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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:17 UTC

Update Date

2022-03-07 02:53:29 UTC

HMDB ID

HMDB0032853

Secondary Accession Numbers

HMDB32853

Metabolite Identification

Common Name

3-(1,1-Dimethylallyl)scopoletin 7-glucoside

Description

3-(1,1-Dimethylallyl)scopoletin 7-glucoside belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. 3-(1,1-Dimethylallyl)scopoletin 7-glucoside has been detected, but not quantified in, herbs and spices. This could make 3-(1,1-dimethylallyl)scopoletin 7-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-(1,1-Dimethylallyl)scopoletin 7-glucoside.

Structure

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


  Mrv0541 05061306452D          

 30 32  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    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
    2.8579    0.0000    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
    5.7158    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   -0.4125    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   -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
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    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
    5.7158   -1.6500    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
    5.0013   -1.2375    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
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    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
    0.0000   -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
    1.4289   -1.6500    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
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  2  0  0  0  0
 14  8  2  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  0  0  0  0
 20 18  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21  5  1  0  0  0  0
 21 11  1  0  0  0  0
 22  9  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  2  0  0  0  0
 27  4  1  0  0  0  0
 27 13  1  0  0  0  0
 28 12  1  0  0  0  0
 28 19  1  0  0  0  0
 29 14  1  0  0  0  0
 29 20  1  0  0  0  0
 30 15  1  0  0  0  0
 30 20  1  0  0  0  0
M  END

HMDB0032853
     RDKit          3D
3-(1,1-Dimethylallyl)scopoletin 7-glucoside
 56 58  0  0  0  0  0  0  0  0999 V2000
    5.4655   -0.8599    2.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2552   -0.2063    1.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7483    0.1860    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876   -0.8440   -0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4145    1.4906   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2899    0.3234    0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923   -0.4684   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1173   -0.3287   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -1.1004   -1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1229   -0.9097   -0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573   -1.6830   -1.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -2.6444   -2.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425    0.0012   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661    0.2074    0.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1175   -0.3020   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632    0.7844   -0.9457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2355    0.5614   -0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8929    1.7225   -1.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2749    1.6235   -1.6260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7409    0.5826    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2647    1.8034    0.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5830    0.1614    1.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805    1.2159    1.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8867   -0.9612    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943   -1.5436    1.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724    0.7598    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306    0.6021    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    1.3470    1.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7355    1.2368    1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5294    1.9207    1.9760 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8400   -1.1475    3.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4339   -1.1113    2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    0.0421    1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -1.8733   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7813   -0.5713   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2998   -0.7426   -0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4588    1.2154   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9463    1.9781   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5601    2.1576    0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8834   -1.1868   -1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -1.8254   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118   -3.5783   -2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748   -2.8007   -3.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163   -2.2751   -3.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0194   -1.0875   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5355   -0.3613   -1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6500    2.6887   -1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4993    1.8467   -2.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6795    2.5298   -1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5071   -0.2226    0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2007    1.6712    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9322   -0.2149    2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8044    1.6869    2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6341   -1.6791    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1982   -1.2976    2.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1272    1.4802    1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29  6  1  0
 27  8  1  0
 24 15  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  4 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
  9 41  1  0
 12 42  1  0
 12 43  1  0
 12 44  1  0
 15 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
M  END


  Mrv0541 05061306452D          

 30 32  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    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
    2.8579    0.0000    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
    5.7158    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   -0.4125    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   -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
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    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
    5.7158   -1.6500    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
    5.0013   -1.2375    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
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    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
    0.0000   -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
    1.4289   -1.6500    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
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  2  0  0  0  0
 14  8  2  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  0  0  0  0
 20 18  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21  5  1  0  0  0  0
 21 11  1  0  0  0  0
 22  9  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  2  0  0  0  0
 27  4  1  0  0  0  0
 27 13  1  0  0  0  0
 28 12  1  0  0  0  0
 28 19  1  0  0  0  0
 29 14  1  0  0  0  0
 29 20  1  0  0  0  0
 30 15  1  0  0  0  0
 30 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032853

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(OC(=O)C(=C2)C(C)(C)C=C)C=C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O9/c1-5-21(2,3)11-6-10-7-13(27-4)14(8-12(10)28-19(11)26)29-20-18(25)17(24)16(23)15(9-22)30-20/h5-8,15-18,20,22-25H,1,9H2,2-4H3

> <INCHI_KEY>
USJIZVPRNYRDEY-UHFFFAOYSA-N

> <FORMULA>
C21H26O9

> <MOLECULAR_WEIGHT>
422.4257

> <EXACT_MASS>
422.15768243

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
42.877425287482865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
0.6218209840000005

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196043060888673

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200013122172624

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549436046

> <JCHEM_POLAR_SURFACE_AREA>
134.91000000000003

> <JCHEM_REFRACTIVITY>
104.76399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032853
     RDKit          3D
3-(1,1-Dimethylallyl)scopoletin 7-glucoside
 56 58  0  0  0  0  0  0  0  0999 V2000
    5.4655   -0.8599    2.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2552   -0.2063    1.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7483    0.1860    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876   -0.8440   -0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4145    1.4906   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2899    0.3234    0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923   -0.4684   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1173   -0.3287   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -1.1004   -1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1229   -0.9097   -0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573   -1.6830   -1.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -2.6444   -2.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425    0.0012   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661    0.2074    0.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1175   -0.3020   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632    0.7844   -0.9457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2355    0.5614   -0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8929    1.7225   -1.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2749    1.6235   -1.6260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7409    0.5826    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2647    1.8034    0.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5830    0.1614    1.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805    1.2159    1.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8867   -0.9612    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943   -1.5436    1.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724    0.7598    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306    0.6021    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    1.3470    1.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7355    1.2368    1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5294    1.9207    1.9760 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8400   -1.1475    3.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4339   -1.1113    2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    0.0421    1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -1.8733   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7813   -0.5713   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2998   -0.7426   -0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4588    1.2154   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9463    1.9781   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5601    2.1576    0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8834   -1.1868   -1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -1.8254   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118   -3.5783   -2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748   -2.8007   -3.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163   -2.2751   -3.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0194   -1.0875   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5355   -0.3613   -1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6500    2.6887   -1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4993    1.8467   -2.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6795    2.5298   -1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5071   -0.2226    0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2007    1.6712    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9322   -0.2149    2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8044    1.6869    2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6341   -1.6791    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1982   -1.2976    2.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1272    1.4802    1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29  6  1  0
 27  8  1  0
 24 15  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  4 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
  9 41  1  0
 12 42  1  0
 12 43  1  0
 12 44  1  0
 15 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   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      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   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       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   21                                                            
CONECT    3   21                                                            
CONECT    4   27                                                            
CONECT    5    1   21                                                       
CONECT    6   10   11                                                       
CONECT    7   10   13                                                       
CONECT    8   12   14                                                       
CONECT    9   15   22                                                       
CONECT   10    6    7   12                                                  
CONECT   11    6   19   21                                                  
CONECT   12    8   10   28                                                  
CONECT   13    7   14   27                                                  
CONECT   14    8   13   29                                                  
CONECT   15    9   16   30                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   20   25                                                  
CONECT   19   11   26   28                                                  
CONECT   20   18   29   30                                                  
CONECT   21    2    3    5   11                                             
CONECT   22    9                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27    4   13                                                       
CONECT   28   12   19                                                       
CONECT   29   14   20                                                       
CONECT   30   15   20                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0032853
HETATM    1  C1  UNL     1       5.465  -0.860   2.485  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.255  -0.206   1.661  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.748   0.186   0.329  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.188  -0.844  -0.678  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.414   1.491  -0.041  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.290   0.323   0.413  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.492  -0.468  -0.385  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.117  -0.329  -0.297  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.263  -1.100  -1.077  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.123  -0.910  -0.940  1.00  0.00           C  
HETATM   11  O1  UNL     1      -0.957  -1.683  -1.721  1.00  0.00           O  
HETATM   12  C11 UNL     1      -0.534  -2.644  -2.642  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.642   0.001  -0.071  1.00  0.00           C  
HETATM   14  O2  UNL     1      -1.966   0.207   0.084  1.00  0.00           O  
HETATM   15  C13 UNL     1      -3.117  -0.302  -0.452  1.00  0.00           C  
HETATM   16  O3  UNL     1      -3.863   0.784  -0.946  1.00  0.00           O  
HETATM   17  C14 UNL     1      -5.236   0.561  -0.890  1.00  0.00           C  
HETATM   18  C15 UNL     1      -5.893   1.722  -1.608  1.00  0.00           C  
HETATM   19  O4  UNL     1      -7.275   1.623  -1.626  1.00  0.00           O  
HETATM   20  C16 UNL     1      -5.741   0.583   0.544  1.00  0.00           C  
HETATM   21  O5  UNL     1      -6.265   1.803   0.909  1.00  0.00           O  
HETATM   22  C17 UNL     1      -4.583   0.161   1.447  1.00  0.00           C  
HETATM   23  O6  UNL     1      -3.681   1.216   1.556  1.00  0.00           O  
HETATM   24  C18 UNL     1      -3.887  -0.961   0.708  1.00  0.00           C  
HETATM   25  O7  UNL     1      -2.994  -1.544   1.613  1.00  0.00           O  
HETATM   26  C19 UNL     1       0.272   0.760   0.699  1.00  0.00           C  
HETATM   27  C20 UNL     1       1.631   0.602   0.593  1.00  0.00           C  
HETATM   28  O8  UNL     1       2.432   1.347   1.345  1.00  0.00           O  
HETATM   29  C21 UNL     1       3.736   1.237   1.283  1.00  0.00           C  
HETATM   30  O9  UNL     1       4.529   1.921   1.976  1.00  0.00           O  
HETATM   31  H1  UNL     1       5.840  -1.148   3.465  1.00  0.00           H  
HETATM   32  H2  UNL     1       4.434  -1.111   2.181  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.257   0.042   1.947  1.00  0.00           H  
HETATM   34  H4  UNL     1       5.952  -1.873  -0.401  1.00  0.00           H  
HETATM   35  H5  UNL     1       5.781  -0.571  -1.691  1.00  0.00           H  
HETATM   36  H6  UNL     1       7.300  -0.743  -0.775  1.00  0.00           H  
HETATM   37  H7  UNL     1       7.459   1.215  -0.373  1.00  0.00           H  
HETATM   38  H8  UNL     1       5.946   1.978  -0.901  1.00  0.00           H  
HETATM   39  H9  UNL     1       6.560   2.158   0.831  1.00  0.00           H  
HETATM   40  H10 UNL     1       3.883  -1.187  -1.071  1.00  0.00           H  
HETATM   41  H11 UNL     1       1.670  -1.825  -1.769  1.00  0.00           H  
HETATM   42  H12 UNL     1      -0.312  -3.578  -2.103  1.00  0.00           H  
HETATM   43  H13 UNL     1      -1.375  -2.801  -3.369  1.00  0.00           H  
HETATM   44  H14 UNL     1       0.316  -2.275  -3.237  1.00  0.00           H  
HETATM   45  H15 UNL     1      -3.019  -1.087  -1.215  1.00  0.00           H  
HETATM   46  H16 UNL     1      -5.535  -0.361  -1.427  1.00  0.00           H  
HETATM   47  H17 UNL     1      -5.650   2.689  -1.077  1.00  0.00           H  
HETATM   48  H18 UNL     1      -5.499   1.847  -2.638  1.00  0.00           H  
HETATM   49  H19 UNL     1      -7.680   2.530  -1.596  1.00  0.00           H  
HETATM   50  H20 UNL     1      -6.507  -0.223   0.608  1.00  0.00           H  
HETATM   51  H21 UNL     1      -7.201   1.671   1.232  1.00  0.00           H  
HETATM   52  H22 UNL     1      -4.932  -0.215   2.408  1.00  0.00           H  
HETATM   53  H23 UNL     1      -3.804   1.687   2.439  1.00  0.00           H  
HETATM   54  H24 UNL     1      -4.634  -1.679   0.323  1.00  0.00           H  
HETATM   55  H25 UNL     1      -3.198  -1.298   2.551  1.00  0.00           H  
HETATM   56  H26 UNL     1      -0.127   1.480   1.386  1.00  0.00           H  
CONECT    1    2    2   31   32
CONECT    2    3   33
CONECT    3    4    5    6
CONECT    4   34   35   36
CONECT    5   37   38   39
CONECT    6    7    7   29
CONECT    7    8   40
CONECT    8    9    9   27
CONECT    9   10   41
CONECT   10   11   13   13
CONECT   11   12
CONECT   12   42   43   44
CONECT   13   14   26
CONECT   14   15
CONECT   15   16   24   45
CONECT   16   17
CONECT   17   18   20   46
CONECT   18   19   47   48
CONECT   19   49
CONECT   20   21   22   50
CONECT   21   51
CONECT   22   23   24   52
CONECT   23   53
CONECT   24   25   54
CONECT   25   55
CONECT   26   27   27   56
CONECT   27   28
CONECT   28   29
CONECT   29   30   30
END

HMDB0032853
     RDKit          3D
3-(1,1-Dimethylallyl)scopoletin 7-glucoside
 56 58  0  0  0  0  0  0  0  0999 V2000
    5.4655   -0.8599    2.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2552   -0.2063    1.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7483    0.1860    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876   -0.8440   -0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4145    1.4906   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2899    0.3234    0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923   -0.4684   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1173   -0.3287   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -1.1004   -1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1229   -0.9097   -0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573   -1.6830   -1.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -2.6444   -2.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425    0.0012   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661    0.2074    0.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1175   -0.3020   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632    0.7844   -0.9457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2355    0.5614   -0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8929    1.7225   -1.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2749    1.6235   -1.6260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7409    0.5826    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2647    1.8034    0.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5830    0.1614    1.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805    1.2159    1.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8867   -0.9612    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943   -1.5436    1.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724    0.7598    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306    0.6021    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    1.3470    1.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7355    1.2368    1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5294    1.9207    1.9760 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8400   -1.1475    3.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4339   -1.1113    2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    0.0421    1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -1.8733   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7813   -0.5713   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2998   -0.7426   -0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4588    1.2154   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9463    1.9781   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5601    2.1576    0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8834   -1.1868   -1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -1.8254   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118   -3.5783   -2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748   -2.8007   -3.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163   -2.2751   -3.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0194   -1.0875   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5355   -0.3613   -1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6500    2.6887   -1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4993    1.8467   -2.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6795    2.5298   -1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5071   -0.2226    0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2007    1.6712    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9322   -0.2149    2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8044    1.6869    2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6341   -1.6791    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1982   -1.2976    2.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1272    1.4802    1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29  6  1  0
 27  8  1  0
 24 15  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  4 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
  9 41  1  0
 12 42  1  0
 12 43  1  0
 12 44  1  0
 15 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆O₉

Average Molecular Weight

422.4257

Monoisotopic Molecular Weight

422.15768243

IUPAC Name

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

Traditional Name

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

CAS Registry Number

208333-72-6

SMILES

COC1=CC2=C(OC(=O)C(=C2)C(C)(C)C=C)C=C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H26O9/c1-5-21(2,3)11-6-10-7-13(27-4)14(8-12(10)28-19(11)26)29-20-18(25)17(24)16(23)15(9-22)30-20/h5-8,15-18,20,22-25H,1,9H2,2-4H3

InChI Key

USJIZVPRNYRDEY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Coumarin glycosides

Direct Parent

Coumarin glycosides

Alternative Parents

Substituents

Coumarin-7-o-glycoside
Coumarin o-glycoside
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Anisole
Alkyl aryl ether
Pyranone
Benzenoid
Monosaccharide
Oxane
Pyran
Heteroaromatic compound
Secondary alcohol
Lactone
Acetal
Organoheterocyclic compound
Ether
Oxacycle
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
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: HMDB0032853)
Cytoplasm (HMDB: HMDB0032853)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032853)

Source

Exogenous

Exogenous (HMDB: HMDB0032853)

Food

Food (HMDB: HMDB0032853)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0032853)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0032853)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	112 - 114 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.37 g/L	ALOGPS
logP	0.9	ALOGPS
logP	0.62	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.91 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	104.76 m³·mol⁻¹	ChemAxon
Polarizability	42.88 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DarkChem	[M+H]+	198.598	31661259
DarkChem	[M-H]-	197.076	31661259
DeepCCS	[M+H]+	196.534	30932474
DeepCCS	[M-H]-	194.138	30932474
DeepCCS	[M-2H]-	227.359	30932474
DeepCCS	[M+Na]+	202.479	30932474
AllCCS	[M+H]+	200.2	32859911
AllCCS	[M+H-H2O]+	197.8	32859911
AllCCS	[M+NH4]+	202.5	32859911
AllCCS	[M+Na]+	203.1	32859911
AllCCS	[M-H]-	198.9	32859911
AllCCS	[M+Na-2H]-	199.6	32859911
AllCCS	[M+HCOO]-	200.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	5.13 minutes	32390414
Predicted by Siyang on May 30, 2022	10.8396 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.2 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	73.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1728.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	200.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	130.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	63.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	324.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	424.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	141.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	736.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	391.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1177.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	224.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	251.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	345.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	315.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	17.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(1,1-Dimethylallyl)scopoletin 7-glucoside	COC1=CC2=C(OC(=O)C(=C2)C(C)(C)C=C)C=C1OC1OC(CO)C(O)C(O)C1O	3619.6	Standard polar	33892256
3-(1,1-Dimethylallyl)scopoletin 7-glucoside	COC1=CC2=C(OC(=O)C(=C2)C(C)(C)C=C)C=C1OC1OC(CO)C(O)C(O)C1O	3202.8	Standard non polar	33892256
3-(1,1-Dimethylallyl)scopoletin 7-glucoside	COC1=CC2=C(OC(=O)C(=C2)C(C)(C)C=C)C=C1OC1OC(CO)C(O)C(O)C1O	3684.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(1,1-Dimethylallyl)scopoletin 7-glucoside,1TMS,isomer #1	C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C=C2OC1=O	3404.1	Semi standard non polar	33892256
3-(1,1-Dimethylallyl)scopoletin 7-glucoside,1TMS,isomer #2	C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C2OC1=O	3412.6	Semi standard non polar	33892256
3-(1,1-Dimethylallyl)scopoletin 7-glucoside,1TMS,isomer #3	C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C2OC1=O	3407.3	Semi standard non polar	33892256
3-(1,1-Dimethylallyl)scopoletin 7-glucoside,1TMS,isomer #4	C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C2OC1=O	3411.6	Semi standard non polar	33892256
3-(1,1-Dimethylallyl)scopoletin 7-glucoside,2TMS,isomer #1	C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=C2OC1=O	3331.8	Semi standard non polar	33892256
3-(1,1-Dimethylallyl)scopoletin 7-glucoside,2TMS,isomer #2	C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=C2OC1=O	3321.6	Semi standard non polar	33892256
3-(1,1-Dimethylallyl)scopoletin 7-glucoside,2TMS,isomer #3	C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=C2OC1=O	3328.8	Semi standard non polar	33892256
3-(1,1-Dimethylallyl)scopoletin 7-glucoside,2TMS,isomer #4	C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2OC1=O	3320.0	Semi standard non polar	33892256
3-(1,1-Dimethylallyl)scopoletin 7-glucoside,2TMS,isomer #5	C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2OC1=O	3327.2	Semi standard non polar	33892256
3-(1,1-Dimethylallyl)scopoletin 7-glucoside,2TMS,isomer #6	C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2OC1=O	3332.6	Semi standard non polar	33892256
3-(1,1-Dimethylallyl)scopoletin 7-glucoside,3TMS,isomer #1	C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2OC1=O	3308.2	Semi standard non polar	33892256
3-(1,1-Dimethylallyl)scopoletin 7-glucoside,3TMS,isomer #2	C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2OC1=O	3338.9	Semi standard non polar	33892256
3-(1,1-Dimethylallyl)scopoletin 7-glucoside,3TMS,isomer #3	C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2OC1=O	3302.0	Semi standard non polar	33892256
3-(1,1-Dimethylallyl)scopoletin 7-glucoside,3TMS,isomer #4	C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2OC1=O	3298.8	Semi standard non polar	33892256
3-(1,1-Dimethylallyl)scopoletin 7-glucoside,4TMS,isomer #1	C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2OC1=O	3352.0	Semi standard non polar	33892256
3-(1,1-Dimethylallyl)scopoletin 7-glucoside,1TBDMS,isomer #1	C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C=C2OC1=O	3673.5	Semi standard non polar	33892256
3-(1,1-Dimethylallyl)scopoletin 7-glucoside,1TBDMS,isomer #2	C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2OC1=O	3683.6	Semi standard non polar	33892256
3-(1,1-Dimethylallyl)scopoletin 7-glucoside,1TBDMS,isomer #3	C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2OC1=O	3675.7	Semi standard non polar	33892256
3-(1,1-Dimethylallyl)scopoletin 7-glucoside,1TBDMS,isomer #4	C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2OC1=O	3683.5	Semi standard non polar	33892256
3-(1,1-Dimethylallyl)scopoletin 7-glucoside,2TBDMS,isomer #1	C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2OC1=O	3836.3	Semi standard non polar	33892256
3-(1,1-Dimethylallyl)scopoletin 7-glucoside,2TBDMS,isomer #2	C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2OC1=O	3828.2	Semi standard non polar	33892256
3-(1,1-Dimethylallyl)scopoletin 7-glucoside,2TBDMS,isomer #3	C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2OC1=O	3829.4	Semi standard non polar	33892256
3-(1,1-Dimethylallyl)scopoletin 7-glucoside,2TBDMS,isomer #4	C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2OC1=O	3823.0	Semi standard non polar	33892256
3-(1,1-Dimethylallyl)scopoletin 7-glucoside,2TBDMS,isomer #5	C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2OC1=O	3835.3	Semi standard non polar	33892256
3-(1,1-Dimethylallyl)scopoletin 7-glucoside,2TBDMS,isomer #6	C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2OC1=O	3846.0	Semi standard non polar	33892256
3-(1,1-Dimethylallyl)scopoletin 7-glucoside,3TBDMS,isomer #1	C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(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)C3O)C=C2OC1=O	3995.6	Semi standard non polar	33892256
3-(1,1-Dimethylallyl)scopoletin 7-glucoside,3TBDMS,isomer #2	C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2OC1=O	4041.3	Semi standard non polar	33892256
3-(1,1-Dimethylallyl)scopoletin 7-glucoside,3TBDMS,isomer #3	C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2OC1=O	3995.7	Semi standard non polar	33892256
3-(1,1-Dimethylallyl)scopoletin 7-glucoside,3TBDMS,isomer #4	C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2OC1=O	3992.7	Semi standard non polar	33892256
3-(1,1-Dimethylallyl)scopoletin 7-glucoside,4TBDMS,isomer #1	C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(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)C3O[Si](C)(C)C(C)(C)C)C=C2OC1=O	4217.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(1,1-Dimethylallyl)scopoletin 7-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9216400000-b35c0d4ddb83c42be535	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(1,1-Dimethylallyl)scopoletin 7-glucoside GC-MS (3 TMS) - 70eV, Positive	splash10-00di-2263139000-5ff6b9c1994eee568caf	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(1,1-Dimethylallyl)scopoletin 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 - 3-(1,1-Dimethylallyl)scopoletin 7-glucoside 10V, Positive-QTOF	splash10-03k9-1090600000-9763bb9d1b3abbf6633b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)scopoletin 7-glucoside 20V, Positive-QTOF	splash10-03xr-2090000000-1c31f13667805e6f7d5e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)scopoletin 7-glucoside 40V, Positive-QTOF	splash10-0297-3290000000-d49fc0d3d68d6a061ff2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)scopoletin 7-glucoside 10V, Negative-QTOF	splash10-05fr-2362900000-eb320cded18f156f4017	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)scopoletin 7-glucoside 20V, Negative-QTOF	splash10-0a4l-1291100000-72d71a2e05e265f0655e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)scopoletin 7-glucoside 40V, Negative-QTOF	splash10-05mo-2190000000-d5ae73ab358612467f6d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)scopoletin 7-glucoside 10V, Negative-QTOF	splash10-00di-0001900000-6af111d59838d81abf5e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)scopoletin 7-glucoside 20V, Negative-QTOF	splash10-006x-3079400000-2d28b2704e3066e97ad4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)scopoletin 7-glucoside 40V, Negative-QTOF	splash10-0006-2391000000-9b45359d7b4737f49193	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)scopoletin 7-glucoside 10V, Positive-QTOF	splash10-00di-0051900000-b86ee751c0a4b25f6bce	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)scopoletin 7-glucoside 20V, Positive-QTOF	splash10-01pt-0493200000-289eacb8dea73bdfbc67	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)scopoletin 7-glucoside 40V, Positive-QTOF	splash10-0aor-9256000000-f31963e9625ed3104325	2021-09-23	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

FDB010830

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751335

PDB ID

Not Available

ChEBI ID

169019

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.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

3-(1,1-Dimethylallyl)scopoletin 7-glucoside → 6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[6-methoxy-3-(2-methylbut-3-en-2-yl)-2-oxo-2H-chromen-7-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
3-(1,1-Dimethylallyl)scopoletin 7-glucoside → 6-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[6-methoxy-3-(2-methylbut-3-en-2-yl)-2-oxo-2H-chromen-7-yl]oxy}oxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
3-(1,1-Dimethylallyl)scopoletin 7-glucoside → 6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{[6-methoxy-3-(2-methylbut-3-en-2-yl)-2-oxo-2H-chromen-7-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
3-(1,1-Dimethylallyl)scopoletin 7-glucoside → 3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-{[6-methoxy-3-(2-methylbut-3-en-2-yl)-2-oxo-2H-chromen-7-yl]oxy}oxan-2-yl)methoxy]oxane-2-carboxylic acid	details

Showing metabocard for 3-(1,1-Dimethylallyl)scopoletin 7-glucoside (HMDB0032853)

MOL for HMDB0032853 (3-(1,1-Dimethylallyl)scopoletin 7-glucoside)

3D MOL for HMDB0032853 (3-(1,1-Dimethylallyl)scopoletin 7-glucoside)

3D SDF for HMDB0032853 (3-(1,1-Dimethylallyl)scopoletin 7-glucoside)

3D-SDF for HMDB0032853 (3-(1,1-Dimethylallyl)scopoletin 7-glucoside)

PDB for HMDB0032853 (3-(1,1-Dimethylallyl)scopoletin 7-glucoside)

3D PDB for HMDB0032853 (3-(1,1-Dimethylallyl)scopoletin 7-glucoside)

SMILES for HMDB0032853 (3-(1,1-Dimethylallyl)scopoletin 7-glucoside)

INCHI for HMDB0032853 (3-(1,1-Dimethylallyl)scopoletin 7-glucoside)

Structure for HMDB0032853 (3-(1,1-Dimethylallyl)scopoletin 7-glucoside)

3D Structure for HMDB0032853 (3-(1,1-Dimethylallyl)scopoletin 7-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions