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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:03:25 UTC

Update Date

2022-03-07 02:56:37 UTC

HMDB ID

HMDB0040502

Secondary Accession Numbers

HMDB40502

Metabolite Identification

Common Name

Cnidimol 7-glucoside

Description

Cnidimol 7-glucoside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Cnidimol 7-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 cnidimol 7-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cnidimol 7-glucoside.

Structure

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

  Mrv0541 05061311532D          

 31 33  0  0  0  0            999 V2000
    4.2868    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
    3.5724    2.0625    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
   -0.7145    2.0625    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
    1.4289    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
    3.5724   -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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    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
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
    0.0000    0.8250    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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  2  0  0  0  0
 17 11  2  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  7  1  0  0  0  0
 23  8  1  0  0  0  0
 24 12  2  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 10  1  0  0  0  0
 29 14  1  0  0  0  0
 30 13  1  0  0  0  0
 30 21  1  0  0  0  0
 31 15  1  0  0  0  0
 31 21  1  0  0  0  0
M  END

HMDB0040502
     RDKit          3D
Cnidimol 7-glucoside
 57 59  0  0  0  0  0  0  0  0999 V2000
   -3.2580   -3.9262    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036   -3.5308    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -2.5770    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512   -1.8317   -0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407   -0.3689   -0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066    0.3926   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -0.2378   -0.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9879    0.3158   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6249   -0.3875    0.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298    0.1898    0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302   -0.7752    1.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109   -0.9721    3.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6906    0.5672   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9132    1.9467   -0.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175    0.0491   -1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097    0.9119   -2.5086 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0661   -1.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516   -1.3677   -1.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745    1.7464   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092    2.3985   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552    3.6957   -0.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677    4.3676   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9082    5.8340    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1312    3.6739   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1377    2.2906   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2139    1.7055   -0.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9409    1.6332   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8885    0.2469   -0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9748   -0.5435   -0.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074   -4.2523    2.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071   -4.0613    2.9982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534   -3.0774    0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535   -4.1416   -0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080   -4.8135    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -2.3689    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446   -2.0626   -1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790   -2.2439   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905    1.3890   -0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938    1.1114    1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5399   -0.4129    2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -1.7526    1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276   -0.1084    3.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7055    0.1128   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8041    2.3221   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6652   -0.9651   -1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8239    0.3619   -3.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406    0.5905   -2.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988   -1.8477   -2.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912    2.3905   -0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    6.0807    0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454    6.1597    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9540    6.3945   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0643    4.1855   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9131   -0.3440   -0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6120   -3.9158    2.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087   -5.3426    1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827   -4.7689    2.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  6 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
  2 30  1  0
 30 31  1  0
 28  5  1  0
 17  8  1  0
 27 20  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 29 54  1  0
 30 55  1  0
 30 56  1  0
 31 57  1  0
M  END

  Mrv0541 05061311532D          

 31 33  0  0  0  0            999 V2000
    4.2868    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
    3.5724    2.0625    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
   -0.7145    2.0625    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
    1.4289    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
    3.5724   -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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    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
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
    0.0000    0.8250    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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  2  0  0  0  0
 17 11  2  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  7  1  0  0  0  0
 23  8  1  0  0  0  0
 24 12  2  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 10  1  0  0  0  0
 29 14  1  0  0  0  0
 30 13  1  0  0  0  0
 30 21  1  0  0  0  0
 31 15  1  0  0  0  0
 31 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040502

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CO)=C/CC1=C(O)C2=C(OC(C)=CC2=O)C=C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O10/c1-9(7-22)3-4-11-13(6-14-16(17(11)25)12(24)5-10(2)29-14)30-21-20(28)19(27)18(26)15(8-23)31-21/h3,5-6,15,18-23,25-28H,4,7-8H2,1-2H3/b9-3+

> <INCHI_KEY>
VAWXDOOFPWDVPC-YCRREMRBSA-N

> <FORMULA>
C21H26O10

> <MOLECULAR_WEIGHT>
438.4251

> <EXACT_MASS>
438.152597052

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
44.28918780078249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-6-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-2-methyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
0.09415037533333367

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.199651321194885

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.347673007724197

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7258165227716447

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
109.23089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-6-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-2-methyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040502
     RDKit          3D
Cnidimol 7-glucoside
 57 59  0  0  0  0  0  0  0  0999 V2000
   -3.2580   -3.9262    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036   -3.5308    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -2.5770    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512   -1.8317   -0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407   -0.3689   -0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066    0.3926   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -0.2378   -0.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9879    0.3158   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6249   -0.3875    0.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298    0.1898    0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302   -0.7752    1.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109   -0.9721    3.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6906    0.5672   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9132    1.9467   -0.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175    0.0491   -1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097    0.9119   -2.5086 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0661   -1.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516   -1.3677   -1.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745    1.7464   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092    2.3985   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552    3.6957   -0.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677    4.3676   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9082    5.8340    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1312    3.6739   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1377    2.2906   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2139    1.7055   -0.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9409    1.6332   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8885    0.2469   -0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9748   -0.5435   -0.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074   -4.2523    2.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071   -4.0613    2.9982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534   -3.0774    0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535   -4.1416   -0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080   -4.8135    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -2.3689    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446   -2.0626   -1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790   -2.2439   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905    1.3890   -0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938    1.1114    1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5399   -0.4129    2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -1.7526    1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276   -0.1084    3.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7055    0.1128   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8041    2.3221   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6652   -0.9651   -1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8239    0.3619   -3.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406    0.5905   -2.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988   -1.8477   -2.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912    2.3905   -0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    6.0807    0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454    6.1597    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9540    6.3945   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0643    4.1855   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9131   -0.3440   -0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6120   -3.9158    2.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087   -5.3426    1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827   -4.7689    2.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  6 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
  2 30  1  0
 30 31  1  0
 28  5  1  0
 17  8  1  0
 27 20  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 29 54  1  0
 30 55  1  0
 30 56  1  0
 31 57  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       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3    4    9                                                       
CONECT    4    3   11                                                       
CONECT    5   10   12                                                       
CONECT    6   13   14                                                       
CONECT    7    9   22                                                       
CONECT    8   15   23                                                       
CONECT    9    1    3    7                                                  
CONECT   10    2    5   29                                                  
CONECT   11    4   13   17                                                  
CONECT   12    5   16   24                                                  
CONECT   13    6   11   30                                                  
CONECT   14    6   16   29                                                  
CONECT   15    8   18   31                                                  
CONECT   16   12   14   17                                                  
CONECT   17   11   16   25                                                  
CONECT   18   15   19   26                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20   30   31                                                  
CONECT   22    7                                                            
CONECT   23    8                                                            
CONECT   24   12                                                            
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29   10   14                                                       
CONECT   30   13   21                                                       
CONECT   31   15   21                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0040502
HETATM    1  C1  UNL     1      -3.258  -3.926   0.120  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.004  -3.531   0.785  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.227  -2.577   0.311  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.551  -1.832  -0.916  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.641  -0.369  -0.688  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.507   0.393  -0.516  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.713  -0.238  -0.557  1.00  0.00           O  
HETATM    8  C7  UNL     1       1.988   0.316  -0.412  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.625  -0.388   0.615  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.830   0.190   0.975  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.530  -0.775   1.908  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.711  -0.972   3.024  1.00  0.00           O  
HETATM   13  C10 UNL     1       4.691   0.567  -0.191  1.00  0.00           C  
HETATM   14  O4  UNL     1       4.913   1.947  -0.218  1.00  0.00           O  
HETATM   15  C11 UNL     1       4.218   0.049  -1.506  1.00  0.00           C  
HETATM   16  O5  UNL     1       4.710   0.912  -2.509  1.00  0.00           O  
HETATM   17  C12 UNL     1       2.751  -0.066  -1.687  1.00  0.00           C  
HETATM   18  O6  UNL     1       2.352  -1.368  -1.997  1.00  0.00           O  
HETATM   19  C13 UNL     1      -0.574   1.746  -0.309  1.00  0.00           C  
HETATM   20  C14 UNL     1      -1.809   2.398  -0.265  1.00  0.00           C  
HETATM   21  O7  UNL     1      -1.855   3.696  -0.065  1.00  0.00           O  
HETATM   22  C15 UNL     1      -2.968   4.368  -0.013  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.908   5.834   0.218  1.00  0.00           C  
HETATM   24  C17 UNL     1      -4.131   3.674  -0.176  1.00  0.00           C  
HETATM   25  C18 UNL     1      -4.138   2.291  -0.392  1.00  0.00           C  
HETATM   26  O8  UNL     1      -5.214   1.706  -0.533  1.00  0.00           O  
HETATM   27  C19 UNL     1      -2.941   1.633  -0.438  1.00  0.00           C  
HETATM   28  C20 UNL     1      -2.888   0.247  -0.651  1.00  0.00           C  
HETATM   29  O9  UNL     1      -3.975  -0.543  -0.826  1.00  0.00           O  
HETATM   30  C21 UNL     1      -1.607  -4.252   2.051  1.00  0.00           C  
HETATM   31  O10 UNL     1      -2.607  -4.061   2.998  1.00  0.00           O  
HETATM   32  H1  UNL     1      -3.953  -3.077   0.165  1.00  0.00           H  
HETATM   33  H2  UNL     1      -3.054  -4.142  -0.947  1.00  0.00           H  
HETATM   34  H3  UNL     1      -3.708  -4.814   0.625  1.00  0.00           H  
HETATM   35  H4  UNL     1      -0.311  -2.369   0.896  1.00  0.00           H  
HETATM   36  H5  UNL     1      -0.745  -2.063  -1.654  1.00  0.00           H  
HETATM   37  H6  UNL     1      -2.479  -2.244  -1.347  1.00  0.00           H  
HETATM   38  H7  UNL     1       1.990   1.389  -0.248  1.00  0.00           H  
HETATM   39  H8  UNL     1       3.594   1.111   1.559  1.00  0.00           H  
HETATM   40  H9  UNL     1       5.540  -0.413   2.181  1.00  0.00           H  
HETATM   41  H10 UNL     1       4.579  -1.753   1.364  1.00  0.00           H  
HETATM   42  H11 UNL     1       3.728  -0.108   3.528  1.00  0.00           H  
HETATM   43  H12 UNL     1       5.705   0.113  -0.008  1.00  0.00           H  
HETATM   44  H13 UNL     1       4.804   2.322  -1.124  1.00  0.00           H  
HETATM   45  H14 UNL     1       4.665  -0.965  -1.723  1.00  0.00           H  
HETATM   46  H15 UNL     1       4.824   0.362  -3.338  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.341   0.590  -2.484  1.00  0.00           H  
HETATM   48  H17 UNL     1       3.099  -1.848  -2.437  1.00  0.00           H  
HETATM   49  H18 UNL     1       0.291   2.390  -0.168  1.00  0.00           H  
HETATM   50  H19 UNL     1      -1.958   6.081   0.729  1.00  0.00           H  
HETATM   51  H20 UNL     1      -3.745   6.160   0.869  1.00  0.00           H  
HETATM   52  H21 UNL     1      -2.954   6.395  -0.755  1.00  0.00           H  
HETATM   53  H22 UNL     1      -5.064   4.185  -0.140  1.00  0.00           H  
HETATM   54  H23 UNL     1      -4.913  -0.344  -0.839  1.00  0.00           H  
HETATM   55  H24 UNL     1      -0.612  -3.916   2.379  1.00  0.00           H  
HETATM   56  H25 UNL     1      -1.609  -5.343   1.789  1.00  0.00           H  
HETATM   57  H26 UNL     1      -3.283  -4.769   2.987  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3   30
CONECT    3    4   35
CONECT    4    5   36   37
CONECT    5    6    6   28
CONECT    6    7   19
CONECT    7    8
CONECT    8    9   17   38
CONECT    9   10
CONECT   10   11   13   39
CONECT   11   12   40   41
CONECT   12   42
CONECT   13   14   15   43
CONECT   14   44
CONECT   15   16   17   45
CONECT   16   46
CONECT   17   18   47
CONECT   18   48
CONECT   19   20   20   49
CONECT   20   21   27
CONECT   21   22
CONECT   22   23   24   24
CONECT   23   50   51   52
CONECT   24   25   53
CONECT   25   26   26   27
CONECT   27   28   28
CONECT   28   29
CONECT   29   54
CONECT   30   31   55   56
CONECT   31   57
END

HMDB0040502
     RDKit          3D
Cnidimol 7-glucoside
 57 59  0  0  0  0  0  0  0  0999 V2000
   -3.2580   -3.9262    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036   -3.5308    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -2.5770    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512   -1.8317   -0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407   -0.3689   -0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066    0.3926   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -0.2378   -0.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9879    0.3158   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6249   -0.3875    0.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298    0.1898    0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302   -0.7752    1.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109   -0.9721    3.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6906    0.5672   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9132    1.9467   -0.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175    0.0491   -1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097    0.9119   -2.5086 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0661   -1.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516   -1.3677   -1.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745    1.7464   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092    2.3985   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552    3.6957   -0.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677    4.3676   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9082    5.8340    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1312    3.6739   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1377    2.2906   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2139    1.7055   -0.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9409    1.6332   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8885    0.2469   -0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9748   -0.5435   -0.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074   -4.2523    2.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071   -4.0613    2.9982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534   -3.0774    0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535   -4.1416   -0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080   -4.8135    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -2.3689    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446   -2.0626   -1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790   -2.2439   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905    1.3890   -0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938    1.1114    1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5399   -0.4129    2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -1.7526    1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276   -0.1084    3.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7055    0.1128   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8041    2.3221   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6652   -0.9651   -1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8239    0.3619   -3.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406    0.5905   -2.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988   -1.8477   -2.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912    2.3905   -0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    6.0807    0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454    6.1597    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9540    6.3945   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0643    4.1855   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9131   -0.3440   -0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6120   -3.9158    2.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087   -5.3426    1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827   -4.7689    2.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  6 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
  2 30  1  0
 30 31  1  0
 28  5  1  0
 17  8  1  0
 27 20  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 29 54  1  0
 30 55  1  0
 30 56  1  0
 31 57  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆O₁₀

Average Molecular Weight

438.4251

Monoisotopic Molecular Weight

438.152597052

IUPAC Name

5-hydroxy-6-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-2-methyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

5-hydroxy-6-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-2-methyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

121748-72-9

SMILES

C\C(CO)=C/CC1=C(O)C2=C(OC(C)=CC2=O)C=C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H26O10/c1-9(7-22)3-4-11-13(6-14-16(17(11)25)12(24)5-10(2)29-14)30-21-20(28)19(27)18(26)15(8-23)31-21/h3,5-6,15,18-23,25-28H,4,7-8H2,1-2H3/b9-3+

InChI Key

VAWXDOOFPWDVPC-YCRREMRBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
Chromone
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Monosaccharide
Oxane
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Organoheterocyclic compound
Polyol
Oxacycle
Acetal
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040502)
Cytoplasm (HMDB: HMDB0040502)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040502)

Source

Exogenous

Exogenous (HMDB: HMDB0040502)

Food

Food (HMDB: HMDB0040502)

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: HMDB0040502)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040502)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.57 g/L	ALOGPS
logP	-0.08	ALOGPS
logP	0.094	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.35	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	109.23 m³·mol⁻¹	ChemAxon
Polarizability	44.29 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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]+	202.821	30932474
DeepCCS	[M-H]-	200.425	30932474
DeepCCS	[M-2H]-	233.401	30932474
DeepCCS	[M+Na]+	208.733	30932474
AllCCS	[M+H]+	202.5	32859911
AllCCS	[M+H-H2O]+	200.1	32859911
AllCCS	[M+NH4]+	204.7	32859911
AllCCS	[M+Na]+	205.3	32859911
AllCCS	[M-H]-	201.6	32859911
AllCCS	[M+Na-2H]-	202.4	32859911
AllCCS	[M+HCOO]-	203.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cnidimol 7-glucoside	C\C(CO)=C/CC1=C(O)C2=C(OC(C)=CC2=O)C=C1OC1OC(CO)C(O)C(O)C1O	4438.3	Standard polar	33892256
Cnidimol 7-glucoside	C\C(CO)=C/CC1=C(O)C2=C(OC(C)=CC2=O)C=C1OC1OC(CO)C(O)C(O)C1O	3736.6	Standard non polar	33892256
Cnidimol 7-glucoside	C\C(CO)=C/CC1=C(O)C2=C(OC(C)=CC2=O)C=C1OC1OC(CO)C(O)C(O)C1O	4009.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cnidimol 7-glucoside,1TMS,isomer #1	C/C(=C\CC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC(C)=CC(=O)C2=C1O)CO[Si](C)(C)C	3732.8	Semi standard non polar	33892256
Cnidimol 7-glucoside,1TMS,isomer #2	C/C(=C\CC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C)CO	3762.2	Semi standard non polar	33892256
Cnidimol 7-glucoside,1TMS,isomer #3	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C2OC(C)=CC(=O)C2=C1O)CO	3745.7	Semi standard non polar	33892256
Cnidimol 7-glucoside,1TMS,isomer #4	C/C(=C\CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C2OC(C)=CC(=O)C2=C1O)CO	3727.6	Semi standard non polar	33892256
Cnidimol 7-glucoside,1TMS,isomer #5	C/C(=C\CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C2OC(C)=CC(=O)C2=C1O)CO	3712.4	Semi standard non polar	33892256
Cnidimol 7-glucoside,1TMS,isomer #6	C/C(=C\CC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C2OC(C)=CC(=O)C2=C1O)CO	3738.0	Semi standard non polar	33892256
Cnidimol 7-glucoside,2TMS,isomer #1	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C2OC(C)=CC(=O)C2=C1O)CO[Si](C)(C)C	3629.5	Semi standard non polar	33892256
Cnidimol 7-glucoside,2TMS,isomer #10	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C2OC(C)=CC(=O)C2=C1O)CO	3664.5	Semi standard non polar	33892256
Cnidimol 7-glucoside,2TMS,isomer #11	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C2OC(C)=CC(=O)C2=C1O)CO	3636.4	Semi standard non polar	33892256
Cnidimol 7-glucoside,2TMS,isomer #12	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C2OC(C)=CC(=O)C2=C1O)CO	3675.6	Semi standard non polar	33892256
Cnidimol 7-glucoside,2TMS,isomer #13	C/C(=C\CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C2OC(C)=CC(=O)C2=C1O)CO	3653.6	Semi standard non polar	33892256
Cnidimol 7-glucoside,2TMS,isomer #14	C/C(=C\CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C2OC(C)=CC(=O)C2=C1O)CO	3655.8	Semi standard non polar	33892256
Cnidimol 7-glucoside,2TMS,isomer #15	C/C(=C\CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC(C)=CC(=O)C2=C1O)CO	3674.4	Semi standard non polar	33892256
Cnidimol 7-glucoside,2TMS,isomer #2	C/C(=C\CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C2OC(C)=CC(=O)C2=C1O)CO[Si](C)(C)C	3642.5	Semi standard non polar	33892256
Cnidimol 7-glucoside,2TMS,isomer #3	C/C(=C\CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C2OC(C)=CC(=O)C2=C1O)CO[Si](C)(C)C	3617.0	Semi standard non polar	33892256
Cnidimol 7-glucoside,2TMS,isomer #4	C/C(=C\CC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C2OC(C)=CC(=O)C2=C1O)CO[Si](C)(C)C	3648.0	Semi standard non polar	33892256
Cnidimol 7-glucoside,2TMS,isomer #5	C/C(=C\CC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C)CO[Si](C)(C)C	3660.2	Semi standard non polar	33892256
Cnidimol 7-glucoside,2TMS,isomer #6	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C)CO	3644.8	Semi standard non polar	33892256
Cnidimol 7-glucoside,2TMS,isomer #7	C/C(=C\CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C)CO	3674.8	Semi standard non polar	33892256
Cnidimol 7-glucoside,2TMS,isomer #8	C/C(=C\CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C)CO	3643.8	Semi standard non polar	33892256
Cnidimol 7-glucoside,2TMS,isomer #9	C/C(=C\CC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C)CO	3659.3	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TMS,isomer #1	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C2OC(C)=CC(=O)C2=C1O)CO[Si](C)(C)C	3570.2	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TMS,isomer #10	C/C(=C\CC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C)CO[Si](C)(C)C	3572.2	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TMS,isomer #11	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C)CO	3562.4	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TMS,isomer #12	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C)CO	3559.7	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TMS,isomer #13	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C)CO	3570.8	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TMS,isomer #14	C/C(=C\CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C)CO	3577.9	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TMS,isomer #15	C/C(=C\CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C)CO	3581.6	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TMS,isomer #16	C/C(=C\CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C)CO	3595.0	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TMS,isomer #17	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C2OC(C)=CC(=O)C2=C1O)CO	3596.6	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TMS,isomer #18	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C2OC(C)=CC(=O)C2=C1O)CO	3640.8	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TMS,isomer #19	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC(C)=CC(=O)C2=C1O)CO	3619.8	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TMS,isomer #2	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C2OC(C)=CC(=O)C2=C1O)CO[Si](C)(C)C	3549.7	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TMS,isomer #20	C/C(=C\CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC(C)=CC(=O)C2=C1O)CO	3665.3	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TMS,isomer #3	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C2OC(C)=CC(=O)C2=C1O)CO[Si](C)(C)C	3588.3	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TMS,isomer #4	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C)CO[Si](C)(C)C	3541.3	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TMS,isomer #5	C/C(=C\CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C2OC(C)=CC(=O)C2=C1O)CO[Si](C)(C)C	3564.5	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TMS,isomer #6	C/C(=C\CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C2OC(C)=CC(=O)C2=C1O)CO[Si](C)(C)C	3574.6	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TMS,isomer #7	C/C(=C\CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C)CO[Si](C)(C)C	3590.7	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TMS,isomer #8	C/C(=C\CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC(C)=CC(=O)C2=C1O)CO[Si](C)(C)C	3595.6	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TMS,isomer #9	C/C(=C\CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C)CO[Si](C)(C)C	3578.4	Semi standard non polar	33892256
Cnidimol 7-glucoside,4TMS,isomer #1	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C2OC(C)=CC(=O)C2=C1O)CO[Si](C)(C)C	3537.4	Semi standard non polar	33892256
Cnidimol 7-glucoside,4TMS,isomer #10	C/C(=C\CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C)CO[Si](C)(C)C	3546.5	Semi standard non polar	33892256
Cnidimol 7-glucoside,4TMS,isomer #11	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C)CO	3551.2	Semi standard non polar	33892256
Cnidimol 7-glucoside,4TMS,isomer #12	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C)CO	3593.7	Semi standard non polar	33892256
Cnidimol 7-glucoside,4TMS,isomer #13	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C)CO	3567.9	Semi standard non polar	33892256
Cnidimol 7-glucoside,4TMS,isomer #14	C/C(=C\CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C)CO	3571.6	Semi standard non polar	33892256
Cnidimol 7-glucoside,4TMS,isomer #15	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC(C)=CC(=O)C2=C1O)CO	3647.1	Semi standard non polar	33892256
Cnidimol 7-glucoside,4TMS,isomer #2	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C2OC(C)=CC(=O)C2=C1O)CO[Si](C)(C)C	3598.5	Semi standard non polar	33892256
Cnidimol 7-glucoside,4TMS,isomer #3	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C)CO[Si](C)(C)C	3532.8	Semi standard non polar	33892256
Cnidimol 7-glucoside,4TMS,isomer #4	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC(C)=CC(=O)C2=C1O)CO[Si](C)(C)C	3560.4	Semi standard non polar	33892256
Cnidimol 7-glucoside,4TMS,isomer #5	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C)CO[Si](C)(C)C	3532.3	Semi standard non polar	33892256
Cnidimol 7-glucoside,4TMS,isomer #6	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C)CO[Si](C)(C)C	3544.0	Semi standard non polar	33892256
Cnidimol 7-glucoside,4TMS,isomer #7	C/C(=C\CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC(C)=CC(=O)C2=C1O)CO[Si](C)(C)C	3568.5	Semi standard non polar	33892256
Cnidimol 7-glucoside,4TMS,isomer #8	C/C(=C\CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C)CO[Si](C)(C)C	3534.8	Semi standard non polar	33892256
Cnidimol 7-glucoside,4TMS,isomer #9	C/C(=C\CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C)CO[Si](C)(C)C	3559.2	Semi standard non polar	33892256
Cnidimol 7-glucoside,5TMS,isomer #1	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC(C)=CC(=O)C2=C1O)CO[Si](C)(C)C	3597.1	Semi standard non polar	33892256
Cnidimol 7-glucoside,5TMS,isomer #2	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C)CO[Si](C)(C)C	3539.5	Semi standard non polar	33892256
Cnidimol 7-glucoside,5TMS,isomer #3	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C)CO[Si](C)(C)C	3577.2	Semi standard non polar	33892256
Cnidimol 7-glucoside,5TMS,isomer #4	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C)CO[Si](C)(C)C	3545.4	Semi standard non polar	33892256
Cnidimol 7-glucoside,5TMS,isomer #5	C/C(=C\CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C)CO[Si](C)(C)C	3512.8	Semi standard non polar	33892256
Cnidimol 7-glucoside,5TMS,isomer #6	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C)CO	3585.0	Semi standard non polar	33892256
Cnidimol 7-glucoside,6TMS,isomer #1	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C)CO[Si](C)(C)C	3557.6	Semi standard non polar	33892256
Cnidimol 7-glucoside,1TBDMS,isomer #1	C/C(=C\CC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC(C)=CC(=O)C2=C1O)CO[Si](C)(C)C(C)(C)C	3995.2	Semi standard non polar	33892256
Cnidimol 7-glucoside,1TBDMS,isomer #2	C/C(=C\CC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C)CO	3998.8	Semi standard non polar	33892256
Cnidimol 7-glucoside,1TBDMS,isomer #3	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C2OC(C)=CC(=O)C2=C1O)CO	3975.2	Semi standard non polar	33892256
Cnidimol 7-glucoside,1TBDMS,isomer #4	C/C(=C\CC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C2OC(C)=CC(=O)C2=C1O)CO	4006.1	Semi standard non polar	33892256
Cnidimol 7-glucoside,1TBDMS,isomer #5	C/C(=C\CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C2OC(C)=CC(=O)C2=C1O)CO	3987.9	Semi standard non polar	33892256
Cnidimol 7-glucoside,1TBDMS,isomer #6	C/C(=C\CC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C2OC(C)=CC(=O)C2=C1O)CO	4012.2	Semi standard non polar	33892256
Cnidimol 7-glucoside,2TBDMS,isomer #1	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C2OC(C)=CC(=O)C2=C1O)CO[Si](C)(C)C(C)(C)C	4106.0	Semi standard non polar	33892256
Cnidimol 7-glucoside,2TBDMS,isomer #10	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C2OC(C)=CC(=O)C2=C1O)CO	4088.6	Semi standard non polar	33892256
Cnidimol 7-glucoside,2TBDMS,isomer #11	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C2OC(C)=CC(=O)C2=C1O)CO	4068.7	Semi standard non polar	33892256
Cnidimol 7-glucoside,2TBDMS,isomer #12	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C2OC(C)=CC(=O)C2=C1O)CO	4099.4	Semi standard non polar	33892256
Cnidimol 7-glucoside,2TBDMS,isomer #13	C/C(=C\CC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C2OC(C)=CC(=O)C2=C1O)CO	4090.8	Semi standard non polar	33892256
Cnidimol 7-glucoside,2TBDMS,isomer #14	C/C(=C\CC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C2OC(C)=CC(=O)C2=C1O)CO	4107.8	Semi standard non polar	33892256
Cnidimol 7-glucoside,2TBDMS,isomer #15	C/C(=C\CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C2OC(C)=CC(=O)C2=C1O)CO	4118.3	Semi standard non polar	33892256
Cnidimol 7-glucoside,2TBDMS,isomer #2	C/C(=C\CC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C2OC(C)=CC(=O)C2=C1O)CO[Si](C)(C)C(C)(C)C	4132.4	Semi standard non polar	33892256
Cnidimol 7-glucoside,2TBDMS,isomer #3	C/C(=C\CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C2OC(C)=CC(=O)C2=C1O)CO[Si](C)(C)C(C)(C)C	4104.1	Semi standard non polar	33892256
Cnidimol 7-glucoside,2TBDMS,isomer #4	C/C(=C\CC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C2OC(C)=CC(=O)C2=C1O)CO[Si](C)(C)C(C)(C)C	4128.3	Semi standard non polar	33892256
Cnidimol 7-glucoside,2TBDMS,isomer #5	C/C(=C\CC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	4152.1	Semi standard non polar	33892256
Cnidimol 7-glucoside,2TBDMS,isomer #6	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C)CO	4089.0	Semi standard non polar	33892256
Cnidimol 7-glucoside,2TBDMS,isomer #7	C/C(=C\CC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C)CO	4138.7	Semi standard non polar	33892256
Cnidimol 7-glucoside,2TBDMS,isomer #8	C/C(=C\CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C)CO	4107.5	Semi standard non polar	33892256
Cnidimol 7-glucoside,2TBDMS,isomer #9	C/C(=C\CC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C)CO	4117.7	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TBDMS,isomer #1	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C2OC(C)=CC(=O)C2=C1O)CO[Si](C)(C)C(C)(C)C	4261.7	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TBDMS,isomer #10	C/C(=C\CC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	4253.6	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TBDMS,isomer #11	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C)CO	4230.5	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TBDMS,isomer #12	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C)CO	4225.7	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TBDMS,isomer #13	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C)CO	4231.6	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TBDMS,isomer #14	C/C(=C\CC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C)CO	4237.3	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TBDMS,isomer #15	C/C(=C\CC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C)CO	4242.4	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TBDMS,isomer #16	C/C(=C\CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C)CO	4249.3	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TBDMS,isomer #17	C/C(=C\CC1=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)C=C2OC(C)=CC(=O)C2=C1O)CO	4228.1	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TBDMS,isomer #18	C/C(=C\CC1=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)C=C2OC(C)=CC(=O)C2=C1O)CO	4257.4	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TBDMS,isomer #19	C/C(=C\CC1=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)C=C2OC(C)=CC(=O)C2=C1O)CO	4246.7	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TBDMS,isomer #2	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C2OC(C)=CC(=O)C2=C1O)CO[Si](C)(C)C(C)(C)C	4265.9	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TBDMS,isomer #20	C/C(=C\CC1=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)C=C2OC(C)=CC(=O)C2=C1O)CO	4249.9	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TBDMS,isomer #3	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C2OC(C)=CC(=O)C2=C1O)CO[Si](C)(C)C(C)(C)C	4268.8	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TBDMS,isomer #4	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	4239.0	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TBDMS,isomer #5	C/C(=C\CC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C2OC(C)=CC(=O)C2=C1O)CO[Si](C)(C)C(C)(C)C	4251.3	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TBDMS,isomer #6	C/C(=C\CC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C2OC(C)=CC(=O)C2=C1O)CO[Si](C)(C)C(C)(C)C	4258.1	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TBDMS,isomer #7	C/C(=C\CC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	4280.8	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TBDMS,isomer #8	C/C(=C\CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C2OC(C)=CC(=O)C2=C1O)CO[Si](C)(C)C(C)(C)C	4268.4	Semi standard non polar	33892256
Cnidimol 7-glucoside,3TBDMS,isomer #9	C/C(=C\CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	4267.6	Semi standard non polar	33892256
Cnidimol 7-glucoside,4TBDMS,isomer #1	C/C(=C\CC1=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)C=C2OC(C)=CC(=O)C2=C1O)CO[Si](C)(C)C(C)(C)C	4417.6	Semi standard non polar	33892256
Cnidimol 7-glucoside,4TBDMS,isomer #10	C/C(=C\CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	4393.4	Semi standard non polar	33892256
Cnidimol 7-glucoside,4TBDMS,isomer #11	C/C(=C\CC1=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)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C)CO	4389.3	Semi standard non polar	33892256
Cnidimol 7-glucoside,4TBDMS,isomer #12	C/C(=C\CC1=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)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C)CO	4436.7	Semi standard non polar	33892256
Cnidimol 7-glucoside,4TBDMS,isomer #13	C/C(=C\CC1=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)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C)CO	4396.4	Semi standard non polar	33892256
Cnidimol 7-glucoside,4TBDMS,isomer #14	C/C(=C\CC1=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)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C)CO	4372.2	Semi standard non polar	33892256
Cnidimol 7-glucoside,4TBDMS,isomer #15	C/C(=C\CC1=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[Si](C)(C)C(C)(C)C)C=C2OC(C)=CC(=O)C2=C1O)CO	4439.9	Semi standard non polar	33892256
Cnidimol 7-glucoside,4TBDMS,isomer #2	C/C(=C\CC1=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)C=C2OC(C)=CC(=O)C2=C1O)CO[Si](C)(C)C(C)(C)C	4454.0	Semi standard non polar	33892256
Cnidimol 7-glucoside,4TBDMS,isomer #3	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	4396.0	Semi standard non polar	33892256
Cnidimol 7-glucoside,4TBDMS,isomer #4	C/C(=C\CC1=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)C=C2OC(C)=CC(=O)C2=C1O)CO[Si](C)(C)C(C)(C)C	4430.9	Semi standard non polar	33892256
Cnidimol 7-glucoside,4TBDMS,isomer #5	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	4398.6	Semi standard non polar	33892256
Cnidimol 7-glucoside,4TBDMS,isomer #6	C/C(=C\CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	4399.0	Semi standard non polar	33892256
Cnidimol 7-glucoside,4TBDMS,isomer #7	C/C(=C\CC1=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)C=C2OC(C)=CC(=O)C2=C1O)CO[Si](C)(C)C(C)(C)C	4410.6	Semi standard non polar	33892256
Cnidimol 7-glucoside,4TBDMS,isomer #8	C/C(=C\CC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	4381.9	Semi standard non polar	33892256
Cnidimol 7-glucoside,4TBDMS,isomer #9	C/C(=C\CC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C2OC(C)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	4387.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cnidimol 7-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-9305800000-c8f0993ecde4edc16635	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cnidimol 7-glucoside GC-MS (3 TMS) - 70eV, Positive	splash10-000l-4331049000-c8724aea5887252bc626	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cnidimol 7-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 - Cnidimol 7-glucoside 10V, Positive-QTOF	splash10-05i9-0090800000-2205db86f746274ca512	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cnidimol 7-glucoside 20V, Positive-QTOF	splash10-0a4i-1090100000-6acf85bac9d2aa1ba396	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cnidimol 7-glucoside 40V, Positive-QTOF	splash10-0a4i-4190000000-d44015b88d76f9a7626f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cnidimol 7-glucoside 10V, Negative-QTOF	splash10-002r-0151900000-2e9c3735b6c0e3aafbb0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cnidimol 7-glucoside 20V, Negative-QTOF	splash10-056r-1191200000-71d2a1530f87540b8d0c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cnidimol 7-glucoside 40V, Negative-QTOF	splash10-056v-2190000000-d5a004a321baec31bcca	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cnidimol 7-glucoside 10V, Negative-QTOF	splash10-014r-0000900000-89679fa670f888a99990	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cnidimol 7-glucoside 20V, Negative-QTOF	splash10-0a4i-2194500000-046486367329fd03e87c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cnidimol 7-glucoside 40V, Negative-QTOF	splash10-0pvl-4192000000-158b348318aeaa1d08ce	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cnidimol 7-glucoside 10V, Positive-QTOF	splash10-0aor-0096400000-1b368f96e10a17031e84	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cnidimol 7-glucoside 20V, Positive-QTOF	splash10-0a4i-0090000000-6f0c010a8133faa5a6ce	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cnidimol 7-glucoside 40V, Positive-QTOF	splash10-05mk-2392000000-bfe3edabcc1d159888cb	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020265

KNApSAcK ID

C00055294

Chemspider ID

74886483

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752838

PDB ID

Not Available

ChEBI ID

175530

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 Cnidimol 7-glucoside (HMDB0040502)

MOL for HMDB0040502 (Cnidimol 7-glucoside)

3D MOL for HMDB0040502 (Cnidimol 7-glucoside)

3D SDF for HMDB0040502 (Cnidimol 7-glucoside)

3D-SDF for HMDB0040502 (Cnidimol 7-glucoside)

PDB for HMDB0040502 (Cnidimol 7-glucoside)

3D PDB for HMDB0040502 (Cnidimol 7-glucoside)

SMILES for HMDB0040502 (Cnidimol 7-glucoside)

INCHI for HMDB0040502 (Cnidimol 7-glucoside)

Structure for HMDB0040502 (Cnidimol 7-glucoside)

3D Structure for HMDB0040502 (Cnidimol 7-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra