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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:43:11 UTC

Update Date

2022-03-07 02:55:20 UTC

HMDB ID

HMDB0037468

Secondary Accession Numbers

HMDB37468

Metabolite Identification

Common Name

Spinacetin 3-glucoside

Description

Spinacetin 3-glucoside belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Spinacetin 3-glucoside has been detected, but not quantified in, herbs and spices. This could make spinacetin 3-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Spinacetin 3-glucoside.

Structure

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

  Mrv0541 02241208312D          

 36 39  0  0  0  0            999 V2000
    1.4285    1.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565    0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    1.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -0.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551   -1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -3.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -3.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432   -2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272   -2.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272   -1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -0.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5697   -2.4723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    3.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551    1.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    3.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 32  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 34  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 35  1  0  0  0  0
M  END

HMDB0037468
     RDKit          3D
Spinacetin 3-glucoside
 60 63  0  0  0  0  0  0  0  0999 V2000
   -1.4602    3.1677   -3.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484    3.6640   -3.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030    2.9343   -2.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164    1.6417   -2.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    0.9664   -1.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -0.3295   -0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025   -1.0012   -0.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093   -2.1505   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555   -2.7530    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -3.9782    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2752   -4.5541    0.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000   -4.6484    1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937   -5.9030    1.7482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144   -5.9551    3.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -4.0493    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767   -4.7508    1.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531   -2.8091    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506   -2.1728    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -2.7180    0.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979   -0.9143   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227   -0.3776   -0.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6114    0.4787    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9817    1.6080   -0.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994    2.4355    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275    3.2805    1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826    4.0915    0.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1544    1.7120    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0283    2.5231    1.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8605    0.5045    1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988    0.8667    2.6775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -0.3431    0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861   -1.1992   -0.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466    1.5999   -1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0693    2.8764   -1.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599    3.5594   -2.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    4.8406   -3.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735    2.0668   -3.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526    3.5930   -4.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2089    3.5151   -2.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.1732   -2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   -2.2356   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3255   -5.4568    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428   -6.8224    3.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519   -5.0440    3.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1784   -5.9650    3.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -4.5808    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607    0.6910    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747    3.1852   -0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2363    2.7355    2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3048    3.9619    1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043    4.9762    1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6500    1.3941   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680    2.5688    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7942   -0.1050    1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519    0.4138    2.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3631   -0.9517    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724   -1.0652   -1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524    1.0660   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0304    3.3617   -1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5659    5.3804   -3.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  5 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35  3  1  0
 20  6  2  0
 31 22  1  0
 17  8  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  9 41  1  0
 11 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
 32 57  1  0
 33 58  1  0
 34 59  1  0
 36 60  1  0
M  END

  Mrv0541 02241208312D          

 36 39  0  0  0  0            999 V2000
    1.4285    1.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565    0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    1.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -0.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551   -1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -3.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -3.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432   -2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272   -2.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272   -1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -0.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5697   -2.4723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    3.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551    1.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    3.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 32  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 34  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037468

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O13/c1-32-11-5-8(3-4-9(11)25)20-22(36-23-19(31)18(30)15(27)13(7-24)35-23)17(29)14-12(34-20)6-10(26)21(33-2)16(14)28/h3-6,13,15,18-19,23-28,30-31H,7H2,1-2H3

> <INCHI_KEY>
MPUCOEGUJZQKTC-UHFFFAOYSA-N

> <FORMULA>
C23H24O13

> <MOLECULAR_WEIGHT>
508.4289

> <EXACT_MASS>
508.121690854

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
48.30492146742152

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
-0.156612505666667

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.92873353595948

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.957620140827391

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109237118166

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999998

> <JCHEM_REFRACTIVITY>
120.22099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037468
     RDKit          3D
Spinacetin 3-glucoside
 60 63  0  0  0  0  0  0  0  0999 V2000
   -1.4602    3.1677   -3.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484    3.6640   -3.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030    2.9343   -2.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164    1.6417   -2.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    0.9664   -1.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -0.3295   -0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025   -1.0012   -0.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093   -2.1505   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555   -2.7530    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -3.9782    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2752   -4.5541    0.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000   -4.6484    1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937   -5.9030    1.7482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144   -5.9551    3.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -4.0493    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767   -4.7508    1.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531   -2.8091    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506   -2.1728    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -2.7180    0.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979   -0.9143   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227   -0.3776   -0.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6114    0.4787    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9817    1.6080   -0.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994    2.4355    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275    3.2805    1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826    4.0915    0.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1544    1.7120    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0283    2.5231    1.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8605    0.5045    1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988    0.8667    2.6775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -0.3431    0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861   -1.1992   -0.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466    1.5999   -1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0693    2.8764   -1.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599    3.5594   -2.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    4.8406   -3.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735    2.0668   -3.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526    3.5930   -4.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2089    3.5151   -2.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.1732   -2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   -2.2356   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3255   -5.4568    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428   -6.8224    3.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519   -5.0440    3.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1784   -5.9650    3.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -4.5808    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607    0.6910    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747    3.1852   -0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2363    2.7355    2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3048    3.9619    1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043    4.9762    1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6500    1.3941   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680    2.5688    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7942   -0.1050    1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519    0.4138    2.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3631   -0.9517    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724   -1.0652   -1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524    1.0660   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0304    3.3617   -1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5659    5.3804   -3.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  5 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35  3  1  0
 20  6  2  0
 31 22  1  0
 17  8  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  9 41  1  0
 11 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
 32 57  1  0
 33 58  1  0
 34 59  1  0
 36 60  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       2.667   2.311   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667   0.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.000   0.003   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.332   0.769   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.663  -0.003   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.001   2.311   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.001   0.769   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.333   0.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.335  -1.537   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -2.309   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.000  -1.539   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.330  -2.309   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.332  -6.929   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.998  -6.157   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.001  -4.618   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.664  -3.846   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.664  -2.306   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.998  -1.537   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.332  -2.306   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335  -3.848   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.663  -4.615   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.001  -2.309   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.335  -1.539   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.333   0.003   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.667   0.772   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.664   2.309   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.330   3.078   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.333   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.001   5.390   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.001   6.929   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -5.330   2.311   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.998   3.081   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.998   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.664   5.390   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.667   6.929   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -5.332   5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    6    8   24                                                  
CONECT    8    2    7    9                                                  
CONECT    9    8   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11    3   10   12                                                  
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   15   19   21                                                  
CONECT   21   20                                                            
CONECT   22    9   23                                                       
CONECT   23   17   22   24                                                  
CONECT   24    7   23   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   26   31   33                                                  
CONECT   33   32   34   36                                                  
CONECT   34   28   33   35                                                  
CONECT   35   34                                                            
CONECT   36   33                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0037468
HETATM    1  C1  UNL     1      -1.460   3.168  -3.541  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.148   3.664  -3.314  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.803   2.934  -2.688  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.616   1.642  -2.176  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.615   0.966  -1.556  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.467  -0.330  -0.907  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.602  -1.001  -0.654  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.709  -2.150  -0.092  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.955  -2.753   0.119  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.017  -3.978   0.722  1.00  0.00           C  
HETATM   11  O3  UNL     1       5.275  -4.554   0.918  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.900  -4.648   1.132  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.994  -5.903   1.748  1.00  0.00           O  
HETATM   14  C10 UNL     1       3.114  -5.955   3.163  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.652  -4.049   0.923  1.00  0.00           C  
HETATM   16  O5  UNL     1       0.577  -4.751   1.346  1.00  0.00           O  
HETATM   17  C12 UNL     1       1.553  -2.809   0.316  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.351  -2.173   0.086  1.00  0.00           C  
HETATM   19  O6  UNL     1      -0.714  -2.718   0.429  1.00  0.00           O  
HETATM   20  C14 UNL     1       0.298  -0.914  -0.533  1.00  0.00           C  
HETATM   21  O7  UNL     1      -0.923  -0.378  -0.704  1.00  0.00           O  
HETATM   22  C15 UNL     1      -1.611   0.479   0.237  1.00  0.00           C  
HETATM   23  O8  UNL     1      -1.982   1.608  -0.377  1.00  0.00           O  
HETATM   24  C16 UNL     1      -2.899   2.435   0.164  1.00  0.00           C  
HETATM   25  C17 UNL     1      -2.427   3.280   1.324  1.00  0.00           C  
HETATM   26  O9  UNL     1      -1.383   4.091   0.967  1.00  0.00           O  
HETATM   27  C18 UNL     1      -4.154   1.712   0.498  1.00  0.00           C  
HETATM   28  O10 UNL     1      -5.028   2.523   1.230  1.00  0.00           O  
HETATM   29  C19 UNL     1      -3.861   0.504   1.356  1.00  0.00           C  
HETATM   30  O11 UNL     1      -3.599   0.867   2.678  1.00  0.00           O  
HETATM   31  C20 UNL     1      -2.753  -0.343   0.788  1.00  0.00           C  
HETATM   32  O12 UNL     1      -3.286  -1.199  -0.167  1.00  0.00           O  
HETATM   33  C21 UNL     1       2.847   1.600  -1.446  1.00  0.00           C  
HETATM   34  C22 UNL     1       3.069   2.876  -1.941  1.00  0.00           C  
HETATM   35  C23 UNL     1       2.060   3.559  -2.565  1.00  0.00           C  
HETATM   36  O13 UNL     1       2.260   4.841  -3.068  1.00  0.00           O  
HETATM   37  H1  UNL     1      -1.473   2.067  -3.717  1.00  0.00           H  
HETATM   38  H2  UNL     1      -1.753   3.593  -4.543  1.00  0.00           H  
HETATM   39  H3  UNL     1      -2.209   3.515  -2.830  1.00  0.00           H  
HETATM   40  H4  UNL     1      -0.330   1.173  -2.306  1.00  0.00           H  
HETATM   41  H5  UNL     1       4.842  -2.236  -0.199  1.00  0.00           H  
HETATM   42  H6  UNL     1       5.325  -5.457   1.360  1.00  0.00           H  
HETATM   43  H7  UNL     1       2.543  -6.822   3.514  1.00  0.00           H  
HETATM   44  H8  UNL     1       2.652  -5.044   3.578  1.00  0.00           H  
HETATM   45  H9  UNL     1       4.178  -5.965   3.488  1.00  0.00           H  
HETATM   46  H10 UNL     1      -0.350  -4.581   1.326  1.00  0.00           H  
HETATM   47  H11 UNL     1      -0.861   0.691   1.043  1.00  0.00           H  
HETATM   48  H12 UNL     1      -3.175   3.185  -0.642  1.00  0.00           H  
HETATM   49  H13 UNL     1      -2.236   2.735   2.247  1.00  0.00           H  
HETATM   50  H14 UNL     1      -3.305   3.962   1.555  1.00  0.00           H  
HETATM   51  H15 UNL     1      -1.504   4.976   1.386  1.00  0.00           H  
HETATM   52  H16 UNL     1      -4.650   1.394  -0.441  1.00  0.00           H  
HETATM   53  H17 UNL     1      -4.668   2.569   2.155  1.00  0.00           H  
HETATM   54  H18 UNL     1      -4.794  -0.105   1.374  1.00  0.00           H  
HETATM   55  H19 UNL     1      -2.752   0.414   2.997  1.00  0.00           H  
HETATM   56  H20 UNL     1      -2.363  -0.952   1.617  1.00  0.00           H  
HETATM   57  H21 UNL     1      -2.872  -1.065  -1.047  1.00  0.00           H  
HETATM   58  H22 UNL     1       3.652   1.066  -0.954  1.00  0.00           H  
HETATM   59  H23 UNL     1       4.030   3.362  -1.848  1.00  0.00           H  
HETATM   60  H24 UNL     1       1.566   5.380  -3.526  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3
CONECT    3    4    4   35
CONECT    4    5   40
CONECT    5    6   33   33
CONECT    6    7   20   20
CONECT    7    8
CONECT    8    9    9   17
CONECT    9   10   41
CONECT   10   11   12   12
CONECT   11   42
CONECT   12   13   15
CONECT   13   14
CONECT   14   43   44   45
CONECT   15   16   17   17
CONECT   16   46
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22
CONECT   22   23   31   47
CONECT   23   24
CONECT   24   25   27   48
CONECT   25   26   49   50
CONECT   26   51
CONECT   27   28   29   52
CONECT   28   53
CONECT   29   30   31   54
CONECT   30   55
CONECT   31   32   56
CONECT   32   57
CONECT   33   34   58
CONECT   34   35   35   59
CONECT   35   36
CONECT   36   60
END

HMDB0037468
     RDKit          3D
Spinacetin 3-glucoside
 60 63  0  0  0  0  0  0  0  0999 V2000
   -1.4602    3.1677   -3.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484    3.6640   -3.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030    2.9343   -2.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164    1.6417   -2.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    0.9664   -1.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -0.3295   -0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025   -1.0012   -0.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093   -2.1505   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555   -2.7530    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -3.9782    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2752   -4.5541    0.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000   -4.6484    1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937   -5.9030    1.7482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144   -5.9551    3.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -4.0493    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767   -4.7508    1.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531   -2.8091    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506   -2.1728    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -2.7180    0.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979   -0.9143   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227   -0.3776   -0.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6114    0.4787    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9817    1.6080   -0.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994    2.4355    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275    3.2805    1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826    4.0915    0.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1544    1.7120    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0283    2.5231    1.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8605    0.5045    1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988    0.8667    2.6775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -0.3431    0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861   -1.1992   -0.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466    1.5999   -1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0693    2.8764   -1.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599    3.5594   -2.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    4.8406   -3.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735    2.0668   -3.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526    3.5930   -4.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2089    3.5151   -2.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.1732   -2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   -2.2356   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3255   -5.4568    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428   -6.8224    3.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519   -5.0440    3.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1784   -5.9650    3.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -4.5808    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607    0.6910    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747    3.1852   -0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2363    2.7355    2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3048    3.9619    1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043    4.9762    1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6500    1.3941   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680    2.5688    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7942   -0.1050    1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519    0.4138    2.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3631   -0.9517    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724   -1.0652   -1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524    1.0660   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0304    3.3617   -1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5659    5.3804   -3.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  5 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35  3  1  0
 20  6  2  0
 31 22  1  0
 17  8  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  9 41  1  0
 11 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
 32 57  1  0
 33 58  1  0
 34 59  1  0
 36 60  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₄O₁₃

Average Molecular Weight

508.4289

Monoisotopic Molecular Weight

508.121690854

IUPAC Name

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

Traditional Name

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

CAS Registry Number

81563-84-0

SMILES

COC1=CC(=CC=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O

InChI Identifier

InChI=1S/C23H24O13/c1-32-11-5-8(3-4-9(11)25)20-22(36-23-19(31)18(30)15(27)13(7-24)35-23)17(29)14-12(34-20)6-10(26)21(33-2)16(14)28/h3-6,13,15,18-19,23-28,30-31H,7H2,1-2H3

InChI Key

MPUCOEGUJZQKTC-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid C-glycosides

Alternative Parents

Substituents

Flavonoid c-glycoside
7-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
C-glycosyl compound
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Methoxyphenol
Anisole
Styrene
Phenoxy compound
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Pyranone
Phenol
Oxane
Fatty acyl
Monocyclic benzene moiety
Pyran
Benzenoid
Enoate ester
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Ether
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Oxacycle
Monocarboxylic acid or derivatives
Dialkyl ether
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organooxygen 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: HMDB0037468)
Cytoplasm (HMDB: HMDB0037468)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037468)

Source

Exogenous

Exogenous (HMDB: HMDB0037468)

Food

Food (HMDB: HMDB0037468)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0037468)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037468)

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	1.23 g/L	ALOGPS
logP	0.7	ALOGPS
logP	-0.16	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.96	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	204.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	120.22 m³·mol⁻¹	ChemAxon
Polarizability	48.3 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	206.658	30932474
DeepCCS	[M-H]-	204.262	30932474
DeepCCS	[M-2H]-	237.145	30932474
DeepCCS	[M+Na]+	213.019	30932474
AllCCS	[M+H]+	214.6	32859911
AllCCS	[M+H-H2O]+	212.5	32859911
AllCCS	[M+NH4]+	216.5	32859911
AllCCS	[M+Na]+	217.0	32859911
AllCCS	[M-H]-	214.0	32859911
AllCCS	[M+Na-2H]-	214.9	32859911
AllCCS	[M+HCOO]-	216.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Spinacetin 3-glucoside	COC1=CC(=CC=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O	6135.0	Standard polar	33892256
Spinacetin 3-glucoside	COC1=CC(=CC=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O	4387.2	Standard non polar	33892256
Spinacetin 3-glucoside	COC1=CC(=CC=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O	4568.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Spinacetin 3-glucoside,1TMS,isomer #1	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4464.5	Semi standard non polar	33892256
Spinacetin 3-glucoside,1TMS,isomer #2	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	4497.0	Semi standard non polar	33892256
Spinacetin 3-glucoside,1TMS,isomer #3	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	4457.0	Semi standard non polar	33892256
Spinacetin 3-glucoside,1TMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	4454.5	Semi standard non polar	33892256
Spinacetin 3-glucoside,1TMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	4466.4	Semi standard non polar	33892256
Spinacetin 3-glucoside,1TMS,isomer #6	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4470.6	Semi standard non polar	33892256
Spinacetin 3-glucoside,1TMS,isomer #7	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	4472.3	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TMS,isomer #1	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4313.7	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TMS,isomer #10	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	4313.3	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TMS,isomer #11	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	4317.9	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TMS,isomer #12	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4302.8	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TMS,isomer #13	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	4265.4	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TMS,isomer #14	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	4294.7	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TMS,isomer #15	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	4294.4	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TMS,isomer #16	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4296.4	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TMS,isomer #17	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	4259.4	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TMS,isomer #18	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	4315.2	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TMS,isomer #19	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4295.3	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TMS,isomer #2	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4278.1	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TMS,isomer #20	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	4254.7	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TMS,isomer #21	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4318.7	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TMS,isomer #3	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4300.9	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4304.7	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4303.0	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TMS,isomer #6	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4296.2	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TMS,isomer #7	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4304.0	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TMS,isomer #8	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	4272.8	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TMS,isomer #9	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	4317.9	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TMS,isomer #1	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4196.5	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TMS,isomer #10	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4185.7	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TMS,isomer #11	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4181.8	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TMS,isomer #12	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4190.0	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TMS,isomer #13	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4170.9	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TMS,isomer #14	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4169.1	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TMS,isomer #15	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4180.1	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TMS,isomer #16	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4170.0	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TMS,isomer #17	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4178.0	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TMS,isomer #18	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4164.7	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TMS,isomer #19	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4185.4	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TMS,isomer #2	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4177.2	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TMS,isomer #20	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	4132.7	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TMS,isomer #21	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	4122.3	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TMS,isomer #22	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	4139.2	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TMS,isomer #23	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	4160.1	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TMS,isomer #24	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	4187.3	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TMS,isomer #25	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	4168.0	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TMS,isomer #26	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4170.6	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TMS,isomer #27	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4158.8	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TMS,isomer #28	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4158.7	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TMS,isomer #29	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	4111.1	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TMS,isomer #3	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4178.5	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TMS,isomer #30	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	4113.2	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TMS,isomer #31	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	4161.8	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TMS,isomer #32	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4158.2	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TMS,isomer #33	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4165.9	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TMS,isomer #34	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	4118.1	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TMS,isomer #35	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4161.8	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4164.0	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4180.6	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TMS,isomer #6	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4129.8	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TMS,isomer #7	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4135.9	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TMS,isomer #8	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4125.9	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TMS,isomer #9	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4131.2	Semi standard non polar	33892256
Spinacetin 3-glucoside,4TMS,isomer #1	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4084.1	Semi standard non polar	33892256
Spinacetin 3-glucoside,4TMS,isomer #10	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4107.1	Semi standard non polar	33892256
Spinacetin 3-glucoside,4TMS,isomer #11	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4064.9	Semi standard non polar	33892256
Spinacetin 3-glucoside,4TMS,isomer #12	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4063.6	Semi standard non polar	33892256
Spinacetin 3-glucoside,4TMS,isomer #13	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4073.4	Semi standard non polar	33892256
Spinacetin 3-glucoside,4TMS,isomer #14	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4055.0	Semi standard non polar	33892256
Spinacetin 3-glucoside,4TMS,isomer #15	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4063.3	Semi standard non polar	33892256
Spinacetin 3-glucoside,4TMS,isomer #16	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4060.4	Semi standard non polar	33892256
Spinacetin 3-glucoside,4TMS,isomer #17	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4107.0	Semi standard non polar	33892256
Spinacetin 3-glucoside,4TMS,isomer #18	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4146.2	Semi standard non polar	33892256
Spinacetin 3-glucoside,4TMS,isomer #19	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4112.5	Semi standard non polar	33892256
Spinacetin 3-glucoside,4TMS,isomer #2	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4111.3	Semi standard non polar	33892256
Spinacetin 3-glucoside,4TMS,isomer #20	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4098.9	Semi standard non polar	33892256
Spinacetin 3-glucoside,4TMS,isomer #21	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4081.8	Semi standard non polar	33892256
Spinacetin 3-glucoside,4TMS,isomer #22	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4077.7	Semi standard non polar	33892256
Spinacetin 3-glucoside,4TMS,isomer #23	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4091.6	Semi standard non polar	33892256
Spinacetin 3-glucoside,4TMS,isomer #24	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4091.7	Semi standard non polar	33892256
Spinacetin 3-glucoside,4TMS,isomer #25	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4135.8	Semi standard non polar	33892256
Spinacetin 3-glucoside,4TMS,isomer #26	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4098.3	Semi standard non polar	33892256
Spinacetin 3-glucoside,4TMS,isomer #27	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	4048.6	Semi standard non polar	33892256
Spinacetin 3-glucoside,4TMS,isomer #28	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	4091.0	Semi standard non polar	33892256
Spinacetin 3-glucoside,4TMS,isomer #29	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	4048.5	Semi standard non polar	33892256
Spinacetin 3-glucoside,4TMS,isomer #3	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4086.2	Semi standard non polar	33892256
Spinacetin 3-glucoside,4TMS,isomer #30	COC1=CC(C2=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(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	4113.3	Semi standard non polar	33892256
Spinacetin 3-glucoside,4TMS,isomer #31	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4082.3	Semi standard non polar	33892256
Spinacetin 3-glucoside,4TMS,isomer #32	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4090.7	Semi standard non polar	33892256
Spinacetin 3-glucoside,4TMS,isomer #33	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4092.5	Semi standard non polar	33892256
Spinacetin 3-glucoside,4TMS,isomer #34	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	4039.4	Semi standard non polar	33892256
Spinacetin 3-glucoside,4TMS,isomer #35	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4088.8	Semi standard non polar	33892256
Spinacetin 3-glucoside,4TMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4113.1	Semi standard non polar	33892256
Spinacetin 3-glucoside,4TMS,isomer #5	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4115.9	Semi standard non polar	33892256
Spinacetin 3-glucoside,4TMS,isomer #6	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4104.7	Semi standard non polar	33892256
Spinacetin 3-glucoside,4TMS,isomer #7	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4123.8	Semi standard non polar	33892256
Spinacetin 3-glucoside,4TMS,isomer #8	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4101.1	Semi standard non polar	33892256
Spinacetin 3-glucoside,4TMS,isomer #9	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4107.1	Semi standard non polar	33892256
Spinacetin 3-glucoside,5TMS,isomer #1	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4052.4	Semi standard non polar	33892256
Spinacetin 3-glucoside,5TMS,isomer #10	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4068.7	Semi standard non polar	33892256
Spinacetin 3-glucoside,5TMS,isomer #11	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4043.9	Semi standard non polar	33892256
Spinacetin 3-glucoside,5TMS,isomer #12	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4061.4	Semi standard non polar	33892256
Spinacetin 3-glucoside,5TMS,isomer #13	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4034.7	Semi standard non polar	33892256
Spinacetin 3-glucoside,5TMS,isomer #14	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4020.2	Semi standard non polar	33892256
Spinacetin 3-glucoside,5TMS,isomer #15	COC1=CC(C2=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(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4093.5	Semi standard non polar	33892256
Spinacetin 3-glucoside,5TMS,isomer #16	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4053.0	Semi standard non polar	33892256
Spinacetin 3-glucoside,5TMS,isomer #17	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4072.6	Semi standard non polar	33892256
Spinacetin 3-glucoside,5TMS,isomer #18	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4046.8	Semi standard non polar	33892256
Spinacetin 3-glucoside,5TMS,isomer #19	COC1=CC(C2=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(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4095.4	Semi standard non polar	33892256
Spinacetin 3-glucoside,5TMS,isomer #2	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4046.8	Semi standard non polar	33892256
Spinacetin 3-glucoside,5TMS,isomer #20	COC1=CC(C2=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(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	4041.0	Semi standard non polar	33892256
Spinacetin 3-glucoside,5TMS,isomer #21	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4036.0	Semi standard non polar	33892256
Spinacetin 3-glucoside,5TMS,isomer #3	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4063.7	Semi standard non polar	33892256
Spinacetin 3-glucoside,5TMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4048.9	Semi standard non polar	33892256
Spinacetin 3-glucoside,5TMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4060.1	Semi standard non polar	33892256
Spinacetin 3-glucoside,5TMS,isomer #6	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4042.8	Semi standard non polar	33892256
Spinacetin 3-glucoside,5TMS,isomer #7	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4086.6	Semi standard non polar	33892256
Spinacetin 3-glucoside,5TMS,isomer #8	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4112.6	Semi standard non polar	33892256
Spinacetin 3-glucoside,5TMS,isomer #9	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4081.1	Semi standard non polar	33892256
Spinacetin 3-glucoside,1TBDMS,isomer #1	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4730.5	Semi standard non polar	33892256
Spinacetin 3-glucoside,1TBDMS,isomer #2	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	4735.4	Semi standard non polar	33892256
Spinacetin 3-glucoside,1TBDMS,isomer #3	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	4766.8	Semi standard non polar	33892256
Spinacetin 3-glucoside,1TBDMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	4764.3	Semi standard non polar	33892256
Spinacetin 3-glucoside,1TBDMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	4755.8	Semi standard non polar	33892256
Spinacetin 3-glucoside,1TBDMS,isomer #6	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4727.6	Semi standard non polar	33892256
Spinacetin 3-glucoside,1TBDMS,isomer #7	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	4728.3	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TBDMS,isomer #1	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4803.5	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TBDMS,isomer #10	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	4804.7	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TBDMS,isomer #11	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	4784.8	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TBDMS,isomer #12	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4798.2	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TBDMS,isomer #13	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	4781.9	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TBDMS,isomer #14	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	4806.2	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TBDMS,isomer #15	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	4805.0	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TBDMS,isomer #16	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4790.2	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TBDMS,isomer #17	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	4775.2	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TBDMS,isomer #18	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	4820.0	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TBDMS,isomer #19	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4780.3	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TBDMS,isomer #2	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4790.5	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TBDMS,isomer #20	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	4758.0	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TBDMS,isomer #21	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4835.5	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TBDMS,isomer #3	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4791.7	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TBDMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4809.3	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TBDMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4804.9	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TBDMS,isomer #6	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4789.5	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TBDMS,isomer #7	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4779.9	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TBDMS,isomer #8	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	4751.3	Semi standard non polar	33892256
Spinacetin 3-glucoside,2TBDMS,isomer #9	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	4794.7	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TBDMS,isomer #1	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4912.5	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TBDMS,isomer #10	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4888.9	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TBDMS,isomer #11	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4909.8	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TBDMS,isomer #12	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4884.5	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TBDMS,isomer #13	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4887.9	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TBDMS,isomer #14	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4886.5	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TBDMS,isomer #15	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4892.4	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TBDMS,isomer #16	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4851.7	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TBDMS,isomer #17	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4870.9	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TBDMS,isomer #18	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4890.0	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TBDMS,isomer #19	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4869.3	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TBDMS,isomer #2	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4889.3	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TBDMS,isomer #20	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	4810.3	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TBDMS,isomer #21	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	4825.1	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TBDMS,isomer #22	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	4801.2	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TBDMS,isomer #23	COC1=CC(C2=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(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	4896.0	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TBDMS,isomer #24	COC1=CC(C2=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(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	4897.1	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TBDMS,isomer #25	COC1=CC(C2=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(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	4893.9	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TBDMS,isomer #26	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4877.5	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TBDMS,isomer #27	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4873.5	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TBDMS,isomer #28	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4869.6	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TBDMS,isomer #29	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	4811.3	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TBDMS,isomer #3	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4898.4	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TBDMS,isomer #30	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	4810.9	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TBDMS,isomer #31	COC1=CC(C2=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(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	4875.4	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TBDMS,isomer #32	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4869.5	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TBDMS,isomer #33	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4878.3	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TBDMS,isomer #34	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	4813.9	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TBDMS,isomer #35	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4850.7	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TBDMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4889.3	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TBDMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4881.4	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TBDMS,isomer #6	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4819.8	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TBDMS,isomer #7	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4845.3	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TBDMS,isomer #8	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4842.5	Semi standard non polar	33892256
Spinacetin 3-glucoside,3TBDMS,isomer #9	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4819.8	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 - Spinacetin 3-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-06y6-8300900000-62689adff19fa014c1ad	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-glucoside GC-MS (2 TMS) - 70eV, Positive	splash10-000i-7400029000-87e32334bdb3fa9345c8	2017-10-06	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 - Spinacetin 3-glucoside 10V, Positive-QTOF	splash10-052b-0109440000-69885eda6200b56654c4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-glucoside 20V, Positive-QTOF	splash10-0002-0109000000-5ef0e1268a09596dfe87	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-glucoside 40V, Positive-QTOF	splash10-003s-2419000000-1de909fa327939c751b7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-glucoside 10V, Negative-QTOF	splash10-0a4j-1207390000-aecd0853bfba44f80887	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-glucoside 20V, Negative-QTOF	splash10-002b-1009200000-e8d258a744bc817922ac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-glucoside 40V, Negative-QTOF	splash10-00ba-2239000000-9b4b0e9372055ba1caa3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-glucoside 10V, Negative-QTOF	splash10-0a4i-0000090000-7a957f4d001c40f6d256	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-glucoside 20V, Negative-QTOF	splash10-0a4i-0005090000-224706770f410a0ad85b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-glucoside 40V, Negative-QTOF	splash10-0006-0009000000-615e0531981e54f99128	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-glucoside 10V, Positive-QTOF	splash10-0002-0009020000-647d3424f19e3e49962b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-glucoside 20V, Positive-QTOF	splash10-0a4k-0009090000-7a011420de1b37fcef63	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-glucoside 40V, Positive-QTOF	splash10-0002-0009000000-130d9651cdd5656bd65d	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB016533

KNApSAcK ID

C00005666

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

14539905

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Spinacetin 3-glucoside (HMDB0037468)

MOL for HMDB0037468 (Spinacetin 3-glucoside)

3D MOL for HMDB0037468 (Spinacetin 3-glucoside)

3D SDF for HMDB0037468 (Spinacetin 3-glucoside)

3D-SDF for HMDB0037468 (Spinacetin 3-glucoside)

PDB for HMDB0037468 (Spinacetin 3-glucoside)

3D PDB for HMDB0037468 (Spinacetin 3-glucoside)

SMILES for HMDB0037468 (Spinacetin 3-glucoside)

INCHI for HMDB0037468 (Spinacetin 3-glucoside)

Structure for HMDB0037468 (Spinacetin 3-glucoside)

3D Structure for HMDB0037468 (Spinacetin 3-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra