Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:35:33 UTC

Update Date

2022-03-07 02:55:17 UTC

HMDB ID

HMDB0037352

Secondary Accession Numbers

HMDB37352

Metabolite Identification

Common Name

Caryatin glucoside

Description

Caryatin glucoside belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Based on a literature review very few articles have been published on Caryatin glucoside.

Structure

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

  Mrv0541 06291320572D          

 36 39  0  0  0  0            999 V2000
   -5.6571   -5.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3716   -5.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3716   -6.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6571   -6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9427   -6.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9427   -5.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282   -5.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282   -6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5137   -6.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5137   -5.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993   -5.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848   -4.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993   -4.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848   -5.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703   -5.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703   -4.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0861   -5.3429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6571   -7.8179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3716   -8.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282   -7.8179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993   -6.9929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993   -7.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848   -3.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559   -4.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731   -3.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875   -2.8678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4875   -2.0428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7731   -1.6303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0586   -2.0428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0586   -2.8678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6559   -3.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559   -1.6303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731   -0.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020   -1.6303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020   -3.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165   -2.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 31  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  1  0  0  0
 29 32  1  6  0  0  0
 28 33  1  1  0  0  0
 27 34  1  6  0  0  0
 26 35  1  1  0  0  0
 35 36  1  0  0  0  0
M  END

HMDB0037352
     RDKit          3D
Caryatin glucoside
 62 65  0  0  0  0  0  0  0  0999 V2000
    0.0544    0.1531    3.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6662    1.2277    2.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285    1.1165    2.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776    0.6517    1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7168    0.2281   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958    0.5568   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983    0.0682   -1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1196   -0.7504   -2.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6697   -1.2958   -3.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -0.9923   -3.4636 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9135   -1.2606   -2.5479 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6687   -0.1287   -2.3147 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9596   -0.3414   -1.8921 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5435    1.0108   -1.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8472    0.8170   -1.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8276   -0.9279   -2.9704 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8809   -1.6526   -2.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9882   -1.8070   -3.8426 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4173   -1.1355   -4.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630   -2.3857   -3.0474 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3037   -3.0550   -1.9081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825   -1.1133   -2.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161   -1.9479   -3.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330   -0.6218   -1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744    0.5499    0.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7447    0.8960    1.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1131    0.7925    1.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0311    1.1670    2.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4155    1.0405    2.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5891    1.6494    3.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2007    1.7621    3.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7403    2.2136    5.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7941    2.6989    6.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2708    1.3761    2.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9393    1.4985    3.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921    1.9325    4.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234   -0.3455    3.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938    0.5319    3.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308   -0.6098    2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831    1.2298    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237    0.4197   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561   -2.4173   -3.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0928   -0.9532   -4.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497   -1.6690   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430   -0.9933   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    1.6941   -2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8975    1.4585   -0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0581    1.5401   -0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2720   -0.1085   -3.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6679   -1.0628   -2.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008   -2.6781   -4.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6611   -1.6398   -5.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242   -3.0559   -3.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565   -3.2650   -1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448   -2.3328   -3.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786   -0.9228   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4460    0.4094    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8208    0.1311    2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2504    1.9525    4.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7642    3.1923    6.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931    3.5048    6.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5978    1.9987    7.1621 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  2  0
  6  7  1  0
  7  8  2  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
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  1  0
 22 24  2  0
  4 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  2  0
 34 35  1  0
 35 36  2  0
 35  3  1  0
 24  5  1  0
 34 26  1  0
 20 11  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  6 40  1  0
  7 41  1  0
  9 42  1  0
  9 43  1  0
 11 44  1  1
 13 45  1  1
 14 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  6
 17 50  1  0
 18 51  1  6
 19 52  1  0
 20 53  1  6
 21 54  1  0
 23 55  1  0
 24 56  1  0
 27 57  1  0
 29 58  1  0
 30 59  1  0
 33 60  1  0
 33 61  1  0
 33 62  1  0
M  END

  Mrv0541 06291320572D          

 36 39  0  0  0  0            999 V2000
   -5.6571   -5.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3716   -5.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3716   -6.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6571   -6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9427   -6.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9427   -5.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282   -5.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282   -6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5137   -6.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5137   -5.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993   -5.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848   -4.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993   -4.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848   -5.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703   -5.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703   -4.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0861   -5.3429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6571   -7.8179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3716   -8.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282   -7.8179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993   -6.9929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993   -7.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848   -3.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559   -4.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731   -3.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875   -2.8678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4875   -2.0428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7731   -1.6303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0586   -2.0428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0586   -2.8678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6559   -3.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559   -1.6303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731   -0.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020   -1.6303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020   -3.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165   -2.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 31  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  1  0  0  0
 29 32  1  6  0  0  0
 28 33  1  1  0  0  0
 27 34  1  6  0  0  0
 26 35  1  1  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037352

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(O)=CC2=C1C(=O)C(OC)=C(O2)C1=CC(O)=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H26O12/c1-32-14-6-12(26)7-15-17(14)19(29)23(33-2)22(35-15)10-3-4-11(13(27)5-10)9-34-24-21(31)20(30)18(28)16(8-25)36-24/h3-7,16,18,20-21,24-28,30-31H,8-9H2,1-2H3/t16-,18-,20+,21-,24-/m1/s1

> <INCHI_KEY>
GXSXKFFHCFHOBJ-FKYCOBHJSA-N

> <FORMULA>
C24H26O12

> <MOLECULAR_WEIGHT>
506.456

> <EXACT_MASS>
506.142426296

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
49.7731022900035

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-hydroxy-2-[3-hydroxy-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)phenyl]-3,5-dimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
-0.46959918199999934

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.619097971879553

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.376352923179677

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083553670037

> <JCHEM_POLAR_SURFACE_AREA>
184.6

> <JCHEM_REFRACTIVITY>
123.34400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-2-[3-hydroxy-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)phenyl]-3,5-dimethoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037352
     RDKit          3D
Caryatin glucoside
 62 65  0  0  0  0  0  0  0  0999 V2000
    0.0544    0.1531    3.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6662    1.2277    2.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285    1.1165    2.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776    0.6517    1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7168    0.2281   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958    0.5568   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983    0.0682   -1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1196   -0.7504   -2.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6697   -1.2958   -3.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -0.9923   -3.4636 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9135   -1.2606   -2.5479 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6687   -0.1287   -2.3147 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9596   -0.3414   -1.8921 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5435    1.0108   -1.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8472    0.8170   -1.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8276   -0.9279   -2.9704 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8809   -1.6526   -2.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9882   -1.8070   -3.8426 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4173   -1.1355   -4.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630   -2.3857   -3.0474 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3037   -3.0550   -1.9081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825   -1.1133   -2.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161   -1.9479   -3.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330   -0.6218   -1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744    0.5499    0.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7447    0.8960    1.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1131    0.7925    1.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0311    1.1670    2.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4155    1.0405    2.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5891    1.6494    3.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2007    1.7621    3.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7403    2.2136    5.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7941    2.6989    6.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2708    1.3761    2.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9393    1.4985    3.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921    1.9325    4.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234   -0.3455    3.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938    0.5319    3.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308   -0.6098    2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831    1.2298    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237    0.4197   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561   -2.4173   -3.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0928   -0.9532   -4.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497   -1.6690   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430   -0.9933   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    1.6941   -2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8975    1.4585   -0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0581    1.5401   -0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2720   -0.1085   -3.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6679   -1.0628   -2.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008   -2.6781   -4.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6611   -1.6398   -5.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242   -3.0559   -3.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565   -3.2650   -1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448   -2.3328   -3.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786   -0.9228   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4460    0.4094    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8208    0.1311    2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2504    1.9525    4.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7642    3.1923    6.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931    3.5048    6.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5978    1.9987    7.1621 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  2  0
  6  7  1  0
  7  8  2  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
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  1  0
 22 24  2  0
  4 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  2  0
 34 35  1  0
 35 36  2  0
 35  3  1  0
 24  5  1  0
 34 26  1  0
 20 11  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  6 40  1  0
  7 41  1  0
  9 42  1  0
  9 43  1  0
 11 44  1  1
 13 45  1  1
 14 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  6
 17 50  1  0
 18 51  1  6
 19 52  1  0
 20 53  1  6
 21 54  1  0
 23 55  1  0
 24 56  1  0
 27 57  1  0
 29 58  1  0
 30 59  1  0
 33 60  1  0
 33 61  1  0
 33 62  1  0
M  END

HEADER    PROTEIN                                 29-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-13         0                                  
HETATM    1  C   UNK     0     -10.560  -9.973   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.894 -10.743   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.894 -12.283   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.560 -13.053   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.226 -12.283   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.226 -10.743   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.893  -9.973   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -7.893 -13.053   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.559 -12.283   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.559 -10.743   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.225  -9.973   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.892  -7.663   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.225  -8.433   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.892 -10.743   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.558  -9.973   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.558  -8.433   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -13.227  -9.973   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -10.560 -14.593   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -11.894 -15.363   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -7.893 -14.593   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.225 -13.053   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.225 -14.593   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.892  -6.123   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.224  -7.663   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.443  -6.123   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.777  -5.353   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.777  -3.813   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.443  -3.043   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.109  -3.813   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.109  -5.353   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.224  -6.123   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.224  -3.043   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.443  -1.503   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.110  -3.043   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.110  -6.123   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.444  -5.353   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   20                                                  
CONECT    9    8   10   21                                                  
CONECT   10    9    7   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   23                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12   24                                                  
CONECT   17    2                                                            
CONECT   18    4   19                                                       
CONECT   19   18                                                            
CONECT   20    8                                                            
CONECT   21    9   22                                                       
CONECT   22   21                                                            
CONECT   23   12                                                            
CONECT   24   16   31                                                       
CONECT   25   26   30                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28   34                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30   32                                                  
CONECT   30   29   25   31                                                  
CONECT   31   24   30                                                       
CONECT   32   29                                                            
CONECT   33   28                                                            
CONECT   34   27                                                            
CONECT   35   26   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0037352
HETATM    1  C1  UNL     1       0.054   0.153   3.092  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.666   1.228   2.491  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.029   1.117   2.235  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.578   0.652   1.068  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.717   0.228  -0.047  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.396   0.557  -0.180  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.398   0.068  -1.242  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.120  -0.750  -2.172  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.670  -1.296  -3.290  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.950  -0.992  -3.464  1.00  0.00           O  
HETATM   11  C9  UNL     1       2.914  -1.261  -2.548  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.669  -0.129  -2.315  1.00  0.00           O  
HETATM   13  C10 UNL     1       4.960  -0.341  -1.892  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.543   1.011  -1.487  1.00  0.00           C  
HETATM   15  O4  UNL     1       6.847   0.817  -1.049  1.00  0.00           O  
HETATM   16  C12 UNL     1       5.828  -0.928  -2.970  1.00  0.00           C  
HETATM   17  O5  UNL     1       6.881  -1.653  -2.393  1.00  0.00           O  
HETATM   18  C13 UNL     1       4.988  -1.807  -3.843  1.00  0.00           C  
HETATM   19  O6  UNL     1       4.417  -1.136  -4.940  1.00  0.00           O  
HETATM   20  C14 UNL     1       3.863  -2.386  -3.047  1.00  0.00           C  
HETATM   21  O7  UNL     1       4.304  -3.055  -1.908  1.00  0.00           O  
HETATM   22  C15 UNL     1      -1.483  -1.113  -2.073  1.00  0.00           C  
HETATM   23  O8  UNL     1      -2.016  -1.948  -3.027  1.00  0.00           O  
HETATM   24  C16 UNL     1      -2.233  -0.622  -1.025  1.00  0.00           C  
HETATM   25  O9  UNL     1      -3.874   0.550   0.860  1.00  0.00           O  
HETATM   26  C17 UNL     1      -4.745   0.896   1.769  1.00  0.00           C  
HETATM   27  C18 UNL     1      -6.113   0.792   1.539  1.00  0.00           C  
HETATM   28  C19 UNL     1      -7.031   1.167   2.495  1.00  0.00           C  
HETATM   29  O10 UNL     1      -8.415   1.041   2.223  1.00  0.00           O  
HETATM   30  C20 UNL     1      -6.589   1.649   3.690  1.00  0.00           C  
HETATM   31  C21 UNL     1      -5.201   1.762   3.952  1.00  0.00           C  
HETATM   32  O11 UNL     1      -4.740   2.214   5.102  1.00  0.00           O  
HETATM   33  C22 UNL     1      -4.794   2.699   6.271  1.00  0.00           C  
HETATM   34  C23 UNL     1      -4.271   1.376   2.970  1.00  0.00           C  
HETATM   35  C24 UNL     1      -2.939   1.499   3.236  1.00  0.00           C  
HETATM   36  O12 UNL     1      -2.492   1.932   4.329  1.00  0.00           O  
HETATM   37  H1  UNL     1      -0.523  -0.346   3.908  1.00  0.00           H  
HETATM   38  H2  UNL     1       0.994   0.532   3.569  1.00  0.00           H  
HETATM   39  H3  UNL     1       0.331  -0.610   2.354  1.00  0.00           H  
HETATM   40  H4  UNL     1       0.083   1.230   0.494  1.00  0.00           H  
HETATM   41  H5  UNL     1       1.424   0.420  -1.221  1.00  0.00           H  
HETATM   42  H6  UNL     1       0.456  -2.417  -3.331  1.00  0.00           H  
HETATM   43  H7  UNL     1       0.093  -0.953  -4.230  1.00  0.00           H  
HETATM   44  H8  UNL     1       2.550  -1.669  -1.589  1.00  0.00           H  
HETATM   45  H9  UNL     1       4.943  -0.993  -1.007  1.00  0.00           H  
HETATM   46  H10 UNL     1       5.564   1.694  -2.365  1.00  0.00           H  
HETATM   47  H11 UNL     1       4.897   1.458  -0.712  1.00  0.00           H  
HETATM   48  H12 UNL     1       7.058   1.540  -0.397  1.00  0.00           H  
HETATM   49  H13 UNL     1       6.272  -0.109  -3.592  1.00  0.00           H  
HETATM   50  H14 UNL     1       7.668  -1.063  -2.373  1.00  0.00           H  
HETATM   51  H15 UNL     1       5.601  -2.678  -4.199  1.00  0.00           H  
HETATM   52  H16 UNL     1       4.661  -1.640  -5.755  1.00  0.00           H  
HETATM   53  H17 UNL     1       3.224  -3.056  -3.664  1.00  0.00           H  
HETATM   54  H18 UNL     1       3.556  -3.265  -1.304  1.00  0.00           H  
HETATM   55  H19 UNL     1      -1.545  -2.333  -3.810  1.00  0.00           H  
HETATM   56  H20 UNL     1      -3.279  -0.923  -0.982  1.00  0.00           H  
HETATM   57  H21 UNL     1      -6.446   0.409   0.590  1.00  0.00           H  
HETATM   58  H22 UNL     1      -8.821   0.131   2.487  1.00  0.00           H  
HETATM   59  H23 UNL     1      -7.250   1.953   4.464  1.00  0.00           H  
HETATM   60  H24 UNL     1      -5.764   3.192   6.611  1.00  0.00           H  
HETATM   61  H25 UNL     1      -3.993   3.505   6.482  1.00  0.00           H  
HETATM   62  H26 UNL     1      -4.598   1.999   7.162  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3
CONECT    3    4    4   35
CONECT    4    5   25
CONECT    5    6    6   24
CONECT    6    7   40
CONECT    7    8    8   41
CONECT    8    9   22
CONECT    9   10   42   43
CONECT   10   11
CONECT   11   12   20   44
CONECT   12   13
CONECT   13   14   16   45
CONECT   14   15   46   47
CONECT   15   48
CONECT   16   17   18   49
CONECT   17   50
CONECT   18   19   20   51
CONECT   19   52
CONECT   20   21   53
CONECT   21   54
CONECT   22   23   24   24
CONECT   23   55
CONECT   24   56
CONECT   25   26
CONECT   26   27   27   34
CONECT   27   28   57
CONECT   28   29   30   30
CONECT   29   58
CONECT   30   31   59
CONECT   31   32   34   34
CONECT   32   33
CONECT   33   60   61   62
CONECT   34   35
CONECT   35   36   36
END

HMDB0037352
     RDKit          3D
Caryatin glucoside
 62 65  0  0  0  0  0  0  0  0999 V2000
    0.0544    0.1531    3.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6662    1.2277    2.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285    1.1165    2.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776    0.6517    1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7168    0.2281   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958    0.5568   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983    0.0682   -1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1196   -0.7504   -2.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6697   -1.2958   -3.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -0.9923   -3.4636 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9135   -1.2606   -2.5479 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6687   -0.1287   -2.3147 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9596   -0.3414   -1.8921 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5435    1.0108   -1.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8472    0.8170   -1.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8276   -0.9279   -2.9704 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8809   -1.6526   -2.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9882   -1.8070   -3.8426 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4173   -1.1355   -4.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630   -2.3857   -3.0474 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3037   -3.0550   -1.9081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825   -1.1133   -2.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161   -1.9479   -3.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330   -0.6218   -1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744    0.5499    0.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7447    0.8960    1.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1131    0.7925    1.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0311    1.1670    2.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4155    1.0405    2.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5891    1.6494    3.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2007    1.7621    3.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7403    2.2136    5.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7941    2.6989    6.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2708    1.3761    2.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9393    1.4985    3.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921    1.9325    4.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234   -0.3455    3.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938    0.5319    3.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308   -0.6098    2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831    1.2298    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237    0.4197   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561   -2.4173   -3.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0928   -0.9532   -4.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497   -1.6690   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430   -0.9933   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    1.6941   -2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8975    1.4585   -0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0581    1.5401   -0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2720   -0.1085   -3.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6679   -1.0628   -2.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008   -2.6781   -4.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6611   -1.6398   -5.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242   -3.0559   -3.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565   -3.2650   -1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448   -2.3328   -3.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786   -0.9228   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4460    0.4094    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8208    0.1311    2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2504    1.9525    4.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7642    3.1923    6.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931    3.5048    6.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5978    1.9987    7.1621 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  2  0
  6  7  1  0
  7  8  2  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
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  1  0
 22 24  2  0
  4 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  2  0
 34 35  1  0
 35 36  2  0
 35  3  1  0
 24  5  1  0
 34 26  1  0
 20 11  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  6 40  1  0
  7 41  1  0
  9 42  1  0
  9 43  1  0
 11 44  1  1
 13 45  1  1
 14 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  6
 17 50  1  0
 18 51  1  6
 19 52  1  0
 20 53  1  6
 21 54  1  0
 23 55  1  0
 24 56  1  0
 27 57  1  0
 29 58  1  0
 30 59  1  0
 33 60  1  0
 33 61  1  0
 33 62  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₂₆O₁₂

Average Molecular Weight

506.456

Monoisotopic Molecular Weight

506.142426296

IUPAC Name

7-hydroxy-2-[3-hydroxy-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)phenyl]-3,5-dimethoxy-4H-chromen-4-one

Traditional Name

7-hydroxy-2-[3-hydroxy-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)phenyl]-3,5-dimethoxychromen-4-one

CAS Registry Number

63713-69-9

SMILES

COC1=CC(O)=CC2=C1C(=O)C(OC)=C(O2)C1=CC(O)=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1

InChI Identifier

InChI=1S/C24H26O12/c1-32-14-6-12(26)7-15-17(14)19(29)23(33-2)22(35-15)10-3-4-11(13(27)5-10)9-34-24-21(31)20(30)18(28)16(8-25)36-24/h3-7,16,18,20-21,24-28,30-31H,8-9H2,1-2H3/t16-,18-,20+,21-,24-/m1/s1

InChI Key

GXSXKFFHCFHOBJ-FKYCOBHJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Flavonoid-7-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Phenolic glycoside
Chromone
O-glycosyl compound
Disaccharide
Glycosyl compound
1-benzopyran
Benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0037352)

Food

Nut

Nuts (FooDB: FOOD00869)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.44 g/L	ALOGPS
logP	0.69	ALOGPS
logP	-0.47	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	6.38	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	184.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	123.34 m³·mol⁻¹	ChemAxon
Polarizability	49.77 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	213.625	31661259
DarkChem	[M-H]-	211.23	31661259
DeepCCS	[M+H]+	213.674	30932474
DeepCCS	[M-H]-	211.849	30932474
DeepCCS	[M-2H]-	245.09	30932474
DeepCCS	[M+Na]+	219.28	30932474
AllCCS	[M+H]+	216.8	32859911
AllCCS	[M+H-H2O]+	214.8	32859911
AllCCS	[M+NH4]+	218.7	32859911
AllCCS	[M+Na]+	219.2	32859911
AllCCS	[M-H]-	214.2	32859911
AllCCS	[M+Na-2H]-	215.5	32859911
AllCCS	[M+HCOO]-	217.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Caryatin glucoside	COC1=CC(O)=CC2=C1C(=O)C(OC)=C(O2)C1=CC(O)=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1	5446.5	Standard polar	33892256
Caryatin glucoside	COC1=CC(O)=CC2=C1C(=O)C(OC)=C(O2)C1=CC(O)=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1	4237.1	Standard non polar	33892256
Caryatin glucoside	COC1=CC(O)=CC2=C1C(=O)C(OC)=C(O2)C1=CC(O)=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1	4747.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Caryatin glucoside,1TMS,isomer #1	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)=C2)OC2=CC(O[Si](C)(C)C)=CC(OC)=C2C1=O	4298.8	Semi standard non polar	33892256
Caryatin glucoside,1TMS,isomer #2	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O[Si](C)(C)C)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4272.9	Semi standard non polar	33892256
Caryatin glucoside,1TMS,isomer #3	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C(O)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4255.9	Semi standard non polar	33892256
Caryatin glucoside,1TMS,isomer #4	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(O)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4269.7	Semi standard non polar	33892256
Caryatin glucoside,1TMS,isomer #5	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(O)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4269.0	Semi standard non polar	33892256
Caryatin glucoside,1TMS,isomer #6	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(O)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4277.7	Semi standard non polar	33892256
Caryatin glucoside,2TMS,isomer #1	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C(O)=C2)OC2=CC(O[Si](C)(C)C)=CC(OC)=C2C1=O	4120.1	Semi standard non polar	33892256
Caryatin glucoside,2TMS,isomer #10	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(O)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4154.5	Semi standard non polar	33892256
Caryatin glucoside,2TMS,isomer #11	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(O)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4125.8	Semi standard non polar	33892256
Caryatin glucoside,2TMS,isomer #12	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(O)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4145.2	Semi standard non polar	33892256
Caryatin glucoside,2TMS,isomer #13	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(O)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4125.9	Semi standard non polar	33892256
Caryatin glucoside,2TMS,isomer #14	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(O)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4146.5	Semi standard non polar	33892256
Caryatin glucoside,2TMS,isomer #15	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(O)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4154.0	Semi standard non polar	33892256
Caryatin glucoside,2TMS,isomer #2	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(O)=C2)OC2=CC(O[Si](C)(C)C)=CC(OC)=C2C1=O	4139.3	Semi standard non polar	33892256
Caryatin glucoside,2TMS,isomer #3	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(O)=C2)OC2=CC(O[Si](C)(C)C)=CC(OC)=C2C1=O	4126.0	Semi standard non polar	33892256
Caryatin glucoside,2TMS,isomer #4	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(O)=C2)OC2=CC(O[Si](C)(C)C)=CC(OC)=C2C1=O	4140.5	Semi standard non polar	33892256
Caryatin glucoside,2TMS,isomer #5	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O[Si](C)(C)C)=C2)OC2=CC(O[Si](C)(C)C)=CC(OC)=C2C1=O	4208.7	Semi standard non polar	33892256
Caryatin glucoside,2TMS,isomer #6	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C(O[Si](C)(C)C)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4094.9	Semi standard non polar	33892256
Caryatin glucoside,2TMS,isomer #7	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(O[Si](C)(C)C)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4118.1	Semi standard non polar	33892256
Caryatin glucoside,2TMS,isomer #8	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(O[Si](C)(C)C)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4105.8	Semi standard non polar	33892256
Caryatin glucoside,2TMS,isomer #9	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4122.2	Semi standard non polar	33892256
Caryatin glucoside,3TMS,isomer #1	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(O)=C2)OC2=CC(O[Si](C)(C)C)=CC(OC)=C2C1=O	4046.1	Semi standard non polar	33892256
Caryatin glucoside,3TMS,isomer #10	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)OC2=CC(O[Si](C)(C)C)=CC(OC)=C2C1=O	4082.0	Semi standard non polar	33892256
Caryatin glucoside,3TMS,isomer #11	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(O[Si](C)(C)C)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4019.4	Semi standard non polar	33892256
Caryatin glucoside,3TMS,isomer #12	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(O[Si](C)(C)C)=C2)OC2=CC(O)=CC(OC)=C2C1=O	3990.1	Semi standard non polar	33892256
Caryatin glucoside,3TMS,isomer #13	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4020.2	Semi standard non polar	33892256
Caryatin glucoside,3TMS,isomer #14	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(O[Si](C)(C)C)=C2)OC2=CC(O)=CC(OC)=C2C1=O	3994.5	Semi standard non polar	33892256
Caryatin glucoside,3TMS,isomer #15	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4010.8	Semi standard non polar	33892256
Caryatin glucoside,3TMS,isomer #16	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4024.3	Semi standard non polar	33892256
Caryatin glucoside,3TMS,isomer #17	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(O)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4060.3	Semi standard non polar	33892256
Caryatin glucoside,3TMS,isomer #18	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(O)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4111.1	Semi standard non polar	33892256
Caryatin glucoside,3TMS,isomer #19	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(O)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4065.8	Semi standard non polar	33892256
Caryatin glucoside,3TMS,isomer #2	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(O)=C2)OC2=CC(O[Si](C)(C)C)=CC(OC)=C2C1=O	4017.2	Semi standard non polar	33892256
Caryatin glucoside,3TMS,isomer #20	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(O)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4074.5	Semi standard non polar	33892256
Caryatin glucoside,3TMS,isomer #3	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(O)=C2)OC2=CC(O[Si](C)(C)C)=CC(OC)=C2C1=O	4038.9	Semi standard non polar	33892256
Caryatin glucoside,3TMS,isomer #4	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C(O[Si](C)(C)C)=C2)OC2=CC(O[Si](C)(C)C)=CC(OC)=C2C1=O	4055.0	Semi standard non polar	33892256
Caryatin glucoside,3TMS,isomer #5	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(O)=C2)OC2=CC(O[Si](C)(C)C)=CC(OC)=C2C1=O	4018.0	Semi standard non polar	33892256
Caryatin glucoside,3TMS,isomer #6	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(O)=C2)OC2=CC(O[Si](C)(C)C)=CC(OC)=C2C1=O	4034.2	Semi standard non polar	33892256
Caryatin glucoside,3TMS,isomer #7	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(O[Si](C)(C)C)=C2)OC2=CC(O[Si](C)(C)C)=CC(OC)=C2C1=O	4073.0	Semi standard non polar	33892256
Caryatin glucoside,3TMS,isomer #8	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(O)=C2)OC2=CC(O[Si](C)(C)C)=CC(OC)=C2C1=O	4042.3	Semi standard non polar	33892256
Caryatin glucoside,3TMS,isomer #9	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(O[Si](C)(C)C)=C2)OC2=CC(O[Si](C)(C)C)=CC(OC)=C2C1=O	4082.0	Semi standard non polar	33892256
Caryatin glucoside,4TMS,isomer #1	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(O)=C2)OC2=CC(O[Si](C)(C)C)=CC(OC)=C2C1=O	3983.5	Semi standard non polar	33892256
Caryatin glucoside,4TMS,isomer #10	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)OC2=CC(O[Si](C)(C)C)=CC(OC)=C2C1=O	4045.5	Semi standard non polar	33892256
Caryatin glucoside,4TMS,isomer #11	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(O[Si](C)(C)C)=C2)OC2=CC(O)=CC(OC)=C2C1=O	3971.0	Semi standard non polar	33892256
Caryatin glucoside,4TMS,isomer #12	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4002.2	Semi standard non polar	33892256
Caryatin glucoside,4TMS,isomer #13	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)OC2=CC(O)=CC(OC)=C2C1=O	3977.0	Semi standard non polar	33892256
Caryatin glucoside,4TMS,isomer #14	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)OC2=CC(O)=CC(OC)=C2C1=O	3984.4	Semi standard non polar	33892256
Caryatin glucoside,4TMS,isomer #15	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(O)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4070.8	Semi standard non polar	33892256
Caryatin glucoside,4TMS,isomer #2	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(O)=C2)OC2=CC(O[Si](C)(C)C)=CC(OC)=C2C1=O	4020.3	Semi standard non polar	33892256
Caryatin glucoside,4TMS,isomer #3	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(O[Si](C)(C)C)=C2)OC2=CC(O[Si](C)(C)C)=CC(OC)=C2C1=O	4016.1	Semi standard non polar	33892256
Caryatin glucoside,4TMS,isomer #4	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(O)=C2)OC2=CC(O[Si](C)(C)C)=CC(OC)=C2C1=O	3988.4	Semi standard non polar	33892256
Caryatin glucoside,4TMS,isomer #5	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(O[Si](C)(C)C)=C2)OC2=CC(O[Si](C)(C)C)=CC(OC)=C2C1=O	4008.2	Semi standard non polar	33892256
Caryatin glucoside,4TMS,isomer #6	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)OC2=CC(O[Si](C)(C)C)=CC(OC)=C2C1=O	4009.6	Semi standard non polar	33892256
Caryatin glucoside,4TMS,isomer #7	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(O)=C2)OC2=CC(O[Si](C)(C)C)=CC(OC)=C2C1=O	3989.8	Semi standard non polar	33892256
Caryatin glucoside,4TMS,isomer #8	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(O[Si](C)(C)C)=C2)OC2=CC(O[Si](C)(C)C)=CC(OC)=C2C1=O	4032.6	Semi standard non polar	33892256
Caryatin glucoside,4TMS,isomer #9	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)OC2=CC(O[Si](C)(C)C)=CC(OC)=C2C1=O	4032.6	Semi standard non polar	33892256
Caryatin glucoside,5TMS,isomer #1	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(O)=C2)OC2=CC(O[Si](C)(C)C)=CC(OC)=C2C1=O	4006.8	Semi standard non polar	33892256
Caryatin glucoside,5TMS,isomer #2	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(O[Si](C)(C)C)=C2)OC2=CC(O[Si](C)(C)C)=CC(OC)=C2C1=O	4010.4	Semi standard non polar	33892256
Caryatin glucoside,5TMS,isomer #3	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)OC2=CC(O[Si](C)(C)C)=CC(OC)=C2C1=O	4023.4	Semi standard non polar	33892256
Caryatin glucoside,5TMS,isomer #4	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)OC2=CC(O[Si](C)(C)C)=CC(OC)=C2C1=O	4005.6	Semi standard non polar	33892256
Caryatin glucoside,5TMS,isomer #5	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)OC2=CC(O[Si](C)(C)C)=CC(OC)=C2C1=O	4024.0	Semi standard non polar	33892256
Caryatin glucoside,5TMS,isomer #6	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4012.0	Semi standard non polar	33892256
Caryatin glucoside,1TBDMS,isomer #1	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)=C2)OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(OC)=C2C1=O	4571.7	Semi standard non polar	33892256
Caryatin glucoside,1TBDMS,isomer #2	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O[Si](C)(C)C(C)(C)C)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4525.3	Semi standard non polar	33892256
Caryatin glucoside,1TBDMS,isomer #3	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C(O)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4525.2	Semi standard non polar	33892256
Caryatin glucoside,1TBDMS,isomer #4	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C(O)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4521.0	Semi standard non polar	33892256
Caryatin glucoside,1TBDMS,isomer #5	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(O)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4507.2	Semi standard non polar	33892256
Caryatin glucoside,1TBDMS,isomer #6	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(O)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4521.7	Semi standard non polar	33892256
Caryatin glucoside,2TBDMS,isomer #1	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C(O)=C2)OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(OC)=C2C1=O	4641.2	Semi standard non polar	33892256
Caryatin glucoside,2TBDMS,isomer #10	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C(O)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4613.1	Semi standard non polar	33892256
Caryatin glucoside,2TBDMS,isomer #11	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(O)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4585.1	Semi standard non polar	33892256
Caryatin glucoside,2TBDMS,isomer #12	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(O)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4616.0	Semi standard non polar	33892256
Caryatin glucoside,2TBDMS,isomer #13	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(O)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4582.7	Semi standard non polar	33892256
Caryatin glucoside,2TBDMS,isomer #14	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(O)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4593.8	Semi standard non polar	33892256
Caryatin glucoside,2TBDMS,isomer #15	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C(O)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4611.2	Semi standard non polar	33892256
Caryatin glucoside,2TBDMS,isomer #2	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C(O)=C2)OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(OC)=C2C1=O	4655.8	Semi standard non polar	33892256
Caryatin glucoside,2TBDMS,isomer #3	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(O)=C2)OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(OC)=C2C1=O	4648.7	Semi standard non polar	33892256
Caryatin glucoside,2TBDMS,isomer #4	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(O)=C2)OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(OC)=C2C1=O	4647.2	Semi standard non polar	33892256
Caryatin glucoside,2TBDMS,isomer #5	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O[Si](C)(C)C(C)(C)C)=C2)OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(OC)=C2C1=O	4711.9	Semi standard non polar	33892256
Caryatin glucoside,2TBDMS,isomer #6	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C(O[Si](C)(C)C(C)(C)C)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4600.2	Semi standard non polar	33892256
Caryatin glucoside,2TBDMS,isomer #7	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C(O[Si](C)(C)C(C)(C)C)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4602.4	Semi standard non polar	33892256
Caryatin glucoside,2TBDMS,isomer #8	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(O[Si](C)(C)C(C)(C)C)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4595.1	Semi standard non polar	33892256
Caryatin glucoside,2TBDMS,isomer #9	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4596.0	Semi standard non polar	33892256
Caryatin glucoside,3TBDMS,isomer #1	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C(O)=C2)OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(OC)=C2C1=O	4747.5	Semi standard non polar	33892256
Caryatin glucoside,3TBDMS,isomer #10	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(OC)=C2C1=O	4784.9	Semi standard non polar	33892256
Caryatin glucoside,3TBDMS,isomer #11	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C(O[Si](C)(C)C(C)(C)C)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4688.1	Semi standard non polar	33892256
Caryatin glucoside,3TBDMS,isomer #12	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(O[Si](C)(C)C(C)(C)C)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4665.7	Semi standard non polar	33892256
Caryatin glucoside,3TBDMS,isomer #13	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4684.8	Semi standard non polar	33892256
Caryatin glucoside,3TBDMS,isomer #14	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(O[Si](C)(C)C(C)(C)C)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4663.1	Semi standard non polar	33892256
Caryatin glucoside,3TBDMS,isomer #15	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4673.0	Semi standard non polar	33892256
Caryatin glucoside,3TBDMS,isomer #16	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4688.3	Semi standard non polar	33892256
Caryatin glucoside,3TBDMS,isomer #17	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(O)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4672.7	Semi standard non polar	33892256
Caryatin glucoside,3TBDMS,isomer #18	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(O)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4729.7	Semi standard non polar	33892256
Caryatin glucoside,3TBDMS,isomer #19	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C(O)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4683.2	Semi standard non polar	33892256
Caryatin glucoside,3TBDMS,isomer #2	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(O)=C2)OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(OC)=C2C1=O	4729.6	Semi standard non polar	33892256
Caryatin glucoside,3TBDMS,isomer #20	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C(O)=C2)OC2=CC(O)=CC(OC)=C2C1=O	4676.3	Semi standard non polar	33892256
Caryatin glucoside,3TBDMS,isomer #3	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(O)=C2)OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(OC)=C2C1=O	4744.9	Semi standard non polar	33892256
Caryatin glucoside,3TBDMS,isomer #4	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C(O[Si](C)(C)C(C)(C)C)=C2)OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(OC)=C2C1=O	4781.8	Semi standard non polar	33892256
Caryatin glucoside,3TBDMS,isomer #5	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(O)=C2)OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(OC)=C2C1=O	4726.9	Semi standard non polar	33892256
Caryatin glucoside,3TBDMS,isomer #6	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(O)=C2)OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(OC)=C2C1=O	4742.8	Semi standard non polar	33892256
Caryatin glucoside,3TBDMS,isomer #7	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C(O[Si](C)(C)C(C)(C)C)=C2)OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(OC)=C2C1=O	4792.1	Semi standard non polar	33892256
Caryatin glucoside,3TBDMS,isomer #8	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C(O)=C2)OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(OC)=C2C1=O	4754.5	Semi standard non polar	33892256
Caryatin glucoside,3TBDMS,isomer #9	COC1=C(C2=CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(O[Si](C)(C)C(C)(C)C)=C2)OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(OC)=C2C1=O	4784.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Caryatin glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-059i-8400900000-a7d1381457dc463a4f23	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Caryatin glucoside GC-MS (2 TMS) - 70eV, Positive	splash10-000i-4751019000-55247bb2ffbf9dd21fd7	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caryatin glucoside 10V, Positive-QTOF	splash10-0a70-0209660000-19a0519aeafd588b99fd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caryatin glucoside 20V, Positive-QTOF	splash10-004j-0319200000-cfc66f97a4da136b2895	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caryatin glucoside 40V, Positive-QTOF	splash10-0a6r-3913300000-a32619b2f3cee208b40a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caryatin glucoside 10V, Negative-QTOF	splash10-0a4i-1304390000-c3c4fdb23a3e03e276c2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caryatin glucoside 20V, Negative-QTOF	splash10-03fu-6907710000-fee659fd96820e8774e3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caryatin glucoside 40V, Negative-QTOF	splash10-0006-9618100000-1a413e0e9a202e17cb60	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caryatin glucoside 10V, Negative-QTOF	splash10-0a4i-0000090000-da60b81645d66c2d4d89	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caryatin glucoside 20V, Negative-QTOF	splash10-0a4i-0300090000-854df48768dffc764d1a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caryatin glucoside 40V, Negative-QTOF	splash10-0gb9-2910110000-c02742c50f051b312186	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caryatin glucoside 10V, Positive-QTOF	splash10-0a4i-0000090000-78b74d2d4ab61ae401a7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caryatin glucoside 20V, Positive-QTOF	splash10-0a4i-0000090000-63793a5f210da4e8a727	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caryatin glucoside 40V, Positive-QTOF	splash10-014i-1900020000-2828c340e5ee72c011c0	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

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

FDB016374

KNApSAcK ID

Not Available

Chemspider ID

30777185

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752175

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 Caryatin glucoside (HMDB0037352)

MOL for HMDB0037352 (Caryatin glucoside)

3D MOL for HMDB0037352 (Caryatin glucoside)

3D SDF for HMDB0037352 (Caryatin glucoside)

3D-SDF for HMDB0037352 (Caryatin glucoside)

PDB for HMDB0037352 (Caryatin glucoside)

3D PDB for HMDB0037352 (Caryatin glucoside)

SMILES for HMDB0037352 (Caryatin glucoside)

INCHI for HMDB0037352 (Caryatin glucoside)

Structure for HMDB0037352 (Caryatin glucoside)

3D Structure for HMDB0037352 (Caryatin glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra