Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:42:27 UTC

Update Date

2022-03-07 02:55:20 UTC

HMDB ID

HMDB0037457

Secondary Accession Numbers

HMDB37457

Metabolite Identification

Common Name

Spinatoside

Description

Spinatoside belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid. Spinatoside has been detected, but not quantified in, green vegetables and spinaches (Spinacia oleracea). This could make spinatoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Spinatoside.

Structure

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

  Mrv0541 02241209332D          

 37 40  0  0  0  0            999 V2000
   -3.1799   -1.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799   -0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654   -0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509   -0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509   -1.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925    2.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    1.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925    0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    1.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925   -0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -0.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364   -0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364    0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509    0.8922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654    0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943    0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943   -0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6088   -0.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3233   -0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6088    0.8922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    2.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465    2.1297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0590    2.8442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6465    3.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590    1.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8840    1.4152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2964    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1215    0.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8839   -0.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965    2.1297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8840    2.8442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2965    3.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1215    2.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
 16 17  1  0  0  0  0
 17 18  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
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 25  1  0  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  6  0  0  0
 27 35  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 34  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 34 37  1  6  0  0  0
M  END

HMDB0037457
     RDKit          3D
Spinatoside
 59 62  0  0  0  0  0  0  0  0999 V2000
   -8.7930    1.8194    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1165    1.2938    1.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7644    1.0179    0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8201    1.9690    1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2660    3.2101    1.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741    1.7262    1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607    0.4709    0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7903    0.2727    0.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3188   -0.8960    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8523   -1.0053   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879    0.1553    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844    0.1358    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910   -1.0448   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670   -1.1117   -0.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912   -0.0919   -0.1320 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1429   -0.0465   -1.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    1.1684   -1.2457 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4972    1.4177   -2.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501    0.5881   -3.4425 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2164    2.5824   -2.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8204    1.1824   -0.0941 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5220    2.3806   -0.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9782    1.0677    1.1790 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8384    1.1138    2.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2297   -0.2318    1.0778 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5373   -0.5575    2.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335   -2.1910   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657   -3.4352   -0.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1659   -2.1699   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722   -1.8890   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959   -3.1559   -0.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303   -3.4103   -2.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5547   -1.7005   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3445   -2.6500   -0.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0138   -0.4791    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3641   -0.2484    0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3529   -1.1593    0.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0443    0.9159   -0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7153    2.3152    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1482    2.5043   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6194    3.9694    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7471    2.5041    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087    1.0996    0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285    1.0812    0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107    0.8948   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1120    2.0311   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8902    3.4676   -2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4847    0.2935   -0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0303    2.4287    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2583    1.8970    1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0429    0.2068    2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9643   -1.0303    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -1.5623    2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8618   -3.4797   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694   -3.1300   -0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330   -3.6751   -2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420   -4.2572   -2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776   -2.4988   -2.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3914   -2.0738   -0.0033 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 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  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 13 27  1  0
 27 28  1  0
 27 29  2  0
  9 30  2  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 36  3  1  0
 35  7  1  0
 29 10  1  0
 25 15  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  6 42  1  0
 11 43  1  0
 12 44  1  0
 15 45  1  1
 17 46  1  1
 20 47  1  0
 21 48  1  6
 22 49  1  0
 23 50  1  1
 24 51  1  0
 25 52  1  6
 26 53  1  0
 28 54  1  0
 29 55  1  0
 32 56  1  0
 32 57  1  0
 32 58  1  0
 37 59  1  0
M  END

  Mrv0541 02241209332D          

 37 40  0  0  0  0            999 V2000
   -3.1799   -1.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799   -0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654   -0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509   -0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509   -1.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925    2.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    1.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925    0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    1.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925   -0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -0.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364   -0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364    0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509    0.8922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654    0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943    0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943   -0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6088   -0.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3233   -0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6088    0.8922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    2.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465    2.1297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0590    2.8442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6465    3.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590    1.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8840    1.4152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2964    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1215    0.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8839   -0.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965    2.1297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8840    2.8442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2965    3.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1215    2.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
 16 17  1  0  0  0  0
 17 18  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
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 25  1  0  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  6  0  0  0
 27 35  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 34  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 34 37  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0037457

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C2=C(OC(C3=CC=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(O)=C3)=C(OC)C2=O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O14/c1-33-19-9(25)6-11-12(13(19)26)14(27)20(34-2)18(35-11)7-3-4-10(8(24)5-7)36-23-17(30)15(28)16(29)21(37-23)22(31)32/h3-6,15-17,21,23-26,28-30H,1-2H3,(H,31,32)/t15-,16-,17+,21-,23+/m0/s1

> <INCHI_KEY>
YIDAQAJEKNRLJS-QJAHINBCSA-N

> <FORMULA>
C23H22O14

> <MOLECULAR_WEIGHT>
522.4124

> <EXACT_MASS>
522.100955412

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
48.93629258337124

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-3,6-dimethoxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
0.16366203233333312

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.96505547066956

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.972228369927507

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279752815907

> <JCHEM_POLAR_SURFACE_AREA>
221.89999999999998

> <JCHEM_REFRACTIVITY>
120.08839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037457
     RDKit          3D
Spinatoside
 59 62  0  0  0  0  0  0  0  0999 V2000
   -8.7930    1.8194    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1165    1.2938    1.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7644    1.0179    0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8201    1.9690    1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2660    3.2101    1.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741    1.7262    1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607    0.4709    0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7903    0.2727    0.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3188   -0.8960    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8523   -1.0053   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879    0.1553    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844    0.1358    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910   -1.0448   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670   -1.1117   -0.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912   -0.0919   -0.1320 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1429   -0.0465   -1.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    1.1684   -1.2457 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4972    1.4177   -2.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501    0.5881   -3.4425 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2164    2.5824   -2.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8204    1.1824   -0.0941 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5220    2.3806   -0.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9782    1.0677    1.1790 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8384    1.1138    2.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2297   -0.2318    1.0778 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5373   -0.5575    2.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335   -2.1910   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657   -3.4352   -0.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1659   -2.1699   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722   -1.8890   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959   -3.1559   -0.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303   -3.4103   -2.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5547   -1.7005   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3445   -2.6500   -0.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0138   -0.4791    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3641   -0.2484    0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3529   -1.1593    0.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0443    0.9159   -0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7153    2.3152    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1482    2.5043   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6194    3.9694    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7471    2.5041    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087    1.0996    0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285    1.0812    0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107    0.8948   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1120    2.0311   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8902    3.4676   -2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4847    0.2935   -0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0303    2.4287    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2583    1.8970    1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0429    0.2068    2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9643   -1.0303    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -1.5623    2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8618   -3.4797   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694   -3.1300   -0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330   -3.6751   -2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420   -4.2572   -2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776   -2.4988   -2.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3914   -2.0738   -0.0033 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 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  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 13 27  1  0
 27 28  1  0
 27 29  2  0
  9 30  2  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 36  3  1  0
 35  7  1  0
 29 10  1  0
 25 15  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  6 42  1  0
 11 43  1  0
 12 44  1  0
 15 45  1  1
 17 46  1  1
 20 47  1  0
 21 48  1  6
 22 49  1  0
 23 50  1  1
 24 51  1  0
 25 52  1  6
 26 53  1  0
 28 54  1  0
 29 55  1  0
 32 56  1  0
 32 57  1  0
 32 58  1  0
 37 59  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      -5.936  -2.955   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.936  -1.415   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.602  -0.645   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.268  -1.415   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.268  -2.955   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.733   5.515   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.733   3.975   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.601   3.205   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.601   1.665   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.733   0.895   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.066   1.665   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.066   3.205   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.733  -0.645   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.601  -1.415   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.935  -0.645   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.935   0.895   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.268   1.665   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.602   0.895   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.936   1.665   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.269   0.895   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.269  -0.645   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -8.603  -1.415   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -9.937  -0.645   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.603   1.665   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.400   3.975   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.940   3.975   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.710   5.309   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.940   6.643   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.710   2.642   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.250   2.642   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.020   1.308   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.560   1.308   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       7.250  -0.026   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.020   3.975   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.250   5.309   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.020   6.643   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.560   3.975   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5   15                                                  
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    7   11   25                                                  
CONECT   13   14                                                            
CONECT   14   13   15                                                       
CONECT   15    4   14   16                                                  
CONECT   16    9   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18    3   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21    2   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   20                                                            
CONECT   25   12   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28   35                                                  
CONECT   28   27                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   30   35   37                                                  
CONECT   35   27   34   36                                                  
CONECT   36   35                                                            
CONECT   37   34                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0037457
HETATM    1  C1  UNL     1      -8.793   1.819   0.012  1.00  0.00           C  
HETATM    2  O1  UNL     1      -8.117   1.294   1.150  1.00  0.00           O  
HETATM    3  C2  UNL     1      -6.764   1.018   0.984  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.820   1.969   1.246  1.00  0.00           C  
HETATM    5  O2  UNL     1      -6.266   3.210   1.681  1.00  0.00           O  
HETATM    6  C4  UNL     1      -4.474   1.726   1.092  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.061   0.471   0.654  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.790   0.273   0.518  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.319  -0.896   0.105  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.852  -1.005  -0.011  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.088   0.155   0.076  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.284   0.136   0.017  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.991  -1.045  -0.133  1.00  0.00           C  
HETATM   14  O4  UNL     1       3.367  -1.112  -0.197  1.00  0.00           O  
HETATM   15  C11 UNL     1       4.291  -0.092  -0.132  1.00  0.00           C  
HETATM   16  O5  UNL     1       5.143  -0.047  -1.244  1.00  0.00           O  
HETATM   17  C12 UNL     1       5.810   1.168  -1.246  1.00  0.00           C  
HETATM   18  C13 UNL     1       6.497   1.418  -2.507  1.00  0.00           C  
HETATM   19  O6  UNL     1       6.450   0.588  -3.443  1.00  0.00           O  
HETATM   20  O7  UNL     1       7.216   2.582  -2.692  1.00  0.00           O  
HETATM   21  C14 UNL     1       6.820   1.182  -0.094  1.00  0.00           C  
HETATM   22  O8  UNL     1       7.522   2.381  -0.114  1.00  0.00           O  
HETATM   23  C15 UNL     1       5.978   1.068   1.179  1.00  0.00           C  
HETATM   24  O9  UNL     1       6.838   1.114   2.263  1.00  0.00           O  
HETATM   25  C16 UNL     1       5.230  -0.232   1.078  1.00  0.00           C  
HETATM   26  O10 UNL     1       4.537  -0.558   2.224  1.00  0.00           O  
HETATM   27  C17 UNL     1       1.233  -2.191  -0.218  1.00  0.00           C  
HETATM   28  O11 UNL     1       1.866  -3.435  -0.371  1.00  0.00           O  
HETATM   29  C18 UNL     1      -0.166  -2.170  -0.157  1.00  0.00           C  
HETATM   30  C19 UNL     1      -3.172  -1.889  -0.179  1.00  0.00           C  
HETATM   31  O12 UNL     1      -2.796  -3.156  -0.633  1.00  0.00           O  
HETATM   32  C20 UNL     1      -2.730  -3.410  -2.047  1.00  0.00           C  
HETATM   33  C21 UNL     1      -4.555  -1.700  -0.039  1.00  0.00           C  
HETATM   34  O13 UNL     1      -5.344  -2.650  -0.310  1.00  0.00           O  
HETATM   35  C22 UNL     1      -5.014  -0.479   0.392  1.00  0.00           C  
HETATM   36  C23 UNL     1      -6.364  -0.248   0.543  1.00  0.00           C  
HETATM   37  O14 UNL     1      -7.353  -1.159   0.297  1.00  0.00           O  
HETATM   38  H1  UNL     1      -9.044   0.916  -0.615  1.00  0.00           H  
HETATM   39  H2  UNL     1      -9.715   2.315   0.353  1.00  0.00           H  
HETATM   40  H3  UNL     1      -8.148   2.504  -0.559  1.00  0.00           H  
HETATM   41  H4  UNL     1      -5.619   3.969   1.897  1.00  0.00           H  
HETATM   42  H5  UNL     1      -3.747   2.504   1.308  1.00  0.00           H  
HETATM   43  H6  UNL     1      -0.609   1.100   0.193  1.00  0.00           H  
HETATM   44  H7  UNL     1       1.829   1.081   0.091  1.00  0.00           H  
HETATM   45  H8  UNL     1       3.811   0.895  -0.011  1.00  0.00           H  
HETATM   46  H9  UNL     1       5.112   2.031  -1.045  1.00  0.00           H  
HETATM   47  H10 UNL     1       6.890   3.468  -2.303  1.00  0.00           H  
HETATM   48  H11 UNL     1       7.485   0.294  -0.169  1.00  0.00           H  
HETATM   49  H12 UNL     1       8.030   2.429   0.737  1.00  0.00           H  
HETATM   50  H13 UNL     1       5.258   1.897   1.147  1.00  0.00           H  
HETATM   51  H14 UNL     1       7.043   0.207   2.602  1.00  0.00           H  
HETATM   52  H15 UNL     1       5.964  -1.030   0.785  1.00  0.00           H  
HETATM   53  H16 UNL     1       4.575  -1.562   2.306  1.00  0.00           H  
HETATM   54  H17 UNL     1       2.862  -3.480  -0.417  1.00  0.00           H  
HETATM   55  H18 UNL     1      -0.669  -3.130  -0.207  1.00  0.00           H  
HETATM   56  H19 UNL     1      -3.733  -3.675  -2.410  1.00  0.00           H  
HETATM   57  H20 UNL     1      -2.042  -4.257  -2.217  1.00  0.00           H  
HETATM   58  H21 UNL     1      -2.378  -2.499  -2.577  1.00  0.00           H  
HETATM   59  H22 UNL     1      -7.391  -2.074  -0.003  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4   36
CONECT    4    5    6
CONECT    5   41
CONECT    6    7    7   42
CONECT    7    8   35
CONECT    8    9
CONECT    9   10   30   30
CONECT   10   11   11   29
CONECT   11   12   43
CONECT   12   13   13   44
CONECT   13   14   27
CONECT   14   15
CONECT   15   16   25   45
CONECT   16   17
CONECT   17   18   21   46
CONECT   18   19   19   20
CONECT   20   47
CONECT   21   22   23   48
CONECT   22   49
CONECT   23   24   25   50
CONECT   24   51
CONECT   25   26   52
CONECT   26   53
CONECT   27   28   29   29
CONECT   28   54
CONECT   29   55
CONECT   30   31   33
CONECT   31   32
CONECT   32   56   57   58
CONECT   33   34   34   35
CONECT   35   36   36
CONECT   36   37
CONECT   37   59
END

HMDB0037457
     RDKit          3D
Spinatoside
 59 62  0  0  0  0  0  0  0  0999 V2000
   -8.7930    1.8194    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1165    1.2938    1.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7644    1.0179    0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8201    1.9690    1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2660    3.2101    1.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741    1.7262    1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607    0.4709    0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7903    0.2727    0.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3188   -0.8960    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8523   -1.0053   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879    0.1553    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844    0.1358    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910   -1.0448   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670   -1.1117   -0.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912   -0.0919   -0.1320 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1429   -0.0465   -1.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    1.1684   -1.2457 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4972    1.4177   -2.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501    0.5881   -3.4425 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2164    2.5824   -2.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8204    1.1824   -0.0941 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5220    2.3806   -0.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9782    1.0677    1.1790 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8384    1.1138    2.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2297   -0.2318    1.0778 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5373   -0.5575    2.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335   -2.1910   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657   -3.4352   -0.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1659   -2.1699   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722   -1.8890   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959   -3.1559   -0.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303   -3.4103   -2.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5547   -1.7005   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3445   -2.6500   -0.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0138   -0.4791    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3641   -0.2484    0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3529   -1.1593    0.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0443    0.9159   -0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7153    2.3152    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1482    2.5043   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6194    3.9694    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7471    2.5041    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087    1.0996    0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285    1.0812    0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107    0.8948   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1120    2.0311   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8902    3.4676   -2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4847    0.2935   -0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0303    2.4287    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2583    1.8970    1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0429    0.2068    2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9643   -1.0303    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -1.5623    2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8618   -3.4797   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694   -3.1300   -0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330   -3.6751   -2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420   -4.2572   -2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776   -2.4988   -2.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3914   -2.0738   -0.0033 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 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  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 13 27  1  0
 27 28  1  0
 27 29  2  0
  9 30  2  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 36  3  1  0
 35  7  1  0
 29 10  1  0
 25 15  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  6 42  1  0
 11 43  1  0
 12 44  1  0
 15 45  1  1
 17 46  1  1
 20 47  1  0
 21 48  1  6
 22 49  1  0
 23 50  1  1
 24 51  1  0
 25 52  1  6
 26 53  1  0
 28 54  1  0
 29 55  1  0
 32 56  1  0
 32 57  1  0
 32 58  1  0
 37 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Axillarin 4'-glucuronide	HMDB
(2S,3S,4S,5R,6S)-6-[4-(5,7-Dihydroxy-3,6-dimethoxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₃H₂₂O₁₄

Average Molecular Weight

522.4124

Monoisotopic Molecular Weight

522.100955412

IUPAC Name

(2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-3,6-dimethoxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

65039-74-9

SMILES

COC1=C(O)C2=C(OC(C3=CC=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(O)=C3)=C(OC)C2=O)C=C1O

InChI Identifier

InChI=1S/C23H22O14/c1-33-19-9(25)6-11-12(13(19)26)14(27)20(34-2)18(35-11)7-3-4-10(8(24)5-7)36-23-17(30)15(28)16(29)21(37-23)22(31)32/h3-6,15-17,21,23-26,28-30H,1-2H3,(H,31,32)/t15-,16-,17+,21-,23+/m0/s1

InChI Key

YIDAQAJEKNRLJS-QJAHINBCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glucuronides

Alternative Parents

Substituents

Flavonoid-4p-o-glucuronide
3-methoxyflavonoid-skeleton
6-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavone
7-hydroxyflavonoid
3'-hydroxyflavonoid
5-hydroxyflavonoid
Phenolic glycoside
1-o-glucuronide
O-glucuronide
3-methoxychromone
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
Chromone
O-glycosyl compound
Benzopyran
1-benzopyran
Anisole
Phenol ether
Phenoxy compound
Phenol
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Beta-hydroxy acid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Ether
Acetal
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Polyol
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen compound
Organic oxide
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037457)
Cytoplasm (HMDB: HMDB0037457)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037457)

Source

Endogenous

Endogenous (HMDB: HMDB0037457)

Plant

Plant (HMDB: HMDB0037457)

Exogenous

Food

Food (HMDB: HMDB0037457)

Vegetable

Leaf vegetable

Spinach (FooDB: FOOD00178)
Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0037457)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037457)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	159 °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	1.32 g/L	ALOGPS
logP	1.48	ALOGPS
logP	0.16	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.97	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	221.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	120.09 m³·mol⁻¹	ChemAxon
Polarizability	48.94 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]+	210.215	30932474
DeepCCS	[M-H]-	208.39	30932474
DeepCCS	[M-2H]-	241.799	30932474
DeepCCS	[M+Na]+	215.821	30932474
AllCCS	[M+H]+	216.1	32859911
AllCCS	[M+H-H2O]+	214.2	32859911
AllCCS	[M+NH4]+	217.8	32859911
AllCCS	[M+Na]+	218.3	32859911
AllCCS	[M-H]-	214.3	32859911
AllCCS	[M+Na-2H]-	215.5	32859911
AllCCS	[M+HCOO]-	216.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Spinatoside	COC1=C(O)C2=C(OC(C3=CC=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(O)=C3)=C(OC)C2=O)C=C1O	6498.0	Standard polar	33892256
Spinatoside	COC1=C(O)C2=C(OC(C3=CC=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(O)=C3)=C(OC)C2=O)C=C1O	4206.4	Standard non polar	33892256
Spinatoside	COC1=C(O)C2=C(OC(C3=CC=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(O)=C3)=C(OC)C2=O)C=C1O	4561.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Spinatoside,1TMS,isomer #1	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4359.9	Semi standard non polar	33892256
Spinatoside,1TMS,isomer #2	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O	4386.7	Semi standard non polar	33892256
Spinatoside,1TMS,isomer #3	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O	4381.7	Semi standard non polar	33892256
Spinatoside,1TMS,isomer #4	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O	4390.1	Semi standard non polar	33892256
Spinatoside,1TMS,isomer #5	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O	4416.0	Semi standard non polar	33892256
Spinatoside,1TMS,isomer #6	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4391.8	Semi standard non polar	33892256
Spinatoside,1TMS,isomer #7	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O	4384.2	Semi standard non polar	33892256
Spinatoside,2TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4258.7	Semi standard non polar	33892256
Spinatoside,2TMS,isomer #10	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O	4281.4	Semi standard non polar	33892256
Spinatoside,2TMS,isomer #11	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4258.6	Semi standard non polar	33892256
Spinatoside,2TMS,isomer #12	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O	4250.6	Semi standard non polar	33892256
Spinatoside,2TMS,isomer #13	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O	4311.5	Semi standard non polar	33892256
Spinatoside,2TMS,isomer #14	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O	4257.4	Semi standard non polar	33892256
Spinatoside,2TMS,isomer #15	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4246.5	Semi standard non polar	33892256
Spinatoside,2TMS,isomer #16	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O	4255.6	Semi standard non polar	33892256
Spinatoside,2TMS,isomer #17	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O	4321.4	Semi standard non polar	33892256
Spinatoside,2TMS,isomer #18	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4252.8	Semi standard non polar	33892256
Spinatoside,2TMS,isomer #19	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O	4308.6	Semi standard non polar	33892256
Spinatoside,2TMS,isomer #2	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4265.5	Semi standard non polar	33892256
Spinatoside,2TMS,isomer #20	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4306.0	Semi standard non polar	33892256
Spinatoside,2TMS,isomer #21	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4275.4	Semi standard non polar	33892256
Spinatoside,2TMS,isomer #3	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4217.5	Semi standard non polar	33892256
Spinatoside,2TMS,isomer #4	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4208.0	Semi standard non polar	33892256
Spinatoside,2TMS,isomer #5	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4215.3	Semi standard non polar	33892256
Spinatoside,2TMS,isomer #6	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4221.2	Semi standard non polar	33892256
Spinatoside,2TMS,isomer #7	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O	4255.7	Semi standard non polar	33892256
Spinatoside,2TMS,isomer #8	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O	4320.1	Semi standard non polar	33892256
Spinatoside,2TMS,isomer #9	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O	4259.6	Semi standard non polar	33892256
Spinatoside,3TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4208.8	Semi standard non polar	33892256
Spinatoside,3TMS,isomer #10	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4138.6	Semi standard non polar	33892256
Spinatoside,3TMS,isomer #11	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4159.9	Semi standard non polar	33892256
Spinatoside,3TMS,isomer #12	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4134.8	Semi standard non polar	33892256
Spinatoside,3TMS,isomer #13	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4136.1	Semi standard non polar	33892256
Spinatoside,3TMS,isomer #14	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4118.4	Semi standard non polar	33892256
Spinatoside,3TMS,isomer #15	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4132.6	Semi standard non polar	33892256
Spinatoside,3TMS,isomer #16	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O	4252.3	Semi standard non polar	33892256
Spinatoside,3TMS,isomer #17	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O	4184.2	Semi standard non polar	33892256
Spinatoside,3TMS,isomer #18	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O	4207.1	Semi standard non polar	33892256
Spinatoside,3TMS,isomer #19	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4181.1	Semi standard non polar	33892256
Spinatoside,3TMS,isomer #2	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4162.5	Semi standard non polar	33892256
Spinatoside,3TMS,isomer #20	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O	4237.6	Semi standard non polar	33892256
Spinatoside,3TMS,isomer #21	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O	4271.7	Semi standard non polar	33892256
Spinatoside,3TMS,isomer #22	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4236.6	Semi standard non polar	33892256
Spinatoside,3TMS,isomer #23	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O	4216.0	Semi standard non polar	33892256
Spinatoside,3TMS,isomer #24	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4190.6	Semi standard non polar	33892256
Spinatoside,3TMS,isomer #25	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4203.4	Semi standard non polar	33892256
Spinatoside,3TMS,isomer #26	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O	4227.6	Semi standard non polar	33892256
Spinatoside,3TMS,isomer #27	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O	4186.7	Semi standard non polar	33892256
Spinatoside,3TMS,isomer #28	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4164.0	Semi standard non polar	33892256
Spinatoside,3TMS,isomer #29	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O	4241.8	Semi standard non polar	33892256
Spinatoside,3TMS,isomer #3	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4146.5	Semi standard non polar	33892256
Spinatoside,3TMS,isomer #30	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4217.6	Semi standard non polar	33892256
Spinatoside,3TMS,isomer #31	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4184.9	Semi standard non polar	33892256
Spinatoside,3TMS,isomer #32	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O	4253.3	Semi standard non polar	33892256
Spinatoside,3TMS,isomer #33	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4180.6	Semi standard non polar	33892256
Spinatoside,3TMS,isomer #34	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4236.0	Semi standard non polar	33892256
Spinatoside,3TMS,isomer #35	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4223.2	Semi standard non polar	33892256
Spinatoside,3TMS,isomer #4	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4162.1	Semi standard non polar	33892256
Spinatoside,3TMS,isomer #5	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4172.8	Semi standard non polar	33892256
Spinatoside,3TMS,isomer #6	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4201.5	Semi standard non polar	33892256
Spinatoside,3TMS,isomer #7	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4169.3	Semi standard non polar	33892256
Spinatoside,3TMS,isomer #8	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4204.5	Semi standard non polar	33892256
Spinatoside,3TMS,isomer #9	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4174.8	Semi standard non polar	33892256
Spinatoside,4TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4177.2	Semi standard non polar	33892256
Spinatoside,4TMS,isomer #10	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4137.9	Semi standard non polar	33892256
Spinatoside,4TMS,isomer #11	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4151.5	Semi standard non polar	33892256
Spinatoside,4TMS,isomer #12	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4185.5	Semi standard non polar	33892256
Spinatoside,4TMS,isomer #13	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4146.4	Semi standard non polar	33892256
Spinatoside,4TMS,isomer #14	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4148.8	Semi standard non polar	33892256
Spinatoside,4TMS,isomer #15	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4124.7	Semi standard non polar	33892256
Spinatoside,4TMS,isomer #16	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4140.6	Semi standard non polar	33892256
Spinatoside,4TMS,isomer #17	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4138.5	Semi standard non polar	33892256
Spinatoside,4TMS,isomer #18	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4124.9	Semi standard non polar	33892256
Spinatoside,4TMS,isomer #19	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4133.3	Semi standard non polar	33892256
Spinatoside,4TMS,isomer #2	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4152.3	Semi standard non polar	33892256
Spinatoside,4TMS,isomer #20	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4112.7	Semi standard non polar	33892256
Spinatoside,4TMS,isomer #21	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O	4200.1	Semi standard non polar	33892256
Spinatoside,4TMS,isomer #22	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O	4237.5	Semi standard non polar	33892256
Spinatoside,4TMS,isomer #23	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4193.1	Semi standard non polar	33892256
Spinatoside,4TMS,isomer #24	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O	4183.5	Semi standard non polar	33892256
Spinatoside,4TMS,isomer #25	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4159.8	Semi standard non polar	33892256
Spinatoside,4TMS,isomer #26	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4173.5	Semi standard non polar	33892256
Spinatoside,4TMS,isomer #27	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O	4224.7	Semi standard non polar	33892256
Spinatoside,4TMS,isomer #28	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4181.0	Semi standard non polar	33892256
Spinatoside,4TMS,isomer #29	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4211.2	Semi standard non polar	33892256
Spinatoside,4TMS,isomer #3	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4175.1	Semi standard non polar	33892256
Spinatoside,4TMS,isomer #30	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4175.4	Semi standard non polar	33892256
Spinatoside,4TMS,isomer #31	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O	4198.1	Semi standard non polar	33892256
Spinatoside,4TMS,isomer #32	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4168.7	Semi standard non polar	33892256
Spinatoside,4TMS,isomer #33	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4152.2	Semi standard non polar	33892256
Spinatoside,4TMS,isomer #34	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4178.9	Semi standard non polar	33892256
Spinatoside,4TMS,isomer #35	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4187.7	Semi standard non polar	33892256
Spinatoside,4TMS,isomer #4	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4143.6	Semi standard non polar	33892256
Spinatoside,4TMS,isomer #5	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4134.2	Semi standard non polar	33892256
Spinatoside,4TMS,isomer #6	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4145.5	Semi standard non polar	33892256
Spinatoside,4TMS,isomer #7	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4148.1	Semi standard non polar	33892256
Spinatoside,4TMS,isomer #8	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4125.9	Semi standard non polar	33892256
Spinatoside,4TMS,isomer #9	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4114.2	Semi standard non polar	33892256
Spinatoside,5TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4152.7	Semi standard non polar	33892256
Spinatoside,5TMS,isomer #10	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4133.0	Semi standard non polar	33892256
Spinatoside,5TMS,isomer #11	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4164.6	Semi standard non polar	33892256
Spinatoside,5TMS,isomer #12	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4125.4	Semi standard non polar	33892256
Spinatoside,5TMS,isomer #13	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4156.6	Semi standard non polar	33892256
Spinatoside,5TMS,isomer #14	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4124.0	Semi standard non polar	33892256
Spinatoside,5TMS,isomer #15	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4132.8	Semi standard non polar	33892256
Spinatoside,5TMS,isomer #16	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O	4220.6	Semi standard non polar	33892256
Spinatoside,5TMS,isomer #17	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4176.1	Semi standard non polar	33892256
Spinatoside,5TMS,isomer #18	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4206.4	Semi standard non polar	33892256
Spinatoside,5TMS,isomer #19	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4173.2	Semi standard non polar	33892256
Spinatoside,5TMS,isomer #2	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4183.1	Semi standard non polar	33892256
Spinatoside,5TMS,isomer #20	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4188.0	Semi standard non polar	33892256
Spinatoside,5TMS,isomer #21	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4169.4	Semi standard non polar	33892256
Spinatoside,5TMS,isomer #3	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4148.3	Semi standard non polar	33892256
Spinatoside,5TMS,isomer #4	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4157.4	Semi standard non polar	33892256
Spinatoside,5TMS,isomer #5	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4121.3	Semi standard non polar	33892256
Spinatoside,5TMS,isomer #6	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4146.0	Semi standard non polar	33892256
Spinatoside,5TMS,isomer #7	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4146.4	Semi standard non polar	33892256
Spinatoside,5TMS,isomer #8	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4142.9	Semi standard non polar	33892256
Spinatoside,5TMS,isomer #9	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C	4150.8	Semi standard non polar	33892256
Spinatoside,1TBDMS,isomer #1	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4647.6	Semi standard non polar	33892256
Spinatoside,1TBDMS,isomer #2	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O	4641.8	Semi standard non polar	33892256
Spinatoside,1TBDMS,isomer #3	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O	4647.2	Semi standard non polar	33892256
Spinatoside,1TBDMS,isomer #4	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O	4666.2	Semi standard non polar	33892256
Spinatoside,1TBDMS,isomer #5	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O	4700.4	Semi standard non polar	33892256
Spinatoside,1TBDMS,isomer #6	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C(O[Si](C)(C)C(C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4666.9	Semi standard non polar	33892256
Spinatoside,1TBDMS,isomer #7	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O	4652.6	Semi standard non polar	33892256
Spinatoside,2TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4764.2	Semi standard non polar	33892256
Spinatoside,2TBDMS,isomer #10	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O	4804.6	Semi standard non polar	33892256
Spinatoside,2TBDMS,isomer #11	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C(O[Si](C)(C)C(C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4765.9	Semi standard non polar	33892256
Spinatoside,2TBDMS,isomer #12	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O	4774.3	Semi standard non polar	33892256
Spinatoside,2TBDMS,isomer #13	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O	4805.2	Semi standard non polar	33892256
Spinatoside,2TBDMS,isomer #14	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O	4790.1	Semi standard non polar	33892256
Spinatoside,2TBDMS,isomer #15	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C(O[Si](C)(C)C(C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4779.3	Semi standard non polar	33892256
Spinatoside,2TBDMS,isomer #16	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O	4782.0	Semi standard non polar	33892256
Spinatoside,2TBDMS,isomer #17	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O	4822.1	Semi standard non polar	33892256
Spinatoside,2TBDMS,isomer #18	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4780.1	Semi standard non polar	33892256
Spinatoside,2TBDMS,isomer #19	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O	4800.6	Semi standard non polar	33892256
Spinatoside,2TBDMS,isomer #2	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4765.5	Semi standard non polar	33892256
Spinatoside,2TBDMS,isomer #20	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C(O[Si](C)(C)C(C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4793.0	Semi standard non polar	33892256
Spinatoside,2TBDMS,isomer #21	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C(O[Si](C)(C)C(C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4749.4	Semi standard non polar	33892256
Spinatoside,2TBDMS,isomer #3	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4740.3	Semi standard non polar	33892256
Spinatoside,2TBDMS,isomer #4	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4742.9	Semi standard non polar	33892256
Spinatoside,2TBDMS,isomer #5	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4756.9	Semi standard non polar	33892256
Spinatoside,2TBDMS,isomer #6	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C(O[Si](C)(C)C(C)(C)C)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4725.3	Semi standard non polar	33892256
Spinatoside,2TBDMS,isomer #7	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O	4763.7	Semi standard non polar	33892256
Spinatoside,2TBDMS,isomer #8	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O	4805.6	Semi standard non polar	33892256
Spinatoside,2TBDMS,isomer #9	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O	4773.0	Semi standard non polar	33892256
Spinatoside,3TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4869.6	Semi standard non polar	33892256
Spinatoside,3TBDMS,isomer #10	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4829.7	Semi standard non polar	33892256
Spinatoside,3TBDMS,isomer #11	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4857.9	Semi standard non polar	33892256
Spinatoside,3TBDMS,isomer #12	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C(O[Si](C)(C)C(C)(C)C)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4814.7	Semi standard non polar	33892256
Spinatoside,3TBDMS,isomer #13	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4839.1	Semi standard non polar	33892256
Spinatoside,3TBDMS,isomer #14	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C(O[Si](C)(C)C(C)(C)C)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4800.1	Semi standard non polar	33892256
Spinatoside,3TBDMS,isomer #15	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4817.2	Semi standard non polar	33892256
Spinatoside,3TBDMS,isomer #16	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O	4919.5	Semi standard non polar	33892256
Spinatoside,3TBDMS,isomer #17	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O	4895.9	Semi standard non polar	33892256
Spinatoside,3TBDMS,isomer #18	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O	4921.3	Semi standard non polar	33892256
Spinatoside,3TBDMS,isomer #19	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C(O[Si](C)(C)C(C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4885.4	Semi standard non polar	33892256
Spinatoside,3TBDMS,isomer #2	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4849.3	Semi standard non polar	33892256
Spinatoside,3TBDMS,isomer #20	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O	4906.9	Semi standard non polar	33892256
Spinatoside,3TBDMS,isomer #21	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O	4947.3	Semi standard non polar	33892256
Spinatoside,3TBDMS,isomer #22	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C(O[Si](C)(C)C(C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4898.6	Semi standard non polar	33892256
Spinatoside,3TBDMS,isomer #23	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O	4929.3	Semi standard non polar	33892256
Spinatoside,3TBDMS,isomer #24	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C(O[Si](C)(C)C(C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4889.5	Semi standard non polar	33892256
Spinatoside,3TBDMS,isomer #25	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4906.1	Semi standard non polar	33892256
Spinatoside,3TBDMS,isomer #26	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O	4907.1	Semi standard non polar	33892256
Spinatoside,3TBDMS,isomer #27	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O	4907.3	Semi standard non polar	33892256
Spinatoside,3TBDMS,isomer #28	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C(O[Si](C)(C)C(C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4876.4	Semi standard non polar	33892256
Spinatoside,3TBDMS,isomer #29	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O	4915.6	Semi standard non polar	33892256
Spinatoside,3TBDMS,isomer #3	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4836.8	Semi standard non polar	33892256
Spinatoside,3TBDMS,isomer #30	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C(O[Si](C)(C)C(C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4894.2	Semi standard non polar	33892256
Spinatoside,3TBDMS,isomer #31	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4894.5	Semi standard non polar	33892256
Spinatoside,3TBDMS,isomer #32	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O	4931.4	Semi standard non polar	33892256
Spinatoside,3TBDMS,isomer #33	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4889.9	Semi standard non polar	33892256
Spinatoside,3TBDMS,isomer #34	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4908.0	Semi standard non polar	33892256
Spinatoside,3TBDMS,isomer #35	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C(O[Si](C)(C)C(C)(C)C)=C3)=C(OC)C(=O)C2=C1O	4904.1	Semi standard non polar	33892256
Spinatoside,3TBDMS,isomer #4	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4856.0	Semi standard non polar	33892256
Spinatoside,3TBDMS,isomer #5	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C(O[Si](C)(C)C(C)(C)C)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4843.5	Semi standard non polar	33892256
Spinatoside,3TBDMS,isomer #6	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4852.8	Semi standard non polar	33892256
Spinatoside,3TBDMS,isomer #7	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4835.3	Semi standard non polar	33892256
Spinatoside,3TBDMS,isomer #8	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C(O)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4864.8	Semi standard non polar	33892256
Spinatoside,3TBDMS,isomer #9	COC1=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C(O[Si](C)(C)C(C)(C)C)=C3)=C(OC)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4831.1	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 - Spinatoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-9103720000-a3d75e9cba9105f44579	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinatoside GC-MS (2 TMS) - 70eV, Positive	splash10-0zfr-9200047000-6248f5bfacc9c0e8e616	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 - Spinatoside 10V, Positive-QTOF	splash10-0592-0109180000-84d6cfd7f21aae42d3ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinatoside 20V, Positive-QTOF	splash10-0002-0109000000-4c89585a6b8804824a17	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinatoside 40V, Positive-QTOF	splash10-053s-2819000000-76e5844f7edfbb400602	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinatoside 10V, Negative-QTOF	splash10-00dj-1206490000-b086c9fe0562f8acebda	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinatoside 20V, Negative-QTOF	splash10-002b-1009210000-c7191576479eb231a31d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinatoside 40V, Negative-QTOF	splash10-002b-2329000000-a6af39385cbc172438e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinatoside 10V, Negative-QTOF	splash10-00di-0000090000-554b16114b5165fe83a2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinatoside 20V, Negative-QTOF	splash10-00di-0301090000-356dd9ba1d4cbee1c84c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinatoside 40V, Negative-QTOF	splash10-014i-1924110000-31cfdb49278aba1585ec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinatoside 10V, Positive-QTOF	splash10-00di-0000090000-603f69224c41898cb9bc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinatoside 20V, Positive-QTOF	splash10-00di-0000090000-00a6a808e31492cb0778	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinatoside 40V, Positive-QTOF	splash10-00si-1911030000-d757be7f89fadd92a01b	2021-09-22	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

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21722022

PDB ID

Not Available

ChEBI ID

169144

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 Spinatoside (HMDB0037457)

MOL for HMDB0037457 (Spinatoside)

3D MOL for HMDB0037457 (Spinatoside)

3D SDF for HMDB0037457 (Spinatoside)

3D-SDF for HMDB0037457 (Spinatoside)

PDB for HMDB0037457 (Spinatoside)

3D PDB for HMDB0037457 (Spinatoside)

SMILES for HMDB0037457 (Spinatoside)

INCHI for HMDB0037457 (Spinatoside)

Structure for HMDB0037457 (Spinatoside)

3D Structure for HMDB0037457 (Spinatoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra