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

2012-09-12 00:03:02 UTC

Update Date

2022-03-07 02:55:53 UTC

HMDB ID

HMDB0038714

Secondary Accession Numbers

HMDB38714

Metabolite Identification

Common Name

Kelampayoside A

Description

Kelampayoside A belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on Kelampayoside A.

Structure

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


  Mrv1652309272007332D          

 33 35  0  0  0  0            999 V2000
 2503.7624 2502.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2504.4764 2501.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7624 2500.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2504.4764 2500.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3323 2503.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0463 2503.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.9041 2500.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.4782 2498.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.7642 2498.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2567 2496.6580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2496.2375 2496.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.5234 2497.3330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.1643 2496.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3343 2499.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3343 2498.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.9041 2497.2799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3329 2502.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.6185 2501.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.6185 2500.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3329 2500.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0474 2500.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0474 2501.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.9056 2499.7533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.1911 2499.3408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.1911 2498.5157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2500.9056 2498.1033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.6201 2498.5157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.6201 2499.3408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2497.3788 2498.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7113 2498.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.9663 2497.3292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2497.7913 2497.3292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2498.0462 2498.1138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 17  5  1  0  0  0  0
 19  7  1  0  0  0  0
 21  3  1  0  0  0  0
  1 22  1  0  0  0  0
 23 28  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 30  1  0  0  0  0
 29 33  1  0  0  0  0
 28 14  1  6  0  0  0
 27 15  1  1  0  0  0
 26 16  1  6  0  0  0
 25  8  1  1  0  0  0
 23  7  1  1  0  0  0
 31 13  1  6  0  0  0
 31 11  1  0  0  0  0
 32 10  1  6  0  0  0
 33  9  1  1  0  0  0
M  END

HMDB0038714
     RDKit          3D
Kelampayoside A
 63 65  0  0  0  0  0  0  0  0999 V2000
   -2.7368   -1.7518    2.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9437   -1.1374    2.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0069   -0.3732    0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8819   -0.2188    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333    0.5329   -1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8317    0.6974   -1.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    0.1994   -1.6720 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3767    1.2695   -1.6042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002    0.7310   -1.1215 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4317    1.9076   -0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6670    1.7175   -0.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372    1.0419    0.8920 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4465    1.8325    1.9083 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7164    0.9276    2.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8788   -0.4263    2.3331 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7985   -1.2745    2.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1314   -1.1402    2.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041   -2.2987    1.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603   -0.0736    0.8378 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5049   -1.1425    0.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272   -0.0855   -2.2837 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2113   -1.4577   -1.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277   -0.0524   -3.4530 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9723    1.2164   -3.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863   -0.6001   -2.9158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0498   -1.9285   -2.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353    1.1524   -1.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2459    1.0124   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4221    1.6282   -0.9775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4909    2.4109   -2.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1852    0.2529    0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2951    0.0903    1.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1689   -1.0022    1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999   -1.0209    2.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4695   -2.5048    1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7942   -2.2701    3.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726   -0.7284    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4599   -0.4050   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019    0.1065   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5482    2.5190   -1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136    2.5596   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370    0.6445    1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6153    1.2934    3.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    0.9969    3.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9553   -2.0777    1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670   -1.5356    3.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0474   -0.5478    2.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8517   -2.1896    1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776    0.3199    0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080   -1.1260   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0685    0.3254   -2.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476   -1.5281   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -0.7795   -4.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    1.5336   -3.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -0.4657   -3.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675   -2.4581   -2.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530    1.7335   -2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8807    3.3347   -2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0915    1.8686   -3.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5366    2.6831   -2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8429   -0.8081    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7121   -1.2000    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5881   -1.9307    0.8427 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
  9 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  5 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 31 32  1  0
 32 33  1  0
 31  3  1  0
 25  7  1  0
 19 12  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  7 38  1  1
  9 39  1  1
 10 40  1  0
 10 41  1  0
 12 42  1  1
 14 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  6
 20 50  1  0
 21 51  1  6
 22 52  1  0
 23 53  1  6
 24 54  1  0
 25 55  1  6
 26 56  1  0
 27 57  1  0
 30 58  1  0
 30 59  1  0
 30 60  1  0
 33 61  1  0
 33 62  1  0
 33 63  1  0
M  END


  Mrv1652309272007332D          

 33 35  0  0  0  0            999 V2000
 2503.7624 2502.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2504.4764 2501.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7624 2500.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2504.4764 2500.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3323 2503.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0463 2503.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.9041 2500.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.4782 2498.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.7642 2498.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2567 2496.6580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2496.2375 2496.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.5234 2497.3330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.1643 2496.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3343 2499.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3343 2498.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.9041 2497.2799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3329 2502.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.6185 2501.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.6185 2500.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3329 2500.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0474 2500.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0474 2501.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.9056 2499.7533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.1911 2499.3408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.1911 2498.5157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2500.9056 2498.1033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.6201 2498.5157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.6201 2499.3408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2497.3788 2498.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7113 2498.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.9663 2497.3292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2497.7913 2497.3292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2498.0462 2498.1138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 17  5  1  0  0  0  0
 19  7  1  0  0  0  0
 21  3  1  0  0  0  0
  1 22  1  0  0  0  0
 23 28  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 30  1  0  0  0  0
 29 33  1  0  0  0  0
 28 14  1  6  0  0  0
 27 15  1  1  0  0  0
 26 16  1  6  0  0  0
 25  8  1  1  0  0  0
 23  7  1  1  0  0  0
 31 13  1  6  0  0  0
 31 11  1  0  0  0  0
 32 10  1  6  0  0  0
 33  9  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0038714

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O13/c1-27-10-4-9(5-11(28-2)16(10)29-3)32-18-15(24)14(23)13(22)12(33-18)6-30-19-17(25)20(26,7-21)8-31-19/h4-5,12-15,17-19,21-26H,6-8H2,1-3H3/t12-,13-,14+,15-,17+,18-,19-,20-/m1/s1

> <INCHI_KEY>
CKGKQISENBKOCA-FHXQZXMCSA-N

> <FORMULA>
C20H30O13

> <MOLECULAR_WEIGHT>
478.447

> <EXACT_MASS>
478.168641026

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
46.612319676765516

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-2.3479004560000005

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.311723442969438

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.701739641197952

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790163389214

> <JCHEM_POLAR_SURFACE_AREA>
185.98999999999998

> <JCHEM_REFRACTIVITY>
106.24309999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6S)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038714
     RDKit          3D
Kelampayoside A
 63 65  0  0  0  0  0  0  0  0999 V2000
   -2.7368   -1.7518    2.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9437   -1.1374    2.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0069   -0.3732    0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8819   -0.2188    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333    0.5329   -1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8317    0.6974   -1.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    0.1994   -1.6720 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3767    1.2695   -1.6042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002    0.7310   -1.1215 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4317    1.9076   -0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6670    1.7175   -0.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372    1.0419    0.8920 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4465    1.8325    1.9083 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7164    0.9276    2.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8788   -0.4263    2.3331 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7985   -1.2745    2.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1314   -1.1402    2.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041   -2.2987    1.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603   -0.0736    0.8378 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5049   -1.1425    0.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272   -0.0855   -2.2837 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2113   -1.4577   -1.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277   -0.0524   -3.4530 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9723    1.2164   -3.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863   -0.6001   -2.9158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0498   -1.9285   -2.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353    1.1524   -1.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2459    1.0124   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4221    1.6282   -0.9775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4909    2.4109   -2.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1852    0.2529    0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2951    0.0903    1.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1689   -1.0022    1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999   -1.0209    2.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4695   -2.5048    1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7942   -2.2701    3.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726   -0.7284    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4599   -0.4050   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019    0.1065   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5482    2.5190   -1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136    2.5596   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370    0.6445    1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6153    1.2934    3.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    0.9969    3.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9553   -2.0777    1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670   -1.5356    3.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0474   -0.5478    2.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8517   -2.1896    1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776    0.3199    0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080   -1.1260   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0685    0.3254   -2.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476   -1.5281   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -0.7795   -4.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    1.5336   -3.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -0.4657   -3.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675   -2.4581   -2.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530    1.7335   -2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8807    3.3347   -2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0915    1.8686   -3.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5366    2.6831   -2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8429   -0.8081    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7121   -1.2000    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5881   -1.9307    0.8427 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
  9 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  5 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 31 32  1  0
 32 33  1  0
 31  3  1  0
 25  7  1  0
 19 12  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  7 38  1  1
  9 39  1  1
 10 40  1  0
 10 41  1  0
 12 42  1  1
 14 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  6
 20 50  1  0
 21 51  1  6
 22 52  1  0
 23 53  1  6
 24 54  1  0
 25 55  1  6
 26 56  1  0
 27 57  1  0
 30 58  1  0
 30 59  1  0
 30 60  1  0
 33 61  1  0
 33 62  1  0
 33 63  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  O   UNK     0    4673.6904670.824   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    4675.0234670.052   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    4673.6904667.745   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    4675.0234668.513   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    4671.0204672.363   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    4672.3534673.130   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    4668.3544667.745   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    4665.6934663.128   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0    4664.3604663.896   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    4663.4134660.428   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    4659.6434660.917   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    4658.3104661.688   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    4661.3734660.203   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    4671.0244666.206   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    4671.0244663.128   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    4668.3544661.589   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0    4671.0214670.823   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    4669.6884670.053   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    4669.6884668.513   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    4671.0214667.743   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    4672.3554668.513   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    4672.3554670.053   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    4668.3574666.206   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0    4667.0234665.436   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0    4667.0234663.896   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    4668.3574663.126   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    4669.6914663.896   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    4669.6914665.436   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0    4661.7744664.051   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0    4660.5284663.146   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    4661.0044661.681   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    4662.5444661.681   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    4663.0204663.146   0.000  0.00  0.00           C+0
CONECT    1    2   22                                                       
CONECT    2    1                                                            
CONECT    3    4   21                                                       
CONECT    4    3                                                            
CONECT    5    6   17                                                       
CONECT    6    5                                                            
CONECT    7   19   23                                                       
CONECT    8    9   25                                                       
CONECT    9    8   33                                                       
CONECT   10   32                                                            
CONECT   11   12   31                                                       
CONECT   12   11                                                            
CONECT   13   31                                                            
CONECT   14   28                                                            
CONECT   15   27                                                            
CONECT   16   26                                                            
CONECT   17   18   22    5                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20    7                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22    3                                                  
CONECT   22   21   17    1                                                  
CONECT   23   28   24    7                                                  
CONECT   24   23   25                                                       
CONECT   25   26   24    8                                                  
CONECT   26   25   27   16                                                  
CONECT   27   26   28   15                                                  
CONECT   28   23   27   14                                                  
CONECT   29   30   33                                                       
CONECT   30   31   29                                                       
CONECT   31   30   32   13   11                                             
CONECT   32   31   33   10                                                  
CONECT   33   32   29    9                                                  
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

COMPND    HMDB0038714
HETATM    1  C1  UNL     1      -2.737  -1.752   2.412  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.944  -1.137   2.059  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.007  -0.373   0.912  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.882  -0.219   0.118  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.933   0.533  -1.015  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.832   0.697  -1.813  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.550   0.199  -1.672  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.377   1.269  -1.604  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.600   0.731  -1.121  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.432   1.908  -0.764  1.00  0.00           C  
HETATM   11  O4  UNL     1       3.667   1.718  -0.259  1.00  0.00           O  
HETATM   12  C8  UNL     1       3.837   1.042   0.892  1.00  0.00           C  
HETATM   13  O5  UNL     1       4.446   1.833   1.908  1.00  0.00           O  
HETATM   14  C9  UNL     1       4.716   0.928   2.936  1.00  0.00           C  
HETATM   15  C10 UNL     1       4.879  -0.426   2.333  1.00  0.00           C  
HETATM   16  O6  UNL     1       3.798  -1.274   2.566  1.00  0.00           O  
HETATM   17  C11 UNL     1       6.131  -1.140   2.716  1.00  0.00           C  
HETATM   18  O7  UNL     1       6.204  -2.299   1.910  1.00  0.00           O  
HETATM   19  C12 UNL     1       4.860  -0.074   0.838  1.00  0.00           C  
HETATM   20  O8  UNL     1       4.505  -1.143   0.065  1.00  0.00           O  
HETATM   21  C13 UNL     1       2.127  -0.086  -2.284  1.00  0.00           C  
HETATM   22  O9  UNL     1       2.211  -1.458  -1.969  1.00  0.00           O  
HETATM   23  C14 UNL     1       1.128  -0.052  -3.453  1.00  0.00           C  
HETATM   24  O10 UNL     1       0.972   1.216  -3.965  1.00  0.00           O  
HETATM   25  C15 UNL     1      -0.186  -0.600  -2.916  1.00  0.00           C  
HETATM   26  O11 UNL     1      -0.050  -1.928  -2.519  1.00  0.00           O  
HETATM   27  C16 UNL     1      -4.135   1.152  -1.376  1.00  0.00           C  
HETATM   28  C17 UNL     1      -5.246   1.012  -0.611  1.00  0.00           C  
HETATM   29  O12 UNL     1      -6.422   1.628  -0.977  1.00  0.00           O  
HETATM   30  C18 UNL     1      -6.491   2.411  -2.152  1.00  0.00           C  
HETATM   31  C19 UNL     1      -5.185   0.253   0.530  1.00  0.00           C  
HETATM   32  O13 UNL     1      -6.295   0.090   1.328  1.00  0.00           O  
HETATM   33  C20 UNL     1      -7.169  -1.002   1.073  1.00  0.00           C  
HETATM   34  H1  UNL     1      -1.900  -1.021   2.474  1.00  0.00           H  
HETATM   35  H2  UNL     1      -2.470  -2.505   1.655  1.00  0.00           H  
HETATM   36  H3  UNL     1      -2.794  -2.270   3.393  1.00  0.00           H  
HETATM   37  H4  UNL     1      -1.973  -0.728   0.457  1.00  0.00           H  
HETATM   38  H5  UNL     1      -0.460  -0.405  -0.759  1.00  0.00           H  
HETATM   39  H6  UNL     1       1.302   0.106  -0.255  1.00  0.00           H  
HETATM   40  H7  UNL     1       2.548   2.519  -1.709  1.00  0.00           H  
HETATM   41  H8  UNL     1       1.814   2.560  -0.103  1.00  0.00           H  
HETATM   42  H9  UNL     1       2.937   0.644   1.381  1.00  0.00           H  
HETATM   43  H10 UNL     1       5.615   1.293   3.473  1.00  0.00           H  
HETATM   44  H11 UNL     1       3.833   0.997   3.633  1.00  0.00           H  
HETATM   45  H12 UNL     1       3.955  -2.078   1.979  1.00  0.00           H  
HETATM   46  H13 UNL     1       5.967  -1.536   3.752  1.00  0.00           H  
HETATM   47  H14 UNL     1       7.047  -0.548   2.642  1.00  0.00           H  
HETATM   48  H15 UNL     1       6.852  -2.190   1.183  1.00  0.00           H  
HETATM   49  H16 UNL     1       5.878   0.320   0.614  1.00  0.00           H  
HETATM   50  H17 UNL     1       5.108  -1.126  -0.745  1.00  0.00           H  
HETATM   51  H18 UNL     1       3.068   0.325  -2.675  1.00  0.00           H  
HETATM   52  H19 UNL     1       1.948  -1.528  -1.006  1.00  0.00           H  
HETATM   53  H20 UNL     1       1.506  -0.779  -4.193  1.00  0.00           H  
HETATM   54  H21 UNL     1       0.026   1.534  -3.975  1.00  0.00           H  
HETATM   55  H22 UNL     1      -0.964  -0.466  -3.667  1.00  0.00           H  
HETATM   56  H23 UNL     1      -0.867  -2.458  -2.583  1.00  0.00           H  
HETATM   57  H24 UNL     1      -4.153   1.733  -2.262  1.00  0.00           H  
HETATM   58  H25 UNL     1      -5.881   3.335  -2.058  1.00  0.00           H  
HETATM   59  H26 UNL     1      -6.092   1.869  -3.033  1.00  0.00           H  
HETATM   60  H27 UNL     1      -7.537   2.683  -2.358  1.00  0.00           H  
HETATM   61  H28 UNL     1      -7.843  -0.808   0.227  1.00  0.00           H  
HETATM   62  H29 UNL     1      -7.712  -1.200   2.028  1.00  0.00           H  
HETATM   63  H30 UNL     1      -6.588  -1.931   0.843  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4   31
CONECT    4    5   37
CONECT    5    6   27   27
CONECT    6    7
CONECT    7    8   25   38
CONECT    8    9
CONECT    9   10   21   39
CONECT   10   11   40   41
CONECT   11   12
CONECT   12   13   19   42
CONECT   13   14
CONECT   14   15   43   44
CONECT   15   16   17   19
CONECT   16   45
CONECT   17   18   46   47
CONECT   18   48
CONECT   19   20   49
CONECT   20   50
CONECT   21   22   23   51
CONECT   22   52
CONECT   23   24   25   53
CONECT   24   54
CONECT   25   26   55
CONECT   26   56
CONECT   27   28   57
CONECT   28   29   31   31
CONECT   29   30
CONECT   30   58   59   60
CONECT   31   32
CONECT   32   33
CONECT   33   61   62   63
END

HMDB0038714
     RDKit          3D
Kelampayoside A
 63 65  0  0  0  0  0  0  0  0999 V2000
   -2.7368   -1.7518    2.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9437   -1.1374    2.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0069   -0.3732    0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8819   -0.2188    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333    0.5329   -1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8317    0.6974   -1.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    0.1994   -1.6720 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3767    1.2695   -1.6042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002    0.7310   -1.1215 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4317    1.9076   -0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6670    1.7175   -0.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372    1.0419    0.8920 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4465    1.8325    1.9083 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7164    0.9276    2.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8788   -0.4263    2.3331 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7985   -1.2745    2.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1314   -1.1402    2.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041   -2.2987    1.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603   -0.0736    0.8378 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5049   -1.1425    0.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272   -0.0855   -2.2837 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2113   -1.4577   -1.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277   -0.0524   -3.4530 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9723    1.2164   -3.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863   -0.6001   -2.9158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0498   -1.9285   -2.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353    1.1524   -1.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2459    1.0124   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4221    1.6282   -0.9775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4909    2.4109   -2.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1852    0.2529    0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2951    0.0903    1.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1689   -1.0022    1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999   -1.0209    2.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4695   -2.5048    1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7942   -2.2701    3.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726   -0.7284    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4599   -0.4050   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019    0.1065   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5482    2.5190   -1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136    2.5596   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370    0.6445    1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6153    1.2934    3.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    0.9969    3.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9553   -2.0777    1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670   -1.5356    3.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0474   -0.5478    2.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8517   -2.1896    1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776    0.3199    0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080   -1.1260   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0685    0.3254   -2.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476   -1.5281   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -0.7795   -4.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    1.5336   -3.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -0.4657   -3.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675   -2.4581   -2.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530    1.7335   -2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8807    3.3347   -2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0915    1.8686   -3.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5366    2.6831   -2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8429   -0.8081    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7121   -1.2000    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5881   -1.9307    0.8427 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
  9 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  5 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 31 32  1  0
 32 33  1  0
 31  3  1  0
 25  7  1  0
 19 12  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  7 38  1  1
  9 39  1  1
 10 40  1  0
 10 41  1  0
 12 42  1  1
 14 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  6
 20 50  1  0
 21 51  1  6
 22 52  1  0
 23 53  1  6
 24 54  1  0
 25 55  1  6
 26 56  1  0
 27 57  1  0
 30 58  1  0
 30 59  1  0
 30 60  1  0
 33 61  1  0
 33 62  1  0
 33 63  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Kelampayoside a	MeSH
3,4,5-Trimethoxyphenyl 6-O-D-apio-beta-D-furanosyl-beta-D-glucopyranoside	PhytoBank
3,4,5-Trimethoxyphenyl 6-O-D-apio-β-D-furanosyl-β-D-glucopyranoside	PhytoBank
3,4,5-Trimethoxyphenol 1-O-beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranoside	PhytoBank
3,4,5-Trimethoxyphenol 1-O-β-D-apiofuranosyl-(1→6)-β-D-glucopyranoside	PhytoBank
3,4,5-Trimethoxyphenol 1-O-beta-D-apiofuranosyl-(1→6)-beta-D-glucopyranoside	PhytoBank

Chemical Formula

C₂₀H₃₀O₁₃

Average Molecular Weight

478.447

Monoisotopic Molecular Weight

478.168641026

IUPAC Name

(2R,3S,4S,5R,6S)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol

Traditional Name

(2R,3S,4S,5R,6S)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol

CAS Registry Number

87562-76-3

SMILES

COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC

InChI Identifier

InChI=1S/C20H30O13/c1-27-10-4-9(5-11(28-2)16(10)29-3)32-18-15(24)14(23)13(22)12(33-18)6-30-19-17(25)20(26,7-21)8-31-19/h4-5,12-15,17-19,21-26H,6-8H2,1-3H3/t12-,13-,14+,15-,17+,18-,19-,20-/m1/s1

InChI Key

CKGKQISENBKOCA-FHXQZXMCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Disaccharide
O-glycosyl compound
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Oxane
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Polyol
Ether
Organoheterocyclic compound
Acetal
Oxacycle
Hydrocarbon derivative
Alcohol
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

glycoside (CHEBI:68963 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038714)
Cytoplasm (HMDB: HMDB0038714)

Chinese cinnamon (FooDB: FOOD00050)

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	132 - 134 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	137000 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	10.9 g/L	ALOGPS
logP	-0.99	ALOGPS
logP	-2.3	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	11.7	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	185.99 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	106.24 m³·mol⁻¹	ChemAxon
Polarizability	46.61 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
DeepCCS	[M+H]+	200.224	30932474
DeepCCS	[M-H]-	198.399	30932474
DeepCCS	[M-2H]-	231.642	30932474
DeepCCS	[M+Na]+	205.83	30932474
AllCCS	[M+H]+	208.3	32859911
AllCCS	[M+H-H2O]+	206.4	32859911
AllCCS	[M+NH4]+	210.1	32859911
AllCCS	[M+Na]+	210.6	32859911
AllCCS	[M-H]-	205.1	32859911
AllCCS	[M+Na-2H]-	206.3	32859911
AllCCS	[M+HCOO]-	207.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kelampayoside A	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC	3958.2	Standard polar	33892256
Kelampayoside A	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC	3801.9	Standard non polar	33892256
Kelampayoside A	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC	3716.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kelampayoside A,1TMS,isomer #1	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC	3613.9	Semi standard non polar	33892256
Kelampayoside A,1TMS,isomer #2	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC	3577.6	Semi standard non polar	33892256
Kelampayoside A,1TMS,isomer #3	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC	3604.8	Semi standard non polar	33892256
Kelampayoside A,1TMS,isomer #4	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1OC	3578.9	Semi standard non polar	33892256
Kelampayoside A,1TMS,isomer #5	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1OC	3549.1	Semi standard non polar	33892256
Kelampayoside A,1TMS,isomer #6	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC	3559.6	Semi standard non polar	33892256
Kelampayoside A,2TMS,isomer #1	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC	3528.7	Semi standard non polar	33892256
Kelampayoside A,2TMS,isomer #10	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1OC	3532.1	Semi standard non polar	33892256
Kelampayoside A,2TMS,isomer #11	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1OC	3504.5	Semi standard non polar	33892256
Kelampayoside A,2TMS,isomer #12	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC	3521.1	Semi standard non polar	33892256
Kelampayoside A,2TMS,isomer #13	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1OC	3497.4	Semi standard non polar	33892256
Kelampayoside A,2TMS,isomer #14	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC	3503.0	Semi standard non polar	33892256
Kelampayoside A,2TMS,isomer #15	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC	3490.0	Semi standard non polar	33892256
Kelampayoside A,2TMS,isomer #2	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC	3556.2	Semi standard non polar	33892256
Kelampayoside A,2TMS,isomer #3	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1OC	3548.2	Semi standard non polar	33892256
Kelampayoside A,2TMS,isomer #4	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1OC	3528.3	Semi standard non polar	33892256
Kelampayoside A,2TMS,isomer #5	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC	3533.6	Semi standard non polar	33892256
Kelampayoside A,2TMS,isomer #6	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC	3510.5	Semi standard non polar	33892256
Kelampayoside A,2TMS,isomer #7	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1OC	3502.9	Semi standard non polar	33892256
Kelampayoside A,2TMS,isomer #8	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1OC	3486.1	Semi standard non polar	33892256
Kelampayoside A,2TMS,isomer #9	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC	3496.5	Semi standard non polar	33892256
Kelampayoside A,3TMS,isomer #1	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC	3496.8	Semi standard non polar	33892256
Kelampayoside A,3TMS,isomer #10	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC	3475.5	Semi standard non polar	33892256
Kelampayoside A,3TMS,isomer #11	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1OC	3448.6	Semi standard non polar	33892256
Kelampayoside A,3TMS,isomer #12	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1OC	3428.6	Semi standard non polar	33892256
Kelampayoside A,3TMS,isomer #13	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC	3453.1	Semi standard non polar	33892256
Kelampayoside A,3TMS,isomer #14	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1OC	3435.4	Semi standard non polar	33892256
Kelampayoside A,3TMS,isomer #15	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC	3452.5	Semi standard non polar	33892256
Kelampayoside A,3TMS,isomer #16	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC	3436.6	Semi standard non polar	33892256
Kelampayoside A,3TMS,isomer #17	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1OC	3437.2	Semi standard non polar	33892256
Kelampayoside A,3TMS,isomer #18	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC	3450.2	Semi standard non polar	33892256
Kelampayoside A,3TMS,isomer #19	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC	3437.5	Semi standard non polar	33892256
Kelampayoside A,3TMS,isomer #2	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1OC	3483.8	Semi standard non polar	33892256
Kelampayoside A,3TMS,isomer #20	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC	3464.6	Semi standard non polar	33892256
Kelampayoside A,3TMS,isomer #3	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1OC	3460.1	Semi standard non polar	33892256
Kelampayoside A,3TMS,isomer #4	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC	3478.9	Semi standard non polar	33892256
Kelampayoside A,3TMS,isomer #5	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1OC	3496.0	Semi standard non polar	33892256
Kelampayoside A,3TMS,isomer #6	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1OC	3474.0	Semi standard non polar	33892256
Kelampayoside A,3TMS,isomer #7	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC	3493.8	Semi standard non polar	33892256
Kelampayoside A,3TMS,isomer #8	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1OC	3480.0	Semi standard non polar	33892256
Kelampayoside A,3TMS,isomer #9	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC	3494.9	Semi standard non polar	33892256
Kelampayoside A,4TMS,isomer #1	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1OC	3449.2	Semi standard non polar	33892256
Kelampayoside A,4TMS,isomer #10	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC	3471.8	Semi standard non polar	33892256
Kelampayoside A,4TMS,isomer #11	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1OC	3385.4	Semi standard non polar	33892256
Kelampayoside A,4TMS,isomer #12	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC	3400.6	Semi standard non polar	33892256
Kelampayoside A,4TMS,isomer #13	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC	3388.8	Semi standard non polar	33892256
Kelampayoside A,4TMS,isomer #14	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC	3419.1	Semi standard non polar	33892256
Kelampayoside A,4TMS,isomer #15	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC	3409.0	Semi standard non polar	33892256
Kelampayoside A,4TMS,isomer #2	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1OC	3427.0	Semi standard non polar	33892256
Kelampayoside A,4TMS,isomer #3	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC	3451.5	Semi standard non polar	33892256
Kelampayoside A,4TMS,isomer #4	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1OC	3426.4	Semi standard non polar	33892256
Kelampayoside A,4TMS,isomer #5	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC	3441.9	Semi standard non polar	33892256
Kelampayoside A,4TMS,isomer #6	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC	3426.0	Semi standard non polar	33892256
Kelampayoside A,4TMS,isomer #7	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1OC	3443.1	Semi standard non polar	33892256
Kelampayoside A,4TMS,isomer #8	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC	3460.2	Semi standard non polar	33892256
Kelampayoside A,4TMS,isomer #9	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC	3442.5	Semi standard non polar	33892256
Kelampayoside A,5TMS,isomer #1	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1OC	3412.8	Semi standard non polar	33892256
Kelampayoside A,5TMS,isomer #2	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC	3420.5	Semi standard non polar	33892256
Kelampayoside A,5TMS,isomer #3	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC	3414.4	Semi standard non polar	33892256
Kelampayoside A,5TMS,isomer #4	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC	3408.1	Semi standard non polar	33892256
Kelampayoside A,5TMS,isomer #5	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC	3428.8	Semi standard non polar	33892256
Kelampayoside A,5TMS,isomer #6	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC	3370.8	Semi standard non polar	33892256
Kelampayoside A,1TBDMS,isomer #1	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC	3843.7	Semi standard non polar	33892256
Kelampayoside A,1TBDMS,isomer #2	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC	3805.3	Semi standard non polar	33892256
Kelampayoside A,1TBDMS,isomer #3	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC	3819.2	Semi standard non polar	33892256
Kelampayoside A,1TBDMS,isomer #4	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1OC	3797.1	Semi standard non polar	33892256
Kelampayoside A,1TBDMS,isomer #5	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1OC	3776.9	Semi standard non polar	33892256
Kelampayoside A,1TBDMS,isomer #6	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	3785.4	Semi standard non polar	33892256
Kelampayoside A,2TBDMS,isomer #1	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC	4004.4	Semi standard non polar	33892256
Kelampayoside A,2TBDMS,isomer #10	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1OC	3972.6	Semi standard non polar	33892256
Kelampayoside A,2TBDMS,isomer #11	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1OC	3951.9	Semi standard non polar	33892256
Kelampayoside A,2TBDMS,isomer #12	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	3966.6	Semi standard non polar	33892256
Kelampayoside A,2TBDMS,isomer #13	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1OC	3937.5	Semi standard non polar	33892256
Kelampayoside A,2TBDMS,isomer #14	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	3933.3	Semi standard non polar	33892256
Kelampayoside A,2TBDMS,isomer #15	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	3932.2	Semi standard non polar	33892256
Kelampayoside A,2TBDMS,isomer #2	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC	4020.5	Semi standard non polar	33892256
Kelampayoside A,2TBDMS,isomer #3	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1OC	4003.5	Semi standard non polar	33892256
Kelampayoside A,2TBDMS,isomer #4	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1OC	3993.0	Semi standard non polar	33892256
Kelampayoside A,2TBDMS,isomer #5	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	4002.0	Semi standard non polar	33892256
Kelampayoside A,2TBDMS,isomer #6	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC	3979.7	Semi standard non polar	33892256
Kelampayoside A,2TBDMS,isomer #7	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1OC	3949.2	Semi standard non polar	33892256
Kelampayoside A,2TBDMS,isomer #8	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1OC	3939.8	Semi standard non polar	33892256
Kelampayoside A,2TBDMS,isomer #9	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	3953.4	Semi standard non polar	33892256
Kelampayoside A,3TBDMS,isomer #1	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC	4177.4	Semi standard non polar	33892256
Kelampayoside A,3TBDMS,isomer #10	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	4142.1	Semi standard non polar	33892256
Kelampayoside A,3TBDMS,isomer #11	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1OC	4126.2	Semi standard non polar	33892256
Kelampayoside A,3TBDMS,isomer #12	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1OC	4108.1	Semi standard non polar	33892256
Kelampayoside A,3TBDMS,isomer #13	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	4129.7	Semi standard non polar	33892256
Kelampayoside A,3TBDMS,isomer #14	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1OC	4100.5	Semi standard non polar	33892256
Kelampayoside A,3TBDMS,isomer #15	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	4108.7	Semi standard non polar	33892256
Kelampayoside A,3TBDMS,isomer #16	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	4101.5	Semi standard non polar	33892256
Kelampayoside A,3TBDMS,isomer #17	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O[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]2O)=CC(OC)=C1OC	4106.8	Semi standard non polar	33892256
Kelampayoside A,3TBDMS,isomer #18	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	4115.5	Semi standard non polar	33892256
Kelampayoside A,3TBDMS,isomer #19	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	4098.1	Semi standard non polar	33892256
Kelampayoside A,3TBDMS,isomer #2	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1OC	4157.8	Semi standard non polar	33892256
Kelampayoside A,3TBDMS,isomer #20	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	4090.7	Semi standard non polar	33892256
Kelampayoside A,3TBDMS,isomer #3	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1OC	4144.9	Semi standard non polar	33892256
Kelampayoside A,3TBDMS,isomer #4	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	4160.0	Semi standard non polar	33892256
Kelampayoside A,3TBDMS,isomer #5	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1OC	4169.0	Semi standard non polar	33892256
Kelampayoside A,3TBDMS,isomer #6	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1OC	4150.2	Semi standard non polar	33892256
Kelampayoside A,3TBDMS,isomer #7	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	4161.8	Semi standard non polar	33892256
Kelampayoside A,3TBDMS,isomer #8	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1OC	4142.9	Semi standard non polar	33892256
Kelampayoside A,3TBDMS,isomer #9	COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	4149.7	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 - Kelampayoside A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kelampayoside A GC-MS (TBDMS_3_19) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kelampayoside A GC-MS ("Kelampayoside A,3TBDMS,#19" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Kelampayoside A 10V, Positive-QTOF	splash10-002r-0902500000-91dcb6e561321bab0bf6	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kelampayoside A 20V, Positive-QTOF	splash10-00kr-0900000000-6edfa3f959de4d1b77df	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kelampayoside A 40V, Positive-QTOF	splash10-00kr-1900000000-e75a581bc3aee93a7ee4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kelampayoside A 10V, Negative-QTOF	splash10-0032-0711900000-1fa22bd7bd45bc9d2a3a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kelampayoside A 20V, Negative-QTOF	splash10-00lr-0901300000-795d65b245c7fb74173b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kelampayoside A 40V, Negative-QTOF	splash10-00m1-2900000000-62120543364676da25ef	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kelampayoside A 10V, Negative-QTOF	splash10-004i-0102900000-4b056d3e18bcc689d16e	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kelampayoside A 20V, Negative-QTOF	splash10-01x0-3904100000-cbb63f2209b8770cc92f	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kelampayoside A 40V, Negative-QTOF	splash10-0ldi-3900100000-b12d6f67f874e8014987	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kelampayoside A 10V, Positive-QTOF	splash10-002r-0902400000-cbed6d556251bae73385	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kelampayoside A 20V, Positive-QTOF	splash10-000i-0900000000-c893774d490b9d2a8a02	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kelampayoside A 40V, Positive-QTOF	splash10-000b-1900000000-acac8d53ff1635c13f28	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

Not Available

KNApSAcK ID

C00030605

Chemspider ID

8728028

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10552637

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1870731

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 Kelampayoside A (HMDB0038714)

MOL for HMDB0038714 (Kelampayoside A)

3D MOL for HMDB0038714 (Kelampayoside A)

3D SDF for HMDB0038714 (Kelampayoside A)

3D-SDF for HMDB0038714 (Kelampayoside A)

PDB for HMDB0038714 (Kelampayoside A)

3D PDB for HMDB0038714 (Kelampayoside A)

SMILES for HMDB0038714 (Kelampayoside A)

INCHI for HMDB0038714 (Kelampayoside A)

Structure for HMDB0038714 (Kelampayoside A)

3D Structure for HMDB0038714 (Kelampayoside A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra