Name

5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-6-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one

CAS Registry Number

151922-19-9

SMILES

OCC1OC(OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C(C4OCC(O)C(O)C4O)=C(O)C(C4OC(CO)C(O)C(O)C4O)=C3O2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C32H38O19/c33-6-14-20(38)24(42)27(45)31(50-14)18-23(41)17(30-26(44)19(37)12(36)8-47-30)22(40)16-11(35)5-13(49-29(16)18)9-1-3-10(4-2-9)48-32-28(46)25(43)21(39)15(7-34)51-32/h1-5,12,14-15,19-21,24-28,30-34,36-46H,6-8H2

InChI Key

JUJNPKAGUBZERG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid-4p-o-glycoside
Flavonoid o-glycoside
Flavonoid c-glycoside
Flavonoid-8-c-glycoside
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Phenolic glycoside
Glycosyl compound
C-glycosyl compound
O-glycosyl compound
Chromone
Benzopyran
1-benzopyran
Phenol ether
Phenoxy compound
Pyranone
Monocyclic benzene moiety
Oxane
Benzenoid
Monosaccharide
Pyran
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Polyol
Organic oxide
Organic oxygen compound
Primary alcohol
Alcohol
Hydrocarbon derivative
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: HMDB0040875)
Cytoplasm (HMDB: HMDB0040875)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040875)

Source

Exogenous

Food

Food (HMDB: HMDB0040875)

Vegetable

Other vegetable

Carob (FooDB: FOOD00321)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Beverages (FooDB: FOOD00870)

Endogenous

Plant

Plant (HMDB: HMDB0040875)

Not Available

Nutrient (HMDB: HMDB0040875)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	11.2 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-4.4	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	5.76	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	326.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	165.33 m³·mol⁻¹	ChemAxon
Polarizability	70.48 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	248.519	30932474
DeepCCS	[M-H]-	246.655	30932474
DeepCCS	[M-2H]-	279.896	30932474
DeepCCS	[M+Na]+	254.259	30932474
AllCCS	[M+H]+	252.6	32859911
AllCCS	[M+H-H2O]+	252.0	32859911
AllCCS	[M+NH4]+	253.0	32859911
AllCCS	[M+Na]+	253.2	32859911
AllCCS	[M-H]-	254.9	32859911
AllCCS	[M+Na-2H]-	258.6	32859911
AllCCS	[M+HCOO]-	262.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoschaftoside 4'-glucoside	OCC1OC(OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C(C4OCC(O)C(O)C4O)=C(O)C(C4OC(CO)C(O)C(O)C4O)=C3O2)C(O)C(O)C1O	5395.3	Standard polar	33892256
Isoschaftoside 4'-glucoside	OCC1OC(OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C(C4OCC(O)C(O)C4O)=C(O)C(C4OC(CO)C(O)C(O)C4O)=C3O2)C(O)C(O)C1O	5747.5	Standard non polar	33892256
Isoschaftoside 4'-glucoside	OCC1OC(OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C(C4OCC(O)C(O)C4O)=C(O)C(C4OC(CO)C(O)C(O)C4O)=C3O2)C(O)C(O)C1O	6847.5	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 - Isoschaftoside 4'-glucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoschaftoside 4'-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoschaftoside 4'-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoschaftoside 4'-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoschaftoside 4'-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoschaftoside 4'-glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoschaftoside 4'-glucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoschaftoside 4'-glucoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoschaftoside 4'-glucoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoschaftoside 4'-glucoside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoschaftoside 4'-glucoside GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoschaftoside 4'-glucoside GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoschaftoside 4'-glucoside GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoschaftoside 4'-glucoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoschaftoside 4'-glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoschaftoside 4'-glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoschaftoside 4'-glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoschaftoside 4'-glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoschaftoside 4'-glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoschaftoside 4'-glucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoschaftoside 4'-glucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoschaftoside 4'-glucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoschaftoside 4'-glucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoschaftoside 4'-glucoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoschaftoside 4'-glucoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	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 - Isoschaftoside 4'-glucoside 10V, Positive-QTOF	splash10-0ar1-0000091600-3488ee2d82b73bda76df	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoschaftoside 4'-glucoside 20V, Positive-QTOF	splash10-0002-0200190000-51bd119f439779f1ac36	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoschaftoside 4'-glucoside 40V, Positive-QTOF	splash10-0535-0300971000-145cbd3494d3d75bbd10	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoschaftoside 4'-glucoside 10V, Negative-QTOF	splash10-06vj-0200167900-a847120e50239705f199	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoschaftoside 4'-glucoside 20V, Negative-QTOF	splash10-08mj-1200394200-e2b3d53477e618e86328	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoschaftoside 4'-glucoside 40V, Negative-QTOF	splash10-01vo-5100941000-b3d95b6c7a6347266a8c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoschaftoside 4'-glucoside 10V, Positive-QTOF	splash10-004i-0000000900-c49ba1e3e025250c6cc2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoschaftoside 4'-glucoside 20V, Positive-QTOF	splash10-004i-0000000900-c49ba1e3e025250c6cc2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoschaftoside 4'-glucoside 40V, Positive-QTOF	splash10-002b-0030900500-163813fa3489f5437714	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoschaftoside 4'-glucoside 10V, Negative-QTOF	splash10-004i-0000000900-694870ef66815cb5b0c3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoschaftoside 4'-glucoside 20V, Negative-QTOF	splash10-004i-0000000900-3288477434e3a8f89854	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoschaftoside 4'-glucoside 40V, Negative-QTOF	splash10-00dj-0009501200-05dafeee338dd280c2ab	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020706

KNApSAcK ID

C00006342

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

74977488

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 Isoschaftoside 4'-glucoside (HMDB0040875)

MOL for HMDB0040875 (Isoschaftoside 4'-glucoside)

3D MOL for HMDB0040875 (Isoschaftoside 4'-glucoside)

3D SDF for HMDB0040875 (Isoschaftoside 4'-glucoside)

3D-SDF for HMDB0040875 (Isoschaftoside 4'-glucoside)

PDB for HMDB0040875 (Isoschaftoside 4'-glucoside)

3D PDB for HMDB0040875 (Isoschaftoside 4'-glucoside)

SMILES for HMDB0040875 (Isoschaftoside 4'-glucoside)

INCHI for HMDB0040875 (Isoschaftoside 4'-glucoside)

Structure for HMDB0040875 (Isoschaftoside 4'-glucoside)

3D Structure for HMDB0040875 (Isoschaftoside 4'-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra