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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:16:58 UTC

Update Date

2022-03-07 02:56:00 UTC

HMDB ID

HMDB0038934

Secondary Accession Numbers

HMDB38934

Metabolite Identification

Common Name

Ssioriside

Description

Ssioriside belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. Ssioriside has been detected, but not quantified in, fruits. This could make ssioriside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ssioriside.

Structure

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


  Mrv0541 05061310452D          

 39 41  0  0  0  0            999 V2000
   -4.7289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    8.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4914    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1914    6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4586    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5211    1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289    4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    6.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0461    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14  5  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  6  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
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 17  6  1  0  0  0  0
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 17 16  1  0  0  0  0
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 23 18  1  0  0  0  0
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 36 21  1  0  0  0  0
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 37 22  1  0  0  0  0
 38 12  1  0  0  0  0
 38 27  1  0  0  0  0
 39 13  1  0  0  0  0
 39 27  1  0  0  0  0
M  END

HMDB0038934
     RDKit          3D
Ssioriside
 77 79  0  0  0  0  0  0  0  0999 V2000
    7.2496   -0.1833    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1510   -0.3815   -1.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803   -0.1438   -1.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589    0.2750   -1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4288    0.9496   -1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443   -0.1862   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534   -1.2537   -1.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502   -1.7864   -1.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204    0.3870    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3282   -0.7848    0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323   -0.3791    1.6000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913   -1.4809    2.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6806   -1.6000    3.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215   -2.9809    3.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0851   -3.5455    3.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0730   -4.3947    2.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873   -2.4328    3.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 74  1  0
 37 75  1  0
 37 76  1  0
 39 77  1  0
M  END


  Mrv0541 05061310452D          

 39 41  0  0  0  0            999 V2000
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   -4.7289    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2211    7.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14  5  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  6  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16  5  1  0  0  0  0
 16 11  1  0  0  0  0
 17  6  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 19  7  1  0  0  0  0
 20  8  2  0  0  0  0
 21  9  1  0  0  0  0
 22 10  2  0  0  0  0
 23 18  1  0  0  0  0
 24 19  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  2  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 26  1  0  0  0  0
 28 11  1  0  0  0  0
 29 18  1  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  0  0  0  0
 32 25  1  0  0  0  0
 33 26  1  0  0  0  0
 34  1  1  0  0  0  0
 34 19  1  0  0  0  0
 35  2  1  0  0  0  0
 35 20  1  0  0  0  0
 36  3  1  0  0  0  0
 36 21  1  0  0  0  0
 37  4  1  0  0  0  0
 37 22  1  0  0  0  0
 38 12  1  0  0  0  0
 38 27  1  0  0  0  0
 39 13  1  0  0  0  0
 39 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038934

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(CC(CO)C(COC2OCC(O)C(O)C2O)CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H38O12/c1-34-19-7-14(8-20(35-2)24(19)31)5-16(11-28)17(12-38-27-26(33)23(30)18(29)13-39-27)6-15-9-21(36-3)25(32)22(10-15)37-4/h7-10,16-18,23,26-33H,5-6,11-13H2,1-4H3

> <INCHI_KEY>
UTPBCUCEDIRSFI-UHFFFAOYSA-N

> <FORMULA>
C27H38O12

> <MOLECULAR_WEIGHT>
554.5834

> <EXACT_MASS>
554.23632668

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
56.24006087930599

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
0.877017847666667

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.978143250169948

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.377253385129679

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6032166871657925

> <JCHEM_POLAR_SURFACE_AREA>
176.75999999999996

> <JCHEM_REFRACTIVITY>
138.6642

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038934
     RDKit          3D
Ssioriside
 77 79  0  0  0  0  0  0  0  0999 V2000
    7.2496   -0.1833    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1510   -0.3815   -1.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803   -0.1438   -1.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589    0.2750   -1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923    0.5048   -1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    0.9496   -1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443   -0.1862   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534   -1.2537   -1.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502   -1.7864   -1.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204    0.3870    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3282   -0.7848    0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323   -0.3791    1.6000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913   -1.4809    2.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6806   -1.6000    3.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215   -2.9809    3.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0851   -3.5455    3.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0730   -4.3947    2.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873   -2.4328    3.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4163   -1.8244    4.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625   -1.4317    2.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9758   -0.1768    2.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033    1.1856   -0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557    1.7627   -0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644    2.9872    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7453    3.5629    0.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856    4.7925    1.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968    5.3571    1.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9530    2.9625    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0923    3.5694    1.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0782    1.7074    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2810    1.1646   -0.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6729   -0.0282   -0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653    1.1919   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007    0.3050   -3.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7813   -0.1157   -3.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7220   -0.2942   -5.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112   -0.1304   -5.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9548   -0.3412   -3.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0977   -0.7643   -3.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3992   -0.6715    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549   -0.7347    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3837    0.8713    0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9140    0.4218    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065    1.6646   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505    1.5607   -1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258   -0.6669    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801   -2.1280   -0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856   -0.9549   -2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971   -2.3382   -2.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254    1.0414    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904   -1.4188    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023   -1.4467   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   -2.3996    1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4543   -3.1005    4.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -3.4567    3.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262   -4.1035    4.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071   -5.2503    2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006   -2.8858    2.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0167   -2.3433    5.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0245   -1.6190    1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8204   -0.0828    3.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664    0.4889   -1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1310    2.0486   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135    3.4431    0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456    5.5444    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3904    6.2636    2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855    4.5729    2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0308    3.2516    1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0818   -0.7977   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7539   -0.4956   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3792    0.1598   -1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219    0.2279   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879    0.4779   -3.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7032   -0.4569   -5.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615    0.9291   -6.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7991   -0.7040   -6.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1930   -0.9367   -4.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 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
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 10 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  2  0
  5 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  2  0
 38 39  1  0
 38  3  1  0
 20 13  1  0
 33 23  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 13 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
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 22 62  1  0
 22 63  1  0
 24 64  1  0
 27 65  1  0
 27 66  1  0
 27 67  1  0
 29 68  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
 33 72  1  0
 34 73  1  0
 37 74  1  0
 37 75  1  0
 37 76  1  0
 39 77  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -8.827   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.827  11.495   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.977  12.828   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.357  15.496   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   8.827   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.413   8.827   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.977   7.494   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.977  10.161   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.897  10.161   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.413  11.495   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.413   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.723   2.159   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.207   8.827   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.357  10.161   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.897   7.494   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.357   7.494   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.263   2.159   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.517   7.494   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.517  10.161   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  11.495   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.357  12.828   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.033   3.493   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.287   8.827   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.897  12.828   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.263   4.826   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.723   4.826   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.897   4.826   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.033   0.825   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.573   3.493   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -8.827   8.827   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.667  14.162   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.033   6.160   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -7.287   6.160   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -7.287  11.495   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -4.207  11.495   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.413  14.162   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.953   6.160   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.953   3.493   0.000  0.00  0.00           O+0
CONECT    1   34                                                            
CONECT    2   35                                                            
CONECT    3   36                                                            
CONECT    4   37                                                            
CONECT    5   14   16                                                       
CONECT    6   15   17                                                       
CONECT    7   14   19                                                       
CONECT    8   14   20                                                       
CONECT    9   15   21                                                       
CONECT   10   15   22                                                       
CONECT   11   16   28                                                       
CONECT   12   17   38                                                       
CONECT   13   18   39                                                       
CONECT   14    5    7    8                                                  
CONECT   15    6    9   10                                                  
CONECT   16    5   11   17                                                  
CONECT   17    6   12   16                                                  
CONECT   18   13   23   29                                                  
CONECT   19    7   24   34                                                  
CONECT   20    8   24   35                                                  
CONECT   21    9   25   36                                                  
CONECT   22   10   25   37                                                  
CONECT   23   18   26   30                                                  
CONECT   24   19   20   31                                                  
CONECT   25   21   22   32                                                  
CONECT   26   23   27   33                                                  
CONECT   27   26   38   39                                                  
CONECT   28   11                                                            
CONECT   29   18                                                            
CONECT   30   23                                                            
CONECT   31   24                                                            
CONECT   32   25                                                            
CONECT   33   26                                                            
CONECT   34    1   19                                                       
CONECT   35    2   20                                                       
CONECT   36    3   21                                                       
CONECT   37    4   22                                                       
CONECT   38   12   27                                                       
CONECT   39   13   27                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

COMPND    HMDB0038934
HETATM    1  C1  UNL     1       7.250  -0.183   0.376  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.151  -0.381  -1.022  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.980  -0.144  -1.678  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.859   0.275  -1.007  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.692   0.505  -1.688  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.429   0.950  -1.055  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.644  -0.186  -0.480  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.253  -1.254  -1.440  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.450  -1.786  -1.990  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.420   0.387   0.255  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.328  -0.785   0.827  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.432  -0.379   1.600  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.091  -1.481   2.090  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.681  -1.600   3.457  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.721  -2.981   3.741  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.085  -3.546   3.390  1.00  0.00           C  
HETATM   17  O5  UNL     1      -3.073  -4.395   2.314  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.087  -2.433   3.153  1.00  0.00           C  
HETATM   19  O6  UNL     1      -4.416  -1.824   4.354  1.00  0.00           O  
HETATM   20  C14 UNL     1      -3.562  -1.432   2.119  1.00  0.00           C  
HETATM   21  O7  UNL     1      -3.976  -0.177   2.571  1.00  0.00           O  
HETATM   22  C15 UNL     1      -0.403   1.186  -0.708  1.00  0.00           C  
HETATM   23  C16 UNL     1      -1.656   1.763  -0.174  1.00  0.00           C  
HETATM   24  C17 UNL     1      -1.564   2.987   0.475  1.00  0.00           C  
HETATM   25  C18 UNL     1      -2.745   3.563   0.930  1.00  0.00           C  
HETATM   26  O8  UNL     1      -2.586   4.792   1.574  1.00  0.00           O  
HETATM   27  C19 UNL     1      -1.297   5.357   1.739  1.00  0.00           C  
HETATM   28  C20 UNL     1      -3.953   2.963   0.755  1.00  0.00           C  
HETATM   29  O9  UNL     1      -5.092   3.569   1.221  1.00  0.00           O  
HETATM   30  C21 UNL     1      -4.078   1.707   0.095  1.00  0.00           C  
HETATM   31  O10 UNL     1      -5.281   1.165  -0.049  1.00  0.00           O  
HETATM   32  C22 UNL     1      -5.673  -0.028  -0.679  1.00  0.00           C  
HETATM   33  C23 UNL     1      -2.865   1.192  -0.331  1.00  0.00           C  
HETATM   34  C24 UNL     1       3.701   0.305  -3.035  1.00  0.00           C  
HETATM   35  C25 UNL     1       4.781  -0.116  -3.791  1.00  0.00           C  
HETATM   36  O11 UNL     1       4.722  -0.294  -5.103  1.00  0.00           O  
HETATM   37  C26 UNL     1       3.711  -0.130  -5.998  1.00  0.00           C  
HETATM   38  C27 UNL     1       5.955  -0.341  -3.055  1.00  0.00           C  
HETATM   39  O12 UNL     1       7.098  -0.764  -3.716  1.00  0.00           O  
HETATM   40  H1  UNL     1       6.399  -0.672   0.920  1.00  0.00           H  
HETATM   41  H2  UNL     1       8.155  -0.735   0.771  1.00  0.00           H  
HETATM   42  H3  UNL     1       7.384   0.871   0.627  1.00  0.00           H  
HETATM   43  H4  UNL     1       4.914   0.422   0.058  1.00  0.00           H  
HETATM   44  H5  UNL     1       2.607   1.665  -0.197  1.00  0.00           H  
HETATM   45  H6  UNL     1       1.851   1.561  -1.814  1.00  0.00           H  
HETATM   46  H7  UNL     1       2.326  -0.667   0.288  1.00  0.00           H  
HETATM   47  H8  UNL     1       0.880  -2.128  -0.828  1.00  0.00           H  
HETATM   48  H9  UNL     1       0.586  -0.955  -2.234  1.00  0.00           H  
HETATM   49  H10 UNL     1       2.197  -2.338  -2.783  1.00  0.00           H  
HETATM   50  H11 UNL     1       0.725   1.041   1.088  1.00  0.00           H  
HETATM   51  H12 UNL     1       0.290  -1.419   1.477  1.00  0.00           H  
HETATM   52  H13 UNL     1      -0.702  -1.447  -0.008  1.00  0.00           H  
HETATM   53  H14 UNL     1      -1.649  -2.400   1.627  1.00  0.00           H  
HETATM   54  H15 UNL     1      -1.454  -3.100   4.799  1.00  0.00           H  
HETATM   55  H16 UNL     1      -0.968  -3.457   3.091  1.00  0.00           H  
HETATM   56  H17 UNL     1      -3.426  -4.104   4.284  1.00  0.00           H  
HETATM   57  H18 UNL     1      -3.507  -5.250   2.504  1.00  0.00           H  
HETATM   58  H19 UNL     1      -5.001  -2.886   2.733  1.00  0.00           H  
HETATM   59  H20 UNL     1      -4.017  -2.343   5.111  1.00  0.00           H  
HETATM   60  H21 UNL     1      -4.024  -1.619   1.146  1.00  0.00           H  
HETATM   61  H22 UNL     1      -3.820  -0.083   3.543  1.00  0.00           H  
HETATM   62  H23 UNL     1      -0.666   0.489  -1.549  1.00  0.00           H  
HETATM   63  H24 UNL     1       0.131   2.049  -1.166  1.00  0.00           H  
HETATM   64  H25 UNL     1      -0.614   3.443   0.605  1.00  0.00           H  
HETATM   65  H26 UNL     1      -0.846   5.544   0.758  1.00  0.00           H  
HETATM   66  H27 UNL     1      -1.390   6.264   2.381  1.00  0.00           H  
HETATM   67  H28 UNL     1      -0.685   4.573   2.282  1.00  0.00           H  
HETATM   68  H29 UNL     1      -6.031   3.252   1.161  1.00  0.00           H  
HETATM   69  H30 UNL     1      -6.082  -0.798  -0.011  1.00  0.00           H  
HETATM   70  H31 UNL     1      -4.754  -0.496  -1.119  1.00  0.00           H  
HETATM   71  H32 UNL     1      -6.379   0.160  -1.510  1.00  0.00           H  
HETATM   72  H33 UNL     1      -2.922   0.228  -0.844  1.00  0.00           H  
HETATM   73  H34 UNL     1       2.788   0.478  -3.642  1.00  0.00           H  
HETATM   74  H35 UNL     1       2.703  -0.457  -5.599  1.00  0.00           H  
HETATM   75  H36 UNL     1       3.561   0.929  -6.343  1.00  0.00           H  
HETATM   76  H37 UNL     1       3.799  -0.704  -6.961  1.00  0.00           H  
HETATM   77  H38 UNL     1       7.193  -0.937  -4.688  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3
CONECT    3    4    4   38
CONECT    4    5   43
CONECT    5    6   34   34
CONECT    6    7   44   45
CONECT    7    8   10   46
CONECT    8    9   47   48
CONECT    9   49
CONECT   10   11   22   50
CONECT   11   12   51   52
CONECT   12   13
CONECT   13   14   20   53
CONECT   14   15
CONECT   15   16   54   55
CONECT   16   17   18   56
CONECT   17   57
CONECT   18   19   20   58
CONECT   19   59
CONECT   20   21   60
CONECT   21   61
CONECT   22   23   62   63
CONECT   23   24   24   33
CONECT   24   25   64
CONECT   25   26   28   28
CONECT   26   27
CONECT   27   65   66   67
CONECT   28   29   30
CONECT   29   68
CONECT   30   31   33   33
CONECT   31   32
CONECT   32   69   70   71
CONECT   33   72
CONECT   34   35   73
CONECT   35   36   38   38
CONECT   36   37
CONECT   37   74   75   76
CONECT   38   39
CONECT   39   77
END

HMDB0038934
     RDKit          3D
Ssioriside
 77 79  0  0  0  0  0  0  0  0999 V2000
    7.2496   -0.1833    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1510   -0.3815   -1.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803   -0.1438   -1.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589    0.2750   -1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923    0.5048   -1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    0.9496   -1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443   -0.1862   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534   -1.2537   -1.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502   -1.7864   -1.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204    0.3870    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3282   -0.7848    0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323   -0.3791    1.6000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913   -1.4809    2.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6806   -1.6000    3.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215   -2.9809    3.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0851   -3.5455    3.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0730   -4.3947    2.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873   -2.4328    3.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4163   -1.8244    4.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625   -1.4317    2.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9758   -0.1768    2.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033    1.1856   -0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557    1.7627   -0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644    2.9872    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7453    3.5629    0.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856    4.7925    1.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968    5.3571    1.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9530    2.9625    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0923    3.5694    1.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0782    1.7074    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2810    1.1646   -0.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6729   -0.0282   -0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653    1.1919   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007    0.3050   -3.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7813   -0.1157   -3.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7220   -0.2942   -5.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112   -0.1304   -5.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9548   -0.3412   -3.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0977   -0.7643   -3.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3992   -0.6715    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549   -0.7347    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3837    0.8713    0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9140    0.4218    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065    1.6646   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505    1.5607   -1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258   -0.6669    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801   -2.1280   -0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856   -0.9549   -2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971   -2.3382   -2.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254    1.0414    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904   -1.4188    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023   -1.4467   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   -2.3996    1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4543   -3.1005    4.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -3.4567    3.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262   -4.1035    4.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071   -5.2503    2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006   -2.8858    2.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0167   -2.3433    5.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0245   -1.6190    1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8204   -0.0828    3.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664    0.4889   -1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1310    2.0486   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135    3.4431    0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456    5.5444    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3904    6.2636    2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855    4.5729    2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0308    3.2516    1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0818   -0.7977   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7539   -0.4956   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3792    0.1598   -1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219    0.2279   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879    0.4779   -3.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7032   -0.4569   -5.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615    0.9291   -6.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7991   -0.7040   -6.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1930   -0.9367   -4.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 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
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 10 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  2  0
  5 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  2  0
 38 39  1  0
 38  3  1  0
 20 13  1  0
 33 23  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 13 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 24 64  1  0
 27 65  1  0
 27 66  1  0
 27 67  1  0
 29 68  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
 33 72  1  0
 34 73  1  0
 37 74  1  0
 37 75  1  0
 37 76  1  0
 39 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₈O₁₂

Average Molecular Weight

554.5834

Monoisotopic Molecular Weight

554.23632668

IUPAC Name

2-{4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy}oxane-3,4,5-triol

Traditional Name

2-{4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy}oxane-3,4,5-triol

CAS Registry Number

126882-53-9

SMILES

COC1=CC(CC(CO)C(COC2OCC(O)C(O)C2O)CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O

InChI Identifier

InChI=1S/C27H38O12/c1-34-19-7-14(8-20(35-2)24(19)31)5-16(11-28)17(12-38-27-26(33)23(30)18(29)13-39-27)6-15-9-21(36-3)25(32)22(10-15)37-4/h7-10,16-18,23,26-33H,5-6,11-13H2,1-4H3

InChI Key

UTPBCUCEDIRSFI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Dibenzylbutane lignan skeleton
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Pentose monosaccharide
Dimethoxybenzene
M-dimethoxybenzene
Anisole
Phenol ether
Phenoxy compound
Methoxybenzene
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Monosaccharide
Oxane
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Polyol
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038934)
Cytoplasm (HMDB: HMDB0038934)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038934)

Source

Exogenous

Food

Food (HMDB: HMDB0038934)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0038934)

Not Available

Nutrient (HMDB: HMDB0038934)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	42.22 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.28 g/L	ALOGPS
logP	0.77	ALOGPS
logP	0.88	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.38	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	176.76 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	138.66 m³·mol⁻¹	ChemAxon
Polarizability	56.24 Å³	ChemAxon
Number of Rings	3	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]+	226.621	31661259
DarkChem	[M-H]-	220.94	31661259
DeepCCS	[M+H]+	225.535	30932474
DeepCCS	[M-H]-	223.177	30932474
DeepCCS	[M-2H]-	256.063	30932474
DeepCCS	[M+Na]+	232.25	30932474
AllCCS	[M+H]+	228.2	32859911
AllCCS	[M+H-H2O]+	226.5	32859911
AllCCS	[M+NH4]+	229.8	32859911
AllCCS	[M+Na]+	230.2	32859911
AllCCS	[M-H]-	227.8	32859911
AllCCS	[M+Na-2H]-	230.3	32859911
AllCCS	[M+HCOO]-	233.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ssioriside	COC1=CC(CC(CO)C(COC2OCC(O)C(O)C2O)CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	5302.0	Standard polar	33892256
Ssioriside	COC1=CC(CC(CO)C(COC2OCC(O)C(O)C2O)CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	4413.9	Standard non polar	33892256
Ssioriside	COC1=CC(CC(CO)C(COC2OCC(O)C(O)C2O)CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	4627.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ssioriside,1TMS,isomer #1	COC1=CC(CC(COC2OCC(O)C(O)C2O)C(CO[Si](C)(C)C)CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	4458.9	Semi standard non polar	33892256
Ssioriside,1TMS,isomer #2	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C)C(O)C2O)CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	4475.2	Semi standard non polar	33892256
Ssioriside,1TMS,isomer #3	COC1=CC(CC(CO)C(COC2OCC(O)C(O[Si](C)(C)C)C2O)CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	4430.0	Semi standard non polar	33892256
Ssioriside,1TMS,isomer #4	COC1=CC(CC(CO)C(COC2OCC(O)C(O)C2O[Si](C)(C)C)CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	4450.6	Semi standard non polar	33892256
Ssioriside,1TMS,isomer #5	COC1=CC(CC(CO)C(COC2OCC(O)C(O)C2O)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O	4471.5	Semi standard non polar	33892256
Ssioriside,1TMS,isomer #6	COC1=CC(CC(COC2OCC(O)C(O)C2O)C(CO)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O	4474.8	Semi standard non polar	33892256
Ssioriside,2TMS,isomer #1	COC1=CC(CC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(CO[Si](C)(C)C)CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	4311.2	Semi standard non polar	33892256
Ssioriside,2TMS,isomer #10	COC1=CC(CC(CO)C(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	4299.2	Semi standard non polar	33892256
Ssioriside,2TMS,isomer #11	COC1=CC(CC(CO)C(COC2OCC(O)C(O[Si](C)(C)C)C2O)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O	4279.9	Semi standard non polar	33892256
Ssioriside,2TMS,isomer #12	COC1=CC(CC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(CO)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O	4284.1	Semi standard non polar	33892256
Ssioriside,2TMS,isomer #13	COC1=CC(CC(CO)C(COC2OCC(O)C(O)C2O[Si](C)(C)C)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O	4295.8	Semi standard non polar	33892256
Ssioriside,2TMS,isomer #14	COC1=CC(CC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(CO)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O	4299.7	Semi standard non polar	33892256
Ssioriside,2TMS,isomer #15	COC1=CC(CC(CO)C(COC2OCC(O)C(O)C2O)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O[Si](C)(C)C	4307.3	Semi standard non polar	33892256
Ssioriside,2TMS,isomer #2	COC1=CC(CC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(CO[Si](C)(C)C)CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	4256.0	Semi standard non polar	33892256
Ssioriside,2TMS,isomer #3	COC1=CC(CC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(CO[Si](C)(C)C)CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	4292.7	Semi standard non polar	33892256
Ssioriside,2TMS,isomer #4	COC1=CC(CC(COC2OCC(O)C(O)C2O)C(CO[Si](C)(C)C)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O	4321.7	Semi standard non polar	33892256
Ssioriside,2TMS,isomer #5	COC1=CC(CC(CO[Si](C)(C)C)C(COC2OCC(O)C(O)C2O)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O	4320.2	Semi standard non polar	33892256
Ssioriside,2TMS,isomer #6	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	4304.4	Semi standard non polar	33892256
Ssioriside,2TMS,isomer #7	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	4352.5	Semi standard non polar	33892256
Ssioriside,2TMS,isomer #8	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C)C(O)C2O)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O	4342.2	Semi standard non polar	33892256
Ssioriside,2TMS,isomer #9	COC1=CC(CC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(CO)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O	4345.8	Semi standard non polar	33892256
Ssioriside,3TMS,isomer #1	COC1=CC(CC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(CO[Si](C)(C)C)CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	4160.6	Semi standard non polar	33892256
Ssioriside,3TMS,isomer #10	COC1=CC(CC(COC2OCC(O)C(O)C2O)C(CO[Si](C)(C)C)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O[Si](C)(C)C	4178.1	Semi standard non polar	33892256
Ssioriside,3TMS,isomer #11	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	4299.7	Semi standard non polar	33892256
Ssioriside,3TMS,isomer #12	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O	4183.9	Semi standard non polar	33892256
Ssioriside,3TMS,isomer #13	COC1=CC(CC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(CO)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O	4186.9	Semi standard non polar	33892256
Ssioriside,3TMS,isomer #14	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O	4248.6	Semi standard non polar	33892256
Ssioriside,3TMS,isomer #15	COC1=CC(CC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(CO)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O	4251.8	Semi standard non polar	33892256
Ssioriside,3TMS,isomer #16	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C)C(O)C2O)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O[Si](C)(C)C	4204.7	Semi standard non polar	33892256
Ssioriside,3TMS,isomer #17	COC1=CC(CC(CO)C(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O	4188.6	Semi standard non polar	33892256
Ssioriside,3TMS,isomer #18	COC1=CC(CC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(CO)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O	4190.8	Semi standard non polar	33892256
Ssioriside,3TMS,isomer #19	COC1=CC(CC(CO)C(COC2OCC(O)C(O[Si](C)(C)C)C2O)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O[Si](C)(C)C	4141.0	Semi standard non polar	33892256
Ssioriside,3TMS,isomer #2	COC1=CC(CC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(CO[Si](C)(C)C)CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	4230.4	Semi standard non polar	33892256
Ssioriside,3TMS,isomer #20	COC1=CC(CC(CO)C(COC2OCC(O)C(O)C2O[Si](C)(C)C)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O[Si](C)(C)C	4163.9	Semi standard non polar	33892256
Ssioriside,3TMS,isomer #3	COC1=CC(CC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(CO[Si](C)(C)C)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O	4197.1	Semi standard non polar	33892256
Ssioriside,3TMS,isomer #4	COC1=CC(CC(CO[Si](C)(C)C)C(COC2OCC(O[Si](C)(C)C)C(O)C2O)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O	4197.0	Semi standard non polar	33892256
Ssioriside,3TMS,isomer #5	COC1=CC(CC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(CO[Si](C)(C)C)CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	4168.7	Semi standard non polar	33892256
Ssioriside,3TMS,isomer #6	COC1=CC(CC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(CO[Si](C)(C)C)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O	4139.4	Semi standard non polar	33892256
Ssioriside,3TMS,isomer #7	COC1=CC(CC(CO[Si](C)(C)C)C(COC2OCC(O)C(O[Si](C)(C)C)C2O)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O	4138.8	Semi standard non polar	33892256
Ssioriside,3TMS,isomer #8	COC1=CC(CC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(CO[Si](C)(C)C)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O	4175.6	Semi standard non polar	33892256
Ssioriside,3TMS,isomer #9	COC1=CC(CC(CO[Si](C)(C)C)C(COC2OCC(O)C(O)C2O[Si](C)(C)C)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O	4175.3	Semi standard non polar	33892256
Ssioriside,4TMS,isomer #1	COC1=CC(CC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(CO[Si](C)(C)C)CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	4129.3	Semi standard non polar	33892256
Ssioriside,4TMS,isomer #10	COC1=CC(CC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(CO[Si](C)(C)C)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O[Si](C)(C)C	4081.4	Semi standard non polar	33892256
Ssioriside,4TMS,isomer #11	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O	4173.7	Semi standard non polar	33892256
Ssioriside,4TMS,isomer #12	COC1=CC(CC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(CO)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O	4174.3	Semi standard non polar	33892256
Ssioriside,4TMS,isomer #13	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O[Si](C)(C)C	4079.5	Semi standard non polar	33892256
Ssioriside,4TMS,isomer #14	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O[Si](C)(C)C	4148.7	Semi standard non polar	33892256
Ssioriside,4TMS,isomer #15	COC1=CC(CC(CO)C(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O[Si](C)(C)C	4092.4	Semi standard non polar	33892256
Ssioriside,4TMS,isomer #2	COC1=CC(CC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(CO[Si](C)(C)C)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O	4063.0	Semi standard non polar	33892256
Ssioriside,4TMS,isomer #3	COC1=CC(CC(CO[Si](C)(C)C)C(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O	4062.8	Semi standard non polar	33892256
Ssioriside,4TMS,isomer #4	COC1=CC(CC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(CO[Si](C)(C)C)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O	4130.1	Semi standard non polar	33892256
Ssioriside,4TMS,isomer #5	COC1=CC(CC(CO[Si](C)(C)C)C(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O	4129.8	Semi standard non polar	33892256
Ssioriside,4TMS,isomer #6	COC1=CC(CC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(CO[Si](C)(C)C)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O[Si](C)(C)C	4095.2	Semi standard non polar	33892256
Ssioriside,4TMS,isomer #7	COC1=CC(CC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(CO[Si](C)(C)C)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O	4073.6	Semi standard non polar	33892256
Ssioriside,4TMS,isomer #8	COC1=CC(CC(CO[Si](C)(C)C)C(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O	4073.2	Semi standard non polar	33892256
Ssioriside,4TMS,isomer #9	COC1=CC(CC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(CO[Si](C)(C)C)CC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC(OC)=C1O[Si](C)(C)C	4046.8	Semi standard non polar	33892256
Ssioriside,1TBDMS,isomer #1	COC1=CC(CC(COC2OCC(O)C(O)C2O)C(CO[Si](C)(C)C(C)(C)C)CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	4723.4	Semi standard non polar	33892256
Ssioriside,1TBDMS,isomer #2	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	4761.2	Semi standard non polar	33892256
Ssioriside,1TBDMS,isomer #3	COC1=CC(CC(CO)C(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	4710.1	Semi standard non polar	33892256
Ssioriside,1TBDMS,isomer #4	COC1=CC(CC(CO)C(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	4742.3	Semi standard non polar	33892256
Ssioriside,1TBDMS,isomer #5	COC1=CC(CC(CO)C(COC2OCC(O)C(O)C2O)CC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC(OC)=C1O	4724.7	Semi standard non polar	33892256
Ssioriside,1TBDMS,isomer #6	COC1=CC(CC(COC2OCC(O)C(O)C2O)C(CO)CC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC(OC)=C1O	4728.1	Semi standard non polar	33892256
Ssioriside,2TBDMS,isomer #1	COC1=CC(CC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(CO[Si](C)(C)C(C)(C)C)CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	4834.4	Semi standard non polar	33892256
Ssioriside,2TBDMS,isomer #10	COC1=CC(CC(CO)C(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	4808.8	Semi standard non polar	33892256
Ssioriside,2TBDMS,isomer #11	COC1=CC(CC(CO)C(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC(OC)=C1O	4777.3	Semi standard non polar	33892256
Ssioriside,2TBDMS,isomer #12	COC1=CC(CC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(CO)CC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC(OC)=C1O	4781.6	Semi standard non polar	33892256
Ssioriside,2TBDMS,isomer #13	COC1=CC(CC(CO)C(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC(OC)=C1O	4819.3	Semi standard non polar	33892256
Ssioriside,2TBDMS,isomer #14	COC1=CC(CC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(CO)CC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC(OC)=C1O	4824.9	Semi standard non polar	33892256
Ssioriside,2TBDMS,isomer #15	COC1=CC(CC(CO)C(COC2OCC(O)C(O)C2O)CC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4833.6	Semi standard non polar	33892256
Ssioriside,2TBDMS,isomer #2	COC1=CC(CC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(CO[Si](C)(C)C(C)(C)C)CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	4774.3	Semi standard non polar	33892256
Ssioriside,2TBDMS,isomer #3	COC1=CC(CC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	4809.6	Semi standard non polar	33892256
Ssioriside,2TBDMS,isomer #4	COC1=CC(CC(COC2OCC(O)C(O)C2O)C(CO[Si](C)(C)C(C)(C)C)CC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC(OC)=C1O	4829.2	Semi standard non polar	33892256
Ssioriside,2TBDMS,isomer #5	COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)C(COC2OCC(O)C(O)C2O)CC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC(OC)=C1O	4829.2	Semi standard non polar	33892256
Ssioriside,2TBDMS,isomer #6	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	4824.8	Semi standard non polar	33892256
Ssioriside,2TBDMS,isomer #7	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	4874.3	Semi standard non polar	33892256
Ssioriside,2TBDMS,isomer #8	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC(OC)=C1O	4843.9	Semi standard non polar	33892256
Ssioriside,2TBDMS,isomer #9	COC1=CC(CC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(CO)CC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC(OC)=C1O	4847.5	Semi standard non polar	33892256
Ssioriside,3TBDMS,isomer #1	COC1=CC(CC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(CO[Si](C)(C)C(C)(C)C)CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	4899.8	Semi standard non polar	33892256
Ssioriside,3TBDMS,isomer #10	COC1=CC(CC(COC2OCC(O)C(O)C2O)C(CO[Si](C)(C)C(C)(C)C)CC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4932.7	Semi standard non polar	33892256
Ssioriside,3TBDMS,isomer #11	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	5015.2	Semi standard non polar	33892256
Ssioriside,3TBDMS,isomer #12	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)CC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC(OC)=C1O	4890.1	Semi standard non polar	33892256
Ssioriside,3TBDMS,isomer #13	COC1=CC(CC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(CO)CC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC(OC)=C1O	4890.6	Semi standard non polar	33892256
Ssioriside,3TBDMS,isomer #14	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)CC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC(OC)=C1O	4963.0	Semi standard non polar	33892256
Ssioriside,3TBDMS,isomer #15	COC1=CC(CC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(CO)CC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC(OC)=C1O	4964.3	Semi standard non polar	33892256
Ssioriside,3TBDMS,isomer #16	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4925.4	Semi standard non polar	33892256
Ssioriside,3TBDMS,isomer #17	COC1=CC(CC(CO)C(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC(OC)=C1O	4894.5	Semi standard non polar	33892256
Ssioriside,3TBDMS,isomer #18	COC1=CC(CC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(CO)CC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC(OC)=C1O	4895.1	Semi standard non polar	33892256
Ssioriside,3TBDMS,isomer #19	COC1=CC(CC(CO)C(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4861.7	Semi standard non polar	33892256
Ssioriside,3TBDMS,isomer #2	COC1=CC(CC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	4965.3	Semi standard non polar	33892256
Ssioriside,3TBDMS,isomer #20	COC1=CC(CC(CO)C(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4900.7	Semi standard non polar	33892256
Ssioriside,3TBDMS,isomer #3	COC1=CC(CC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(CO[Si](C)(C)C(C)(C)C)CC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC(OC)=C1O	4917.2	Semi standard non polar	33892256
Ssioriside,3TBDMS,isomer #4	COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)C(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC(OC)=C1O	4916.4	Semi standard non polar	33892256
Ssioriside,3TBDMS,isomer #5	COC1=CC(CC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	4896.5	Semi standard non polar	33892256
Ssioriside,3TBDMS,isomer #6	COC1=CC(CC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(CO[Si](C)(C)C(C)(C)C)CC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC(OC)=C1O	4870.8	Semi standard non polar	33892256
Ssioriside,3TBDMS,isomer #7	COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)C(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC(OC)=C1O	4871.0	Semi standard non polar	33892256
Ssioriside,3TBDMS,isomer #8	COC1=CC(CC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)CC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC(OC)=C1O	4894.4	Semi standard non polar	33892256
Ssioriside,3TBDMS,isomer #9	COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)C(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC(OC)=C1O	4894.2	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 - Ssioriside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05ul-6703490000-b52c89c25d5eb72ca65f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ssioriside GC-MS (2 TMS) - 70eV, Positive	splash10-00lr-3920136000-3e382ad63ac71d062386	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ssioriside GC-MS ("Ssioriside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ssioriside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ssioriside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ssioriside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ssioriside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ssioriside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ssioriside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ssioriside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ssioriside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ssioriside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ssioriside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ssioriside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ssioriside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ssioriside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ssioriside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ssioriside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ssioriside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ssioriside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ssioriside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ssioriside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ssioriside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ssioriside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ssioriside GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	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 - Ssioriside 10V, Positive-QTOF	splash10-0a4r-0102490000-a9074dd3aa9efa3770c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ssioriside 20V, Positive-QTOF	splash10-0a4i-0645940000-fac747aa8e84a487f575	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ssioriside 40V, Positive-QTOF	splash10-0aor-2956520000-41d5a7c7e5da77732058	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ssioriside 10V, Negative-QTOF	splash10-0udi-1200290000-d3b06eba6cbea9329e85	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ssioriside 20V, Negative-QTOF	splash10-0f89-2901470000-a5315dde7aa49b91ce4a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ssioriside 40V, Negative-QTOF	splash10-0006-9102310000-fb80389c96cba8c643b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ssioriside 10V, Positive-QTOF	splash10-0abc-0019840000-82d418e626c41aee527f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ssioriside 20V, Positive-QTOF	splash10-000i-0279210000-5c7f887eb50845e954f6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ssioriside 40V, Positive-QTOF	splash10-0gbi-0492200000-afda3ee9571add0e6e2c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ssioriside 10V, Negative-QTOF	splash10-0udi-0602690000-a2478dba05dc6aeb19fe	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ssioriside 20V, Negative-QTOF	splash10-0adi-5409800000-3672b0baa6b4b177643a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ssioriside 40V, Negative-QTOF	splash10-0a7u-7935850000-6da0c2ccc14fc3a73851	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

FDB018406

KNApSAcK ID

C00057846

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

14521028

PDB ID

Not Available

ChEBI ID

169215

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1872851

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 Ssioriside (HMDB0038934)

MOL for HMDB0038934 (Ssioriside)

3D MOL for HMDB0038934 (Ssioriside)

3D SDF for HMDB0038934 (Ssioriside)

3D-SDF for HMDB0038934 (Ssioriside)

PDB for HMDB0038934 (Ssioriside)

3D PDB for HMDB0038934 (Ssioriside)

SMILES for HMDB0038934 (Ssioriside)

INCHI for HMDB0038934 (Ssioriside)

Structure for HMDB0038934 (Ssioriside)

3D Structure for HMDB0038934 (Ssioriside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra