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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:03:43 UTC

Update Date

2022-03-07 02:54:02 UTC

HMDB ID

HMDB0034258

Secondary Accession Numbers

HMDB34258

Metabolite Identification

Common Name

Amritoside

Description

Amritoside belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Amritoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, amritoside has been detected, but not quantified in, fruits and guava. This could make amritoside a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061307412D          

 44 49  0  0  0  0            999 V2000
    2.8875   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -7.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -7.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16  8  2  0  0  0  0
 17 14  1  0  0  0  0
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 37 23  2  0  0  0  0
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 39  4  1  0  0  0  0
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 40  8  1  0  0  0  0
 40 26  1  0  0  0  0
 41  9  1  0  0  0  0
 41 25  1  0  0  0  0
 42 10  1  0  0  0  0
 42 26  1  0  0  0  0
 43 21  1  0  0  0  0
 43 24  1  0  0  0  0
 44 22  1  0  0  0  0
 44 23  1  0  0  0  0
M  END

HMDB0034258
     RDKit          3D
Amritoside
 70 75  0  0  0  0  0  0  0  0999 V2000
    7.5735    0.7157   -2.6346 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.5020   -1.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5800    0.0687   -1.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479   -0.1642   -0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536   -0.6285   -1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121   -0.8238   -2.4236 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772   -0.8739   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273   -1.3226   -0.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898   -1.6318    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -0.7945    0.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3802   -0.8797   -0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810   -0.5912   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289    0.6902   -0.3279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5029    0.8607   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9833    1.1700    0.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2756    1.5468    1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0329    0.3537    1.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3782    0.6316    1.7896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0172    1.9761   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2832    1.3455   -0.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3402    1.8782   -1.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8440    1.9860   -1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5059    3.1740   -0.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584   -2.0929   -1.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4469   -1.8079   -2.9043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900   -3.2862   -1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -3.8586   -1.7562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1732   -3.0414    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -3.9720    0.8515 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0231   -0.6455    1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106   -0.1828    1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591    0.0474    2.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9609   -0.1750    3.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    0.4863    2.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8259    0.7219    1.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1209    1.1849    2.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5660    1.4143    3.5044 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9721    1.4202    1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2692    1.8821    1.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5493    1.1987   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    0.7407   -0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4569    0.5186    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1770    0.0590    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075   -1.1549   -2.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429   -1.4936    1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745   -0.0071   -1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2937    3.0680   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2228    0.6789   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5329    0.8485   -1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0391    3.6402   -1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3007    1.8618   -2.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4513    3.0573    0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614   -2.4255   -2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815   -0.9081   -3.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -4.1384   -0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979   -3.8476   -2.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0634   -3.1635    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065   -3.5829    1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   -0.8174    2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0157    1.2698    4.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5772    2.0432    2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1776    1.3675   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
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  5  6  1  0
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 23 14  1  0
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 30 66  1  0
 31 67  1  0
 38 68  1  0
 40 69  1  0
 41 70  1  0
M  END


  Mrv0541 05061307412D          

 44 49  0  0  0  0            999 V2000
    2.8875   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1250   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16  8  2  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 11  2  0  0  0  0
 21 13  1  0  0  0  0
 22 12  2  0  0  0  0
 22 16  1  0  0  0  0
 23  5  1  0  0  0  0
 24  6  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27  3  1  0  0  0  0
 28  7  1  0  0  0  0
 29 13  1  0  0  0  0
 30 14  1  0  0  0  0
 31 15  1  0  0  0  0
 32 16  1  0  0  0  0
 33 17  1  0  0  0  0
 34 18  1  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 37 23  2  0  0  0  0
 38 24  2  0  0  0  0
 39  4  1  0  0  0  0
 39 25  1  0  0  0  0
 40  8  1  0  0  0  0
 40 26  1  0  0  0  0
 41  9  1  0  0  0  0
 41 25  1  0  0  0  0
 42 10  1  0  0  0  0
 42 26  1  0  0  0  0
 43 21  1  0  0  0  0
 43 24  1  0  0  0  0
 44 22  1  0  0  0  0
 44 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034258

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OCC2OC(OC3=C(O)C4=C5C(=C3)C(=O)OC3=C5C(=CC(O)=C3O)C(=O)O4)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H26O18/c27-3-9-14(30)17(33)19(35)25(41-9)39-4-10-15(31)18(34)20(36)26(42-10)40-8-2-6-12-11-5(23(37)44-22(12)16(8)32)1-7(28)13(29)21(11)43-24(6)38/h1-2,9-10,14-15,17-20,25-36H,3-4H2

> <INCHI_KEY>
FHIYBTOOLROABN-UHFFFAOYSA-N

> <FORMULA>
C26H26O18

> <MOLECULAR_WEIGHT>
626.4738

> <EXACT_MASS>
626.111914028

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
57.1739616871378

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7,14-trihydroxy-13-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-1.7229813209999996

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.57984927492673

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.8294383322801675

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6233585161700033

> <JCHEM_POLAR_SURFACE_AREA>
291.82

> <JCHEM_REFRACTIVITY>
135.16529999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7,14-trihydroxy-13-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034258
     RDKit          3D
Amritoside
 70 75  0  0  0  0  0  0  0  0999 V2000
    7.5735    0.7157   -2.6346 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.5020   -1.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5800    0.0687   -1.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479   -0.1642   -0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536   -0.6285   -1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121   -0.8238   -2.4236 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772   -0.8739   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273   -1.3226   -0.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898   -1.6318    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -0.7945    0.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3802   -0.8797   -0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810   -0.5912   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289    0.6902   -0.3279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5029    0.8607   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9833    1.1700    0.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2756    1.5468    1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0329    0.3537    1.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3782    0.6316    1.7896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0172    1.9761   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2832    1.3455   -0.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3402    1.8782   -1.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8075    2.7985   -2.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8440    1.9860   -1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5059    3.1740   -0.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584   -2.0929   -1.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4469   -1.8079   -2.9043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900   -3.2862   -1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -3.8586   -1.7562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1732   -3.0414    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -3.9720    0.8515 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0231   -0.6455    1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106   -0.1828    1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591    0.0474    2.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9609   -0.1750    3.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    0.4863    2.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8259    0.7219    1.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1209    1.1849    2.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5660    1.4143    3.5044 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9721    1.4202    1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2692    1.8821    1.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5493    1.1987   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    0.7407   -0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4569    0.5186    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1770    0.0590    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075   -1.1549   -2.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429   -1.4936    1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745   -0.0071   -1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2622   -0.7004   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282   -1.3887   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0520   -0.0423   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3380    2.3301    1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5505    0.0307    2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9420   -0.4785    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5084    1.3534    2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2937    3.0680   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2228    0.6789   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5329    0.8485   -1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0391    3.6402   -1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3007    1.8618   -2.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4513    3.0573    0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614   -2.4255   -2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815   -0.9081   -3.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -4.1384   -0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979   -3.8476   -2.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0634   -3.1635    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065   -3.5829    1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   -0.8174    2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0157    1.2698    4.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5772    2.0432    2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1776    1.3675   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  7 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 42  2  1  0
 44  4  1  0
 29  9  1  0
 44 32  2  0
 23 14  1  0
 43 36  2  0
  6 45  1  0
  9 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 38 68  1  0
 40 69  1  0
 41 70  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.390  -2.874   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -0.206   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.850 -13.543   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.080  -6.875   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850  -2.874   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.770  -0.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.160  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.080 -12.209   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.850  -5.541   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.080  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.390  -0.206   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.540 -12.209   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.390  -5.541   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.770  -2.874   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.770 -10.876   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.160  -4.207   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.540  -9.542   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.390  -2.874   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.850  -0.206   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.770  -2.874   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.080  -4.207   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.540   1.127   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.080  -9.542   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.850  -2.874   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.080 -14.877   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       7.700  -1.540   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.160   1.127   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.770 -13.543   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -6.160  -6.875   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.540  -4.207   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.770 -10.876   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -7.700  -4.207   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.770  -8.208   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -6.160  -1.540   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       3.850  -5.541   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.770   2.461   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -3.850  -8.208   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -3.080  -1.540   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -3.850 -10.876   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -3.080  -4.207   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.080   1.127   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.540  -4.207   0.000  0.00  0.00           O+0
CONECT    1    5    7                                                       
CONECT    2    6    8                                                       
CONECT    3    9   27                                                       
CONECT    4   10   39                                                       
CONECT    5    1   11   23                                                  
CONECT    6    2   12   24                                                  
CONECT    7    1   13   28                                                  
CONECT    8    2   16   40                                                  
CONECT    9    3   14   41                                                  
CONECT   10    4   15   42                                                  
CONECT   11    5   12   21                                                  
CONECT   12    6   11   22                                                  
CONECT   13    7   21   29                                                  
CONECT   14    9   17   30                                                  
CONECT   15   10   18   31                                                  
CONECT   16    8   22   32                                                  
CONECT   17   14   19   33                                                  
CONECT   18   15   20   34                                                  
CONECT   19   17   25   35                                                  
CONECT   20   18   26   36                                                  
CONECT   21   11   13   43                                                  
CONECT   22   12   16   44                                                  
CONECT   23    5   37   44                                                  
CONECT   24    6   38   43                                                  
CONECT   25   19   39   41                                                  
CONECT   26   20   40   42                                                  
CONECT   27    3                                                            
CONECT   28    7                                                            
CONECT   29   13                                                            
CONECT   30   14                                                            
CONECT   31   15                                                            
CONECT   32   16                                                            
CONECT   33   17                                                            
CONECT   34   18                                                            
CONECT   35   19                                                            
CONECT   36   20                                                            
CONECT   37   23                                                            
CONECT   38   24                                                            
CONECT   39    4   25                                                       
CONECT   40    8   26                                                       
CONECT   41    9   25                                                       
CONECT   42   10   26                                                       
CONECT   43   21   24                                                       
CONECT   44   22   23                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

COMPND    HMDB0034258
HETATM    1  O1  UNL     1       7.574   0.716  -2.635  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.798   0.502  -1.658  1.00  0.00           C  
HETATM    3  O2  UNL     1       5.580   0.069  -1.827  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.748  -0.164  -0.845  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.454  -0.629  -1.094  1.00  0.00           C  
HETATM    6  O3  UNL     1       3.112  -0.824  -2.424  1.00  0.00           O  
HETATM    7  C4  UNL     1       2.577  -0.874  -0.063  1.00  0.00           C  
HETATM    8  O4  UNL     1       1.327  -1.323  -0.317  1.00  0.00           O  
HETATM    9  C5  UNL     1       0.290  -1.632   0.544  1.00  0.00           C  
HETATM   10  O5  UNL     1      -0.794  -0.795   0.328  1.00  0.00           O  
HETATM   11  C6  UNL     1      -1.380  -0.880  -0.893  1.00  0.00           C  
HETATM   12  C7  UNL     1      -2.881  -0.591  -0.820  1.00  0.00           C  
HETATM   13  O6  UNL     1      -3.129   0.690  -0.328  1.00  0.00           O  
HETATM   14  C8  UNL     1      -4.503   0.861  -0.306  1.00  0.00           C  
HETATM   15  O7  UNL     1      -4.983   1.170   0.924  1.00  0.00           O  
HETATM   16  C9  UNL     1      -6.276   1.547   1.026  1.00  0.00           C  
HETATM   17  C10 UNL     1      -7.033   0.354   1.639  1.00  0.00           C  
HETATM   18  O8  UNL     1      -8.378   0.632   1.790  1.00  0.00           O  
HETATM   19  C11 UNL     1      -7.017   1.976  -0.169  1.00  0.00           C  
HETATM   20  O9  UNL     1      -8.283   1.346  -0.257  1.00  0.00           O  
HETATM   21  C12 UNL     1      -6.340   1.878  -1.488  1.00  0.00           C  
HETATM   22  O10 UNL     1      -6.807   2.799  -2.420  1.00  0.00           O  
HETATM   23  C13 UNL     1      -4.844   1.986  -1.295  1.00  0.00           C  
HETATM   24  O11 UNL     1      -4.506   3.174  -0.640  1.00  0.00           O  
HETATM   25  C14 UNL     1      -1.158  -2.093  -1.704  1.00  0.00           C  
HETATM   26  O12 UNL     1      -0.447  -1.808  -2.904  1.00  0.00           O  
HETATM   27  C15 UNL     1      -0.590  -3.286  -1.016  1.00  0.00           C  
HETATM   28  O13 UNL     1       0.472  -3.859  -1.756  1.00  0.00           O  
HETATM   29  C16 UNL     1      -0.173  -3.041   0.409  1.00  0.00           C  
HETATM   30  O14 UNL     1       0.762  -3.972   0.851  1.00  0.00           O  
HETATM   31  C17 UNL     1       3.023  -0.645   1.214  1.00  0.00           C  
HETATM   32  C18 UNL     1       4.311  -0.183   1.478  1.00  0.00           C  
HETATM   33  C19 UNL     1       4.759   0.047   2.769  1.00  0.00           C  
HETATM   34  O15 UNL     1       3.961  -0.175   3.729  1.00  0.00           O  
HETATM   35  O16 UNL     1       5.988   0.486   2.970  1.00  0.00           O  
HETATM   36  C20 UNL     1       6.826   0.722   1.998  1.00  0.00           C  
HETATM   37  C21 UNL     1       8.121   1.185   2.213  1.00  0.00           C  
HETATM   38  O17 UNL     1       8.566   1.414   3.504  1.00  0.00           O  
HETATM   39  C22 UNL     1       8.972   1.420   1.152  1.00  0.00           C  
HETATM   40  O18 UNL     1      10.269   1.882   1.336  1.00  0.00           O  
HETATM   41  C23 UNL     1       8.549   1.199  -0.141  1.00  0.00           C  
HETATM   42  C24 UNL     1       7.275   0.741  -0.392  1.00  0.00           C  
HETATM   43  C25 UNL     1       6.457   0.519   0.694  1.00  0.00           C  
HETATM   44  C26 UNL     1       5.177   0.059   0.445  1.00  0.00           C  
HETATM   45  H1  UNL     1       2.207  -1.155  -2.705  1.00  0.00           H  
HETATM   46  H2  UNL     1       0.543  -1.494   1.637  1.00  0.00           H  
HETATM   47  H3  UNL     1      -0.975  -0.007  -1.497  1.00  0.00           H  
HETATM   48  H4  UNL     1      -3.262  -0.700  -1.861  1.00  0.00           H  
HETATM   49  H5  UNL     1      -3.328  -1.389  -0.226  1.00  0.00           H  
HETATM   50  H6  UNL     1      -5.052  -0.042  -0.678  1.00  0.00           H  
HETATM   51  H7  UNL     1      -6.338   2.330   1.842  1.00  0.00           H  
HETATM   52  H8  UNL     1      -6.551   0.031   2.587  1.00  0.00           H  
HETATM   53  H9  UNL     1      -6.942  -0.479   0.910  1.00  0.00           H  
HETATM   54  H10 UNL     1      -8.508   1.353   2.425  1.00  0.00           H  
HETATM   55  H11 UNL     1      -7.294   3.068  -0.042  1.00  0.00           H  
HETATM   56  H12 UNL     1      -8.223   0.679  -0.971  1.00  0.00           H  
HETATM   57  H13 UNL     1      -6.533   0.849  -1.899  1.00  0.00           H  
HETATM   58  H14 UNL     1      -7.039   3.640  -1.918  1.00  0.00           H  
HETATM   59  H15 UNL     1      -4.301   1.862  -2.240  1.00  0.00           H  
HETATM   60  H16 UNL     1      -4.451   3.057   0.343  1.00  0.00           H  
HETATM   61  H17 UNL     1      -2.161  -2.426  -2.116  1.00  0.00           H  
HETATM   62  H18 UNL     1      -0.782  -0.908  -3.175  1.00  0.00           H  
HETATM   63  H19 UNL     1      -1.333  -4.138  -0.955  1.00  0.00           H  
HETATM   64  H20 UNL     1       0.298  -3.848  -2.709  1.00  0.00           H  
HETATM   65  H21 UNL     1      -1.063  -3.163   1.093  1.00  0.00           H  
HETATM   66  H22 UNL     1       1.506  -3.583   1.341  1.00  0.00           H  
HETATM   67  H23 UNL     1       2.388  -0.817   2.073  1.00  0.00           H  
HETATM   68  H24 UNL     1       8.016   1.270   4.321  1.00  0.00           H  
HETATM   69  H25 UNL     1      10.577   2.043   2.289  1.00  0.00           H  
HETATM   70  H26 UNL     1       9.178   1.367  -1.009  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   42
CONECT    3    4
CONECT    4    5    5   44
CONECT    5    6    7
CONECT    6   45
CONECT    7    8   31   31
CONECT    8    9
CONECT    9   10   29   46
CONECT   10   11
CONECT   11   12   25   47
CONECT   12   13   48   49
CONECT   13   14
CONECT   14   15   23   50
CONECT   15   16
CONECT   16   17   19   51
CONECT   17   18   52   53
CONECT   18   54
CONECT   19   20   21   55
CONECT   20   56
CONECT   21   22   23   57
CONECT   22   58
CONECT   23   24   59
CONECT   24   60
CONECT   25   26   27   61
CONECT   26   62
CONECT   27   28   29   63
CONECT   28   64
CONECT   29   30   65
CONECT   30   66
CONECT   31   32   67
CONECT   32   33   44   44
CONECT   33   34   34   35
CONECT   35   36
CONECT   36   37   43   43
CONECT   37   38   39   39
CONECT   38   68
CONECT   39   40   41
CONECT   40   69
CONECT   41   42   42   70
CONECT   42   43
CONECT   43   44
END

HMDB0034258
     RDKit          3D
Amritoside
 70 75  0  0  0  0  0  0  0  0999 V2000
    7.5735    0.7157   -2.6346 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.5020   -1.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5800    0.0687   -1.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479   -0.1642   -0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536   -0.6285   -1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121   -0.8238   -2.4236 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772   -0.8739   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273   -1.3226   -0.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898   -1.6318    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -0.7945    0.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3802   -0.8797   -0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810   -0.5912   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289    0.6902   -0.3279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5029    0.8607   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9833    1.1700    0.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2756    1.5468    1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0329    0.3537    1.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3782    0.6316    1.7896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0172    1.9761   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2832    1.3455   -0.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3402    1.8782   -1.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8075    2.7985   -2.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8440    1.9860   -1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5059    3.1740   -0.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584   -2.0929   -1.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4469   -1.8079   -2.9043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900   -3.2862   -1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -3.8586   -1.7562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1732   -3.0414    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -3.9720    0.8515 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0231   -0.6455    1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106   -0.1828    1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591    0.0474    2.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9609   -0.1750    3.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    0.4863    2.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8259    0.7219    1.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1209    1.1849    2.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5660    1.4143    3.5044 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9721    1.4202    1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2692    1.8821    1.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5493    1.1987   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    0.7407   -0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4569    0.5186    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1770    0.0590    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075   -1.1549   -2.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429   -1.4936    1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745   -0.0071   -1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2622   -0.7004   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282   -1.3887   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0520   -0.0423   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3380    2.3301    1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5505    0.0307    2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9420   -0.4785    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5084    1.3534    2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2937    3.0680   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2228    0.6789   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5329    0.8485   -1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0391    3.6402   -1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3007    1.8618   -2.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4513    3.0573    0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614   -2.4255   -2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815   -0.9081   -3.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -4.1384   -0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979   -3.8476   -2.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0634   -3.1635    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065   -3.5829    1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   -0.8174    2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0157    1.2698    4.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5772    2.0432    2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1776    1.3675   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  7 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 42  2  1  0
 44  4  1  0
 29  9  1  0
 44 32  2  0
 23 14  1  0
 43 36  2  0
  6 45  1  0
  9 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 38 68  1  0
 40 69  1  0
 41 70  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₂₆O₁₈

Average Molecular Weight

626.4738

Monoisotopic Molecular Weight

626.111914028

IUPAC Name

6,7,14-trihydroxy-13-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

Traditional Name

CAS Registry Number

2455-85-8

SMILES

OCC1OC(OCC2OC(OC3=C(O)C4=C5C(=C3)C(=O)OC3=C5C(=CC(O)=C3O)C(=O)O4)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C26H26O18/c27-3-9-14(30)17(33)19(35)25(41-9)39-4-10-15(31)18(34)20(36)26(42-10)40-8-2-6-12-11-5(23(37)44-22(12)16(8)32)1-7(28)13(29)21(11)43-24(6)38/h1-2,9-10,14-15,17-20,25-36H,3-4H2

InChI Key

FHIYBTOOLROABN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Ellagic_acid
Phenolic glycoside
7,8-dihydroxycoumarin
Coumarin
Disaccharide
Glycosyl compound
Isocoumarin
O-glycosyl compound
Benzopyran
2-benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Benzenoid
Pyran
Oxane
Heteroaromatic compound
Lactone
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034258)
Cytoplasm (HMDB: HMDB0034258)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034258)

Source

Exogenous

Food

Food (HMDB: HMDB0034258)

Fruit

Tropical fruit

Guava (FooDB: FOOD00150)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0034258)

Not Available

Nutrient (HMDB: HMDB0034258)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	248 - 250 °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	10 g/L	ALOGPS
logP	-0.78	ALOGPS
logP	-1.7	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	5.83	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	291.82 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	135.17 m³·mol⁻¹	ChemAxon
Polarizability	57.17 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	237.234	31661259
DarkChem	[M-H]-	233.501	31661259
DeepCCS	[M+H]+	230.432	30932474
DeepCCS	[M-H]-	228.607	30932474
DeepCCS	[M-2H]-	261.849	30932474
DeepCCS	[M+Na]+	236.122	30932474
AllCCS	[M+H]+	226.6	32859911
AllCCS	[M+H-H2O]+	225.6	32859911
AllCCS	[M+NH4]+	227.5	32859911
AllCCS	[M+Na]+	227.7	32859911
AllCCS	[M-H]-	222.8	32859911
AllCCS	[M+Na-2H]-	224.5	32859911
AllCCS	[M+HCOO]-	226.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Amritoside	OCC1OC(OCC2OC(OC3=C(O)C4=C5C(=C3)C(=O)OC3=C5C(=CC(O)=C3O)C(=O)O4)C(O)C(O)C2O)C(O)C(O)C1O	5381.2	Standard polar	33892256
Amritoside	OCC1OC(OCC2OC(OC3=C(O)C4=C5C(=C3)C(=O)OC3=C5C(=CC(O)=C3O)C(=O)O4)C(O)C(O)C2O)C(O)C(O)C1O	4988.9	Standard non polar	33892256
Amritoside	OCC1OC(OCC2OC(OC3=C(O)C4=C5C(=C3)C(=O)OC3=C5C(=CC(O)=C3O)C(=O)O4)C(O)C(O)C2O)C(O)C(O)C1O	5917.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Amritoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O)C2O)C(O)C(O)C1O	5800.4	Semi standard non polar	33892256
Amritoside,1TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O)C2O)C(O)C1O	5796.9	Semi standard non polar	33892256
Amritoside,1TMS,isomer #2	C[Si](C)(C)OC1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5766.9	Semi standard non polar	33892256
Amritoside,1TMS,isomer #3	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)=C(O)C(=C13)OC2=O	5802.4	Semi standard non polar	33892256
Amritoside,1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)=C3O)C(=O)OC1=C24	5747.4	Semi standard non polar	33892256
Amritoside,1TMS,isomer #5	C[Si](C)(C)OC1C(OC2=CC3=C4C(=C2O)OC(=O)C2=CC(O)=C(O)C(=C24)OC3=O)OC(COC2OC(CO)C(O)C(O)C2O)C(O)C1O	5811.1	Semi standard non polar	33892256
Amritoside,1TMS,isomer #6	C[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O)C(O)C2O)OC(OC2=CC3=C4C(=C2O)OC(=O)C2=CC(O)=C(O)C(=C24)OC3=O)C1O	5794.1	Semi standard non polar	33892256
Amritoside,1TMS,isomer #7	C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OC2=CC3=C4C(=C2O)OC(=O)C2=CC(O)=C(O)C(=C24)OC3=O)C(O)C1O	5800.8	Semi standard non polar	33892256
Amritoside,1TMS,isomer #8	C[Si](C)(C)OC1C(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O)C2O)OC(CO)C(O)C1O	5808.0	Semi standard non polar	33892256
Amritoside,1TMS,isomer #9	C[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O)C2O)C1O	5782.1	Semi standard non polar	33892256
Amritoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(=C35)OC4=O)C(O)C(O)C2O)C(O)C(O)C1O	5565.9	Semi standard non polar	33892256
Amritoside,2TMS,isomer #10	C[Si](C)(C)OC1=C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O)C=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5588.7	Semi standard non polar	33892256
Amritoside,2TMS,isomer #11	C[Si](C)(C)OC1=C(OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)C=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5559.8	Semi standard non polar	33892256
Amritoside,2TMS,isomer #12	C[Si](C)(C)OC1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)C=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5601.1	Semi standard non polar	33892256
Amritoside,2TMS,isomer #13	C[Si](C)(C)OC1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)C=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5596.9	Semi standard non polar	33892256
Amritoside,2TMS,isomer #14	C[Si](C)(C)OC1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)C=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5576.6	Semi standard non polar	33892256
Amritoside,2TMS,isomer #15	C[Si](C)(C)OC1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)C=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5612.2	Semi standard non polar	33892256
Amritoside,2TMS,isomer #16	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)=C3O[Si](C)(C)C)C(=O)OC1=C24	5531.5	Semi standard non polar	33892256
Amritoside,2TMS,isomer #17	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5573.3	Semi standard non polar	33892256
Amritoside,2TMS,isomer #18	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O)=C(O)C(=C13)OC2=O	5572.4	Semi standard non polar	33892256
Amritoside,2TMS,isomer #19	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)=C(O)C(=C13)OC2=O	5525.0	Semi standard non polar	33892256
Amritoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(=C35)OC4=O)C(O)C(O)C2O)C(O)C(O)C1O	5598.2	Semi standard non polar	33892256
Amritoside,2TMS,isomer #20	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)=C(O)C(=C13)OC2=O	5567.4	Semi standard non polar	33892256
Amritoside,2TMS,isomer #21	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)=C(O)C(=C13)OC2=O	5584.2	Semi standard non polar	33892256
Amritoside,2TMS,isomer #22	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)=C(O)C(=C13)OC2=O	5562.4	Semi standard non polar	33892256
Amritoside,2TMS,isomer #23	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5604.7	Semi standard non polar	33892256
Amritoside,2TMS,isomer #24	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)=C(O)C(=C13)OC2=O	5563.0	Semi standard non polar	33892256
Amritoside,2TMS,isomer #25	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(COC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)C(O)C(O)C5O)=C3O)C(=O)OC1=C24	5535.0	Semi standard non polar	33892256
Amritoside,2TMS,isomer #26	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(COC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)C(O)C(O)C5O)=C3O)C(=O)OC1=C24	5487.1	Semi standard non polar	33892256
Amritoside,2TMS,isomer #27	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(COC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)C(O)C(O)C5O)=C3O)C(=O)OC1=C24	5531.9	Semi standard non polar	33892256
Amritoside,2TMS,isomer #28	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O[Si](C)(C)C)C(O)C5O)=C3O)C(=O)OC1=C24	5547.9	Semi standard non polar	33892256
Amritoside,2TMS,isomer #29	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O[Si](C)(C)C)C5O)=C3O)C(=O)OC1=C24	5522.8	Semi standard non polar	33892256
Amritoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O[Si](C)(C)C)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O)C2O)C(O)C(O)C1O	5615.7	Semi standard non polar	33892256
Amritoside,2TMS,isomer #30	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O[Si](C)(C)C)=C3O)C(=O)OC1=C24	5567.1	Semi standard non polar	33892256
Amritoside,2TMS,isomer #31	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O	5609.8	Semi standard non polar	33892256
Amritoside,2TMS,isomer #32	C[Si](C)(C)OC1C(OC2=CC3=C4C(=C2O)OC(=O)C2=CC(O)=C(O)C(=C24)OC3=O)OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O	5584.3	Semi standard non polar	33892256
Amritoside,2TMS,isomer #33	C[Si](C)(C)OC1C(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O[Si](C)(C)C)C(O)C2O)OC(CO)C(O)C1O	5621.1	Semi standard non polar	33892256
Amritoside,2TMS,isomer #34	C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OC2=CC3=C4C(=C2O)OC(=O)C2=CC(O)=C(O)C(=C24)OC3=O)C(O[Si](C)(C)C)C1O	5628.0	Semi standard non polar	33892256
Amritoside,2TMS,isomer #35	C[Si](C)(C)OC1C(OC2=CC3=C4C(=C2O)OC(=O)C2=CC(O)=C(O)C(=C24)OC3=O)OC(COC2OC(CO)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C	5643.5	Semi standard non polar	33892256
Amritoside,2TMS,isomer #36	C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OC2=CC3=C4C(=C2O)OC(=O)C2=CC(O)=C(O)C(=C24)OC3=O)C(O)C1O[Si](C)(C)C	5614.5	Semi standard non polar	33892256
Amritoside,2TMS,isomer #37	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O	5572.9	Semi standard non polar	33892256
Amritoside,2TMS,isomer #38	C[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O[Si](C)(C)C)C2O)C1O	5544.0	Semi standard non polar	33892256
Amritoside,2TMS,isomer #39	C[Si](C)(C)OC1C(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O[Si](C)(C)C)C2O)OC(CO)C(O)C1O	5575.5	Semi standard non polar	33892256
Amritoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5635.3	Semi standard non polar	33892256
Amritoside,2TMS,isomer #40	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O	5591.8	Semi standard non polar	33892256
Amritoside,2TMS,isomer #41	C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)OC(OC2=CC3=C4C(=C2O)OC(=O)C2=CC(O)=C(O)C(=C24)OC3=O)C(O)C1O	5565.9	Semi standard non polar	33892256
Amritoside,2TMS,isomer #42	C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)OC(OC2=CC3=C4C(=C2O)OC(=O)C2=CC(O)=C(O)C(=C24)OC3=O)C(O)C1O	5599.7	Semi standard non polar	33892256
Amritoside,2TMS,isomer #43	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O	5596.4	Semi standard non polar	33892256
Amritoside,2TMS,isomer #44	C[Si](C)(C)OC1C(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O)C2O)OC(CO)C(O)C1O[Si](C)(C)C	5620.9	Semi standard non polar	33892256
Amritoside,2TMS,isomer #45	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C	5603.2	Semi standard non polar	33892256
Amritoside,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5603.7	Semi standard non polar	33892256
Amritoside,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5616.2	Semi standard non polar	33892256
Amritoside,2TMS,isomer #7	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5629.6	Semi standard non polar	33892256
Amritoside,2TMS,isomer #8	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5604.8	Semi standard non polar	33892256
Amritoside,2TMS,isomer #9	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5633.7	Semi standard non polar	33892256
Amritoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=C35)OC4=O)C(O)C(O)C2O)C(O)C(O)C1O	5380.3	Semi standard non polar	33892256
Amritoside,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(=C35)OC4=O)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5426.8	Semi standard non polar	33892256
Amritoside,3TMS,isomer #100	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)=C3O)C(=O)OC1=C24	5396.2	Semi standard non polar	33892256
Amritoside,3TMS,isomer #101	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	5480.3	Semi standard non polar	33892256
Amritoside,3TMS,isomer #102	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O	5478.9	Semi standard non polar	33892256
Amritoside,3TMS,isomer #103	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O	5462.9	Semi standard non polar	33892256
Amritoside,3TMS,isomer #104	C[Si](C)(C)OC1C(OC2=CC3=C4C(=C2O)OC(=O)C2=CC(O)=C(O)C(=C24)OC3=O)OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	5464.6	Semi standard non polar	33892256
Amritoside,3TMS,isomer #105	C[Si](C)(C)OC1C(OC2=CC3=C4C(=C2O)OC(=O)C2=CC(O)=C(O)C(=C24)OC3=O)OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	5483.7	Semi standard non polar	33892256
Amritoside,3TMS,isomer #106	C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)OC(OC2=CC3=C4C(=C2O)OC(=O)C2=CC(O)=C(O)C(=C24)OC3=O)C(O[Si](C)(C)C)C1O	5442.6	Semi standard non polar	33892256
Amritoside,3TMS,isomer #107	C[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O	5444.8	Semi standard non polar	33892256
Amritoside,3TMS,isomer #108	C[Si](C)(C)OC1C(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC(CO)C(O)C1O	5480.5	Semi standard non polar	33892256
Amritoside,3TMS,isomer #109	C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)OC(OC2=CC3=C4C(=C2O)OC(=O)C2=CC(O)=C(O)C(=C24)OC3=O)C(O[Si](C)(C)C)C1O	5481.3	Semi standard non polar	33892256
Amritoside,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(=C35)OC4=O)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5376.2	Semi standard non polar	33892256
Amritoside,3TMS,isomer #110	C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OC2=CC3=C4C(=C2O)OC(=O)C2=CC(O)=C(O)C(=C24)OC3=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5551.8	Semi standard non polar	33892256
Amritoside,3TMS,isomer #111	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	5454.2	Semi standard non polar	33892256
Amritoside,3TMS,isomer #112	C[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	5418.8	Semi standard non polar	33892256
Amritoside,3TMS,isomer #113	C[Si](C)(C)OC1C(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O	5453.8	Semi standard non polar	33892256
Amritoside,3TMS,isomer #114	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	5413.0	Semi standard non polar	33892256
Amritoside,3TMS,isomer #115	C[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC(OC2=CC3=C4C(=C2O)OC(=O)C2=CC(O)=C(O)C(=C24)OC3=O)C1O	5415.5	Semi standard non polar	33892256
Amritoside,3TMS,isomer #116	C[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC2=CC3=C4C(=C2O)OC(=O)C2=CC(O)=C(O)C(=C24)OC3=O)C1O	5433.4	Semi standard non polar	33892256
Amritoside,3TMS,isomer #117	C[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)OC(OC2=CC3=C4C(=C2O)OC(=O)C2=CC(O)=C(O)C(=C24)OC3=O)C(O)C1O	5440.8	Semi standard non polar	33892256
Amritoside,3TMS,isomer #118	C[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC(OC2=CC3=C4C(=C2O)OC(=O)C2=CC(O)=C(O)C(=C24)OC3=O)C(O)C1O	5443.3	Semi standard non polar	33892256
Amritoside,3TMS,isomer #119	C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC2=CC3=C4C(=C2O)OC(=O)C2=CC(O)=C(O)C(=C24)OC3=O)C(O)C1O	5462.5	Semi standard non polar	33892256
Amritoside,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(=C35)OC4=O)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5396.4	Semi standard non polar	33892256
Amritoside,3TMS,isomer #120	C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5492.8	Semi standard non polar	33892256
Amritoside,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(=C35)OC4=O)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5400.7	Semi standard non polar	33892256
Amritoside,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(=C35)OC4=O)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5352.4	Semi standard non polar	33892256
Amritoside,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(=C35)OC4=O)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5411.1	Semi standard non polar	33892256
Amritoside,3TMS,isomer #16	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O[Si](C)(C)C)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5474.1	Semi standard non polar	33892256
Amritoside,3TMS,isomer #17	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O[Si](C)(C)C)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5427.8	Semi standard non polar	33892256
Amritoside,3TMS,isomer #18	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O[Si](C)(C)C)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5450.0	Semi standard non polar	33892256
Amritoside,3TMS,isomer #19	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O[Si](C)(C)C)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5460.4	Semi standard non polar	33892256
Amritoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O[Si](C)(C)C)OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(=C35)OC4=O)C(O)C(O)C2O)C(O)C(O)C1O	5342.0	Semi standard non polar	33892256
Amritoside,3TMS,isomer #20	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O[Si](C)(C)C)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5414.6	Semi standard non polar	33892256
Amritoside,3TMS,isomer #21	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O[Si](C)(C)C)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5465.5	Semi standard non polar	33892256
Amritoside,3TMS,isomer #22	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5487.3	Semi standard non polar	33892256
Amritoside,3TMS,isomer #23	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5481.8	Semi standard non polar	33892256
Amritoside,3TMS,isomer #24	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5494.4	Semi standard non polar	33892256
Amritoside,3TMS,isomer #25	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5450.6	Semi standard non polar	33892256
Amritoside,3TMS,isomer #26	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5495.2	Semi standard non polar	33892256
Amritoside,3TMS,isomer #27	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5456.0	Semi standard non polar	33892256
Amritoside,3TMS,isomer #28	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	5444.0	Semi standard non polar	33892256
Amritoside,3TMS,isomer #29	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	5399.7	Semi standard non polar	33892256
Amritoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(=C35)OC4=O)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5398.1	Semi standard non polar	33892256
Amritoside,3TMS,isomer #30	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	5448.0	Semi standard non polar	33892256
Amritoside,3TMS,isomer #31	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5470.8	Semi standard non polar	33892256
Amritoside,3TMS,isomer #32	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5427.7	Semi standard non polar	33892256
Amritoside,3TMS,isomer #33	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5473.1	Semi standard non polar	33892256
Amritoside,3TMS,isomer #34	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5472.6	Semi standard non polar	33892256
Amritoside,3TMS,isomer #35	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5485.2	Semi standard non polar	33892256
Amritoside,3TMS,isomer #36	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5462.6	Semi standard non polar	33892256
Amritoside,3TMS,isomer #37	C[Si](C)(C)OC1=C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)C=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5430.9	Semi standard non polar	33892256
Amritoside,3TMS,isomer #38	C[Si](C)(C)OC1=C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)C=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5433.5	Semi standard non polar	33892256
Amritoside,3TMS,isomer #39	C[Si](C)(C)OC1=C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)C=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5451.9	Semi standard non polar	33892256
Amritoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(=C35)OC4=O)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5346.7	Semi standard non polar	33892256
Amritoside,3TMS,isomer #40	C[Si](C)(C)OC1=C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)C=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5421.0	Semi standard non polar	33892256
Amritoside,3TMS,isomer #41	C[Si](C)(C)OC1=C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)C=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5473.6	Semi standard non polar	33892256
Amritoside,3TMS,isomer #42	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(COC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)C(O)C(O)C5O)=C3O[Si](C)(C)C)C(=O)OC1=C24	5348.6	Semi standard non polar	33892256
Amritoside,3TMS,isomer #43	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5378.5	Semi standard non polar	33892256
Amritoside,3TMS,isomer #44	C[Si](C)(C)OC1=C(OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O)C=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5451.5	Semi standard non polar	33892256
Amritoside,3TMS,isomer #45	C[Si](C)(C)OC1=C(OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O)C=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5406.9	Semi standard non polar	33892256
Amritoside,3TMS,isomer #46	C[Si](C)(C)OC1=C(OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O)C=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5372.3	Semi standard non polar	33892256
Amritoside,3TMS,isomer #47	C[Si](C)(C)OC1=C(OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C)C=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5428.5	Semi standard non polar	33892256
Amritoside,3TMS,isomer #48	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(COC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)C(O)C(O)C5O)=C3O[Si](C)(C)C)C(=O)OC1=C24	5284.8	Semi standard non polar	33892256
Amritoside,3TMS,isomer #49	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5316.4	Semi standard non polar	33892256
Amritoside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(=C35)OC4=O)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5371.9	Semi standard non polar	33892256
Amritoside,3TMS,isomer #50	C[Si](C)(C)OC1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5450.2	Semi standard non polar	33892256
Amritoside,3TMS,isomer #51	C[Si](C)(C)OC1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5416.5	Semi standard non polar	33892256
Amritoside,3TMS,isomer #52	C[Si](C)(C)OC1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5472.0	Semi standard non polar	33892256
Amritoside,3TMS,isomer #53	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(COC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)C(O)C(O)C5O)=C3O[Si](C)(C)C)C(=O)OC1=C24	5346.8	Semi standard non polar	33892256
Amritoside,3TMS,isomer #54	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5376.0	Semi standard non polar	33892256
Amritoside,3TMS,isomer #55	C[Si](C)(C)OC1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5456.1	Semi standard non polar	33892256
Amritoside,3TMS,isomer #56	C[Si](C)(C)OC1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5482.5	Semi standard non polar	33892256
Amritoside,3TMS,isomer #57	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O[Si](C)(C)C)C(O)C5O)=C3O[Si](C)(C)C)C(=O)OC1=C24	5362.1	Semi standard non polar	33892256
Amritoside,3TMS,isomer #58	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5391.4	Semi standard non polar	33892256
Amritoside,3TMS,isomer #59	C[Si](C)(C)OC1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5484.0	Semi standard non polar	33892256
Amritoside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(=C35)OC4=O)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5370.2	Semi standard non polar	33892256
Amritoside,3TMS,isomer #60	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O[Si](C)(C)C)C5O)=C3O[Si](C)(C)C)C(=O)OC1=C24	5319.6	Semi standard non polar	33892256
Amritoside,3TMS,isomer #61	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5350.2	Semi standard non polar	33892256
Amritoside,3TMS,isomer #62	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O[Si](C)(C)C)=C3O[Si](C)(C)C)C(=O)OC1=C24	5389.1	Semi standard non polar	33892256
Amritoside,3TMS,isomer #63	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=C13)OC2=O	5420.7	Semi standard non polar	33892256
Amritoside,3TMS,isomer #64	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5382.1	Semi standard non polar	33892256
Amritoside,3TMS,isomer #65	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)=C(O)C(=C13)OC2=O	5361.9	Semi standard non polar	33892256
Amritoside,3TMS,isomer #66	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)=C(O)C(=C13)OC2=O	5363.5	Semi standard non polar	33892256
Amritoside,3TMS,isomer #67	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)=C(O)C(=C13)OC2=O	5397.7	Semi standard non polar	33892256
Amritoside,3TMS,isomer #68	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)=C(O)C(=C13)OC2=O	5378.2	Semi standard non polar	33892256
Amritoside,3TMS,isomer #69	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5420.8	Semi standard non polar	33892256
Amritoside,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(=C35)OC4=O)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5319.8	Semi standard non polar	33892256
Amritoside,3TMS,isomer #70	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O)=C(O)C(=C13)OC2=O	5380.5	Semi standard non polar	33892256
Amritoside,3TMS,isomer #71	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)=C(O)C(=C13)OC2=O	5387.9	Semi standard non polar	33892256
Amritoside,3TMS,isomer #72	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)=C(O)C(=C13)OC2=O	5348.3	Semi standard non polar	33892256
Amritoside,3TMS,isomer #73	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)=C(O)C(=C13)OC2=O	5328.7	Semi standard non polar	33892256
Amritoside,3TMS,isomer #74	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5370.8	Semi standard non polar	33892256
Amritoside,3TMS,isomer #75	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)=C(O)C(=C13)OC2=O	5323.6	Semi standard non polar	33892256
Amritoside,3TMS,isomer #76	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C(O)C(=C13)OC2=O	5392.0	Semi standard non polar	33892256
Amritoside,3TMS,isomer #77	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C(O)C(=C13)OC2=O	5363.5	Semi standard non polar	33892256
Amritoside,3TMS,isomer #78	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5416.2	Semi standard non polar	33892256
Amritoside,3TMS,isomer #79	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)=C(O)C(=C13)OC2=O	5376.0	Semi standard non polar	33892256
Amritoside,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(=C35)OC4=O)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5384.2	Semi standard non polar	33892256
Amritoside,3TMS,isomer #80	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(O)C(=C13)OC2=O	5397.4	Semi standard non polar	33892256
Amritoside,3TMS,isomer #81	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5423.3	Semi standard non polar	33892256
Amritoside,3TMS,isomer #82	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)=C(O)C(=C13)OC2=O	5391.7	Semi standard non polar	33892256
Amritoside,3TMS,isomer #83	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5425.3	Semi standard non polar	33892256
Amritoside,3TMS,isomer #84	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)=C(O)C(=C13)OC2=O	5356.6	Semi standard non polar	33892256
Amritoside,3TMS,isomer #85	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5421.7	Semi standard non polar	33892256
Amritoside,3TMS,isomer #86	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(COC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(O)C(O)C5O)=C3O)C(=O)OC1=C24	5332.9	Semi standard non polar	33892256
Amritoside,3TMS,isomer #87	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(COC6OC(CO)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(O)C(O)C5O)=C3O)C(=O)OC1=C24	5336.8	Semi standard non polar	33892256
Amritoside,3TMS,isomer #88	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(COC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)C(O[Si](C)(C)C)C(O)C5O)=C3O)C(=O)OC1=C24	5367.1	Semi standard non polar	33892256
Amritoside,3TMS,isomer #89	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(COC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)C(O)C(O[Si](C)(C)C)C5O)=C3O)C(=O)OC1=C24	5339.0	Semi standard non polar	33892256
Amritoside,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O[Si](C)(C)C)OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(=C35)OC4=O)C(O)C(O)C2O)C(O)C(O)C1O	5378.4	Semi standard non polar	33892256
Amritoside,3TMS,isomer #90	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(COC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)C(O)C(O)C5O[Si](C)(C)C)=C3O)C(=O)OC1=C24	5392.4	Semi standard non polar	33892256
Amritoside,3TMS,isomer #91	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(COC6OC(CO)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(O)C(O)C5O)=C3O)C(=O)OC1=C24	5358.2	Semi standard non polar	33892256
Amritoside,3TMS,isomer #92	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(COC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)C(O[Si](C)(C)C)C(O)C5O)=C3O)C(=O)OC1=C24	5314.5	Semi standard non polar	33892256
Amritoside,3TMS,isomer #93	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(COC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)C(O)C(O[Si](C)(C)C)C5O)=C3O)C(=O)OC1=C24	5284.8	Semi standard non polar	33892256
Amritoside,3TMS,isomer #94	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(COC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)C(O)C(O)C5O[Si](C)(C)C)=C3O)C(=O)OC1=C24	5338.6	Semi standard non polar	33892256
Amritoside,3TMS,isomer #95	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(COC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)=C3O)C(=O)OC1=C24	5366.8	Semi standard non polar	33892256
Amritoside,3TMS,isomer #96	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(COC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)=C3O)C(=O)OC1=C24	5329.3	Semi standard non polar	33892256
Amritoside,3TMS,isomer #97	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(COC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)=C3O)C(=O)OC1=C24	5389.4	Semi standard non polar	33892256
Amritoside,3TMS,isomer #98	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)=C3O)C(=O)OC1=C24	5371.9	Semi standard non polar	33892256
Amritoside,3TMS,isomer #99	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)=C3O)C(=O)OC1=C24	5400.3	Semi standard non polar	33892256
Amritoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O)C2O)C(O)C(O)C1O	5993.0	Semi standard non polar	33892256
Amritoside,1TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O)C2O)C(O)C1O	6016.6	Semi standard non polar	33892256
Amritoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5929.3	Semi standard non polar	33892256
Amritoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)=C(O)C(=C13)OC2=O	5941.7	Semi standard non polar	33892256
Amritoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)=C3O)C(=O)OC1=C24	5914.2	Semi standard non polar	33892256
Amritoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2=CC3=C4C(=C2O)OC(=O)C2=CC(O)=C(O)C(=C24)OC3=O)OC(COC2OC(CO)C(O)C(O)C2O)C(O)C1O	6018.2	Semi standard non polar	33892256
Amritoside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O)C(O)C2O)OC(OC2=CC3=C4C(=C2O)OC(=O)C2=CC(O)=C(O)C(=C24)OC3=O)C1O	6006.7	Semi standard non polar	33892256
Amritoside,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OC2=CC3=C4C(=C2O)OC(=O)C2=CC(O)=C(O)C(=C24)OC3=O)C(O)C1O	6002.4	Semi standard non polar	33892256
Amritoside,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O)C2O)OC(CO)C(O)C1O	6002.9	Semi standard non polar	33892256
Amritoside,1TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O)C2O)C1O	5989.2	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(=C35)OC4=O)C(O)C(O)C2O)C(O)C(O)C1O	5878.7	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O)C2O)C=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5925.3	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O)C=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5872.9	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5898.4	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5916.9	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5914.4	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5939.3	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)=C3O[Si](C)(C)C(C)(C)C)C(=O)OC1=C24	5847.4	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)=C(O[Si](C)(C)C(C)(C)C)C(=C13)OC2=O	5862.9	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(O)C(O)C4O)=C(O)C(=C13)OC2=O	5917.0	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O)C4O)=C(O)C(=C13)OC2=O	5873.5	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(=C35)OC4=O)C(O)C(O)C2O)C(O)C(O)C1O	5899.0	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C(O)C(=C13)OC2=O	5878.8	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(O)C(=C13)OC2=O	5913.8	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(O)C(=C13)OC2=O	5917.5	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(O)C(=C13)OC2=O	5928.6	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C(C)(C)C)OC(=O)C1=CC(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)=C(O)C(=C13)OC2=O	5861.0	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(COC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(O)C(O)C5O)=C3O)C(=O)OC1=C24	5897.2	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(COC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(O)C(O)C5O)=C3O)C(=O)OC1=C24	5849.9	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(COC6OC(CO)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)=C3O)C(=O)OC1=C24	5856.6	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)=C3O)C(=O)OC1=C24	5894.5	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)=C3O)C(=O)OC1=C24	5896.8	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O[Si](C)(C)C(C)(C)C)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O)C2O)C(O)C(O)C1O	5920.5	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)=C3O)C(=O)OC1=C24	5910.1	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O	6005.0	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1C(OC2=CC3=C4C(=C2O)OC(=O)C2=CC(O)=C(O)C(=C24)OC3=O)OC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5953.6	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)OC(CO)C(O)C1O	5979.7	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OC2=CC3=C4C(=C2O)OC(=O)C2=CC(O)=C(O)C(=C24)OC3=O)C(O[Si](C)(C)C(C)(C)C)C1O	6021.6	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1C(OC2=CC3=C4C(=C2O)OC(=O)C2=CC(O)=C(O)C(=C24)OC3=O)OC(COC2OC(CO)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	6026.6	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OC2=CC3=C4C(=C2O)OC(=O)C2=CC(O)=C(O)C(=C24)OC3=O)C(O)C1O[Si](C)(C)C(C)(C)C	5997.8	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5979.9	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	5933.8	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC(CO)C(O)C1O	5946.6	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	5995.7	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	5982.0	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC(OC2=CC3=C4C(=C2O)OC(=O)C2=CC(O)=C(O)C(=C24)OC3=O)C(O)C1O	5934.2	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC(OC2=CC3=C4C(=C2O)OC(=O)C2=CC(O)=C(O)C(=C24)OC3=O)C(O)C1O	5953.8	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	5964.5	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O)C2O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	5977.8	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	5965.6	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	5974.4	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5973.9	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5970.1	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5963.2	Semi standard non polar	33892256
Amritoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC3=CC4=C5C(=C3O)OC(=O)C3=CC(O)=C(O)C(=C35)OC4=O)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5982.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Amritoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pb9-5973177000-9b6e2bf9d05be0c78106	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amritoside GC-MS (1 TMS) - 70eV, Positive	splash10-0f89-3357109000-9136a1848b9d60772877	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amritoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amritoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amritoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amritoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amritoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amritoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amritoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amritoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amritoside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amritoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amritoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amritoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amritoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amritoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amritoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amritoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amritoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amritoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amritoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amritoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amritoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amritoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amritoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	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 - Amritoside 10V, Positive-QTOF	splash10-0zfr-0139107000-f939a477bfca4ff4c3e6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amritoside 20V, Positive-QTOF	splash10-0udi-0139100000-83676f6ba5b19d5dca73	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amritoside 40V, Positive-QTOF	splash10-0f79-1397000000-0165e9eee89896758291	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amritoside 10V, Negative-QTOF	splash10-0fb9-2647259000-c970ac013364f322a003	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amritoside 20V, Negative-QTOF	splash10-0zfr-3759012000-14c03a7d4b720cbc5c2b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amritoside 40V, Negative-QTOF	splash10-0zfr-3295000000-d001688c1c6d0b7215d9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amritoside 10V, Positive-QTOF	splash10-004i-0102209000-a9bebd5c53e3ba4bfb99	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amritoside 20V, Positive-QTOF	splash10-0udi-1409241000-31e6d7e547943bfdaa97	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amritoside 40V, Positive-QTOF	splash10-0f6t-8769000000-ca079fd3139683ce9ee1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amritoside 10V, Negative-QTOF	splash10-0zir-0038039000-348c734f0ee686316e55	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amritoside 20V, Negative-QTOF	splash10-0pb9-3039283000-620ee577fade1230eb2f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amritoside 40V, Negative-QTOF	splash10-0fef-3093020000-c90822f7fe77b7f077d7	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

FDB012576

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73981613

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 Amritoside (HMDB0034258)

MOL for HMDB0034258 (Amritoside)

3D MOL for HMDB0034258 (Amritoside)

3D SDF for HMDB0034258 (Amritoside)

3D-SDF for HMDB0034258 (Amritoside)

PDB for HMDB0034258 (Amritoside)

3D PDB for HMDB0034258 (Amritoside)

SMILES for HMDB0034258 (Amritoside)

INCHI for HMDB0034258 (Amritoside)

Structure for HMDB0034258 (Amritoside)

3D Structure for HMDB0034258 (Amritoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra