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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:09 UTC

Update Date

2022-03-07 02:52:42 UTC

HMDB ID

HMDB0030805

Secondary Accession Numbers

HMDB30805

Metabolite Identification

Common Name

Pedaliin

Description

Pedaliin belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Based on a literature review a small amount of articles have been published on Pedaliin.

Structure

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


  Mrv0541 05061305312D          

 34 37  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  1  0  0  0  0
 12  5  2  0  0  0  0
 12  8  1  0  0  0  0
 13  6  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  2  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23  7  1  0  0  0  0
 24  9  1  0  0  0  0
 25 10  1  0  0  0  0
 26 11  2  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31  1  1  0  0  0  0
 31 14  1  0  0  0  0
 32 12  1  0  0  0  0
 32 13  1  0  0  0  0
 33 15  1  0  0  0  0
 33 22  1  0  0  0  0
 34 21  1  0  0  0  0
 34 22  1  0  0  0  0
M  END

HMDB0030805
     RDKit          3D
Pedaliin
 56 59  0  0  0  0  0  0  0  0999 V2000
   -0.5038   -3.2935    2.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1100   -2.6133    1.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3310   -1.6929    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831   -1.4761    0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489   -0.5747    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -0.4008    0.5306 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8263    0.4166   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    0.5226    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5504   -0.2589    1.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8336   -0.1715    2.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7855    0.6613    1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0638    0.7237    1.9608 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4468    1.4294    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3477    2.2879   -0.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1367    1.3463   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3284    1.1180   -1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    0.9771   -1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136    1.6331   -2.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    0.1041   -0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210   -0.1061   -1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790    0.5493   -2.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676   -1.0201   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695   -1.2137   -0.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2682   -0.4710   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8730    0.1472   -1.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9126    0.9922   -1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604    2.4046   -0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5847    3.1478   -0.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6866    0.4506    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9980    0.8162    1.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6040   -1.0675    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9029   -1.3996   -1.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732   -1.4416    0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9146   -2.7620    0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243   -2.4977    3.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170   -3.9447    2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387   -3.8816    2.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094   -2.0198    1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -0.9164    1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1202   -0.7789    2.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7886    1.3142    1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0588    2.8380   -1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461    1.9425   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845    1.7999   -1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4729    1.1851   -2.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080    0.2862    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6196    1.0163   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0740    2.8352   -1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7404    2.4835    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8813    3.7461   -1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7395    0.7885    0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6773    1.0800    1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3372   -1.5607    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6058   -0.8086   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0759   -1.3580    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7356   -3.3138    0.8109 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  7 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 22  3  1  0
 33 24  1  0
 19  5  2  0
 15  8  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  9 39  1  0
 10 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 21 45  1  0
 24 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
M  END


  Mrv0541 05061305312D          

 34 37  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  1  0  0  0  0
 12  5  2  0  0  0  0
 12  8  1  0  0  0  0
 13  6  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  2  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23  7  1  0  0  0  0
 24  9  1  0  0  0  0
 25 10  1  0  0  0  0
 26 11  2  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31  1  1  0  0  0  0
 31 14  1  0  0  0  0
 32 12  1  0  0  0  0
 32 13  1  0  0  0  0
 33 15  1  0  0  0  0
 33 22  1  0  0  0  0
 34 21  1  0  0  0  0
 34 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030805

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC2OC(CO)C(O)C(O)C2O)C(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O12/c1-31-14-6-13-16(11(26)5-12(32-13)8-2-3-9(24)10(25)4-8)18(28)21(14)34-22-20(30)19(29)17(27)15(7-23)33-22/h2-6,15,17,19-20,22-25,27-30H,7H2,1H3

> <INCHI_KEY>
WLDSVYQTJXGHOT-UHFFFAOYSA-N

> <FORMULA>
C22H22O12

> <MOLECULAR_WEIGHT>
478.4029

> <EXACT_MASS>
478.111126168

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
46.42102915188818

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
-0.02261554700000007

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.17530202776951

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.5245089556235

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923662130335

> <JCHEM_POLAR_SURFACE_AREA>
195.59999999999994

> <JCHEM_REFRACTIVITY>
113.50239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030805
     RDKit          3D
Pedaliin
 56 59  0  0  0  0  0  0  0  0999 V2000
   -0.5038   -3.2935    2.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1100   -2.6133    1.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3310   -1.6929    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831   -1.4761    0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489   -0.5747    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -0.4008    0.5306 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8263    0.4166   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    0.5226    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5504   -0.2589    1.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8336   -0.1715    2.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7855    0.6613    1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0638    0.7237    1.9608 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4468    1.4294    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3477    2.2879   -0.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1367    1.3463   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3284    1.1180   -1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    0.9771   -1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136    1.6331   -2.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    0.1041   -0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210   -0.1061   -1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790    0.5493   -2.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676   -1.0201   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695   -1.2137   -0.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2682   -0.4710   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8730    0.1472   -1.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9126    0.9922   -1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604    2.4046   -0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5847    3.1478   -0.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6866    0.4506    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9980    0.8162    1.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6040   -1.0675    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9029   -1.3996   -1.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732   -1.4416    0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9146   -2.7620    0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243   -2.4977    3.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170   -3.9447    2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387   -3.8816    2.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094   -2.0198    1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -0.9164    1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1202   -0.7789    2.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7886    1.3142    1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0588    2.8380   -1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461    1.9425   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845    1.7999   -1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4729    1.1851   -2.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080    0.2862    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6196    1.0163   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0740    2.8352   -1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7404    2.4835    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8813    3.7461   -1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7395    0.7885    0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6773    1.0800    1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3372   -1.5607    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6058   -0.8086   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0759   -1.3580    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7356   -3.3138    0.8109 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  7 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 22  3  1  0
 33 24  1  0
 19  5  2  0
 15  8  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  9 39  1  0
 10 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 21 45  1  0
 24 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
CONECT    1   31                                                            
CONECT    2    3    8                                                       
CONECT    3    2    9                                                       
CONECT    4    8   10                                                       
CONECT    5   11   12                                                       
CONECT    6   13   14                                                       
CONECT    7   15   23                                                       
CONECT    8    2    4   12                                                  
CONECT    9    3   10   24                                                  
CONECT   10    4    9   25                                                  
CONECT   11    5   16   26                                                  
CONECT   12    5    8   32                                                  
CONECT   13    6   16   32                                                  
CONECT   14    6   21   31                                                  
CONECT   15    7   17   33                                                  
CONECT   16   11   13   18                                                  
CONECT   17   15   19   27                                                  
CONECT   18   16   21   28                                                  
CONECT   19   17   20   29                                                  
CONECT   20   19   22   30                                                  
CONECT   21   14   18   34                                                  
CONECT   22   20   33   34                                                  
CONECT   23    7                                                            
CONECT   24    9                                                            
CONECT   25   10                                                            
CONECT   26   11                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   20                                                            
CONECT   31    1   14                                                       
CONECT   32   12   13                                                       
CONECT   33   15   22                                                       
CONECT   34   21   22                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0030805
HETATM    1  C1  UNL     1      -0.504  -3.293   2.414  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.110  -2.613   1.318  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.331  -1.693   0.568  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.983  -1.476   0.909  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.749  -0.575   0.176  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.982  -0.401   0.531  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.826   0.417  -0.066  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.193   0.523   0.432  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.550  -0.259   1.536  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.834  -0.172   2.017  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.785   0.661   1.451  1.00  0.00           C  
HETATM   12  O3  UNL     1       9.064   0.724   1.961  1.00  0.00           O  
HETATM   13  C10 UNL     1       7.447   1.429   0.372  1.00  0.00           C  
HETATM   14  O4  UNL     1       8.348   2.288  -0.248  1.00  0.00           O  
HETATM   15  C11 UNL     1       6.137   1.346  -0.127  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.328   1.118  -1.137  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.021   0.977  -1.566  1.00  0.00           C  
HETATM   18  O5  UNL     1       1.614   1.633  -2.541  1.00  0.00           O  
HETATM   19  C14 UNL     1       1.205   0.104  -0.889  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.121  -0.106  -1.244  1.00  0.00           C  
HETATM   21  O6  UNL     1      -0.679   0.549  -2.287  1.00  0.00           O  
HETATM   22  C16 UNL     1      -0.868  -1.020  -0.486  1.00  0.00           C  
HETATM   23  O7  UNL     1      -2.170  -1.214  -0.849  1.00  0.00           O  
HETATM   24  C17 UNL     1      -3.268  -0.471  -0.352  1.00  0.00           C  
HETATM   25  O8  UNL     1      -3.873   0.147  -1.432  1.00  0.00           O  
HETATM   26  C18 UNL     1      -4.913   0.992  -1.063  1.00  0.00           C  
HETATM   27  C19 UNL     1      -4.460   2.405  -0.820  1.00  0.00           C  
HETATM   28  O9  UNL     1      -5.585   3.148  -0.460  1.00  0.00           O  
HETATM   29  C20 UNL     1      -5.687   0.451   0.121  1.00  0.00           C  
HETATM   30  O10 UNL     1      -4.998   0.816   1.276  1.00  0.00           O  
HETATM   31  C21 UNL     1      -5.604  -1.068   0.019  1.00  0.00           C  
HETATM   32  O11 UNL     1      -5.903  -1.400  -1.299  1.00  0.00           O  
HETATM   33  C22 UNL     1      -4.173  -1.442   0.370  1.00  0.00           C  
HETATM   34  O12 UNL     1      -3.915  -2.762   0.008  1.00  0.00           O  
HETATM   35  H1  UNL     1      -0.124  -2.498   3.114  1.00  0.00           H  
HETATM   36  H2  UNL     1       0.317  -3.945   2.096  1.00  0.00           H  
HETATM   37  H3  UNL     1      -1.239  -3.882   2.980  1.00  0.00           H  
HETATM   38  H4  UNL     1       1.409  -2.020   1.758  1.00  0.00           H  
HETATM   39  H5  UNL     1       4.800  -0.916   1.983  1.00  0.00           H  
HETATM   40  H6  UNL     1       7.120  -0.779   2.879  1.00  0.00           H  
HETATM   41  H7  UNL     1       9.789   1.314   1.582  1.00  0.00           H  
HETATM   42  H8  UNL     1       8.059   2.838  -1.042  1.00  0.00           H  
HETATM   43  H9  UNL     1       5.846   1.942  -0.977  1.00  0.00           H  
HETATM   44  H10 UNL     1       3.984   1.800  -1.657  1.00  0.00           H  
HETATM   45  H11 UNL     1      -0.473   1.185  -2.957  1.00  0.00           H  
HETATM   46  H12 UNL     1      -2.908   0.286   0.374  1.00  0.00           H  
HETATM   47  H13 UNL     1      -5.620   1.016  -1.919  1.00  0.00           H  
HETATM   48  H14 UNL     1      -4.074   2.835  -1.763  1.00  0.00           H  
HETATM   49  H15 UNL     1      -3.740   2.484   0.022  1.00  0.00           H  
HETATM   50  H16 UNL     1      -5.881   3.746  -1.209  1.00  0.00           H  
HETATM   51  H17 UNL     1      -6.740   0.788   0.130  1.00  0.00           H  
HETATM   52  H18 UNL     1      -5.677   1.080   1.952  1.00  0.00           H  
HETATM   53  H19 UNL     1      -6.337  -1.561   0.692  1.00  0.00           H  
HETATM   54  H20 UNL     1      -6.606  -0.809  -1.681  1.00  0.00           H  
HETATM   55  H21 UNL     1      -4.076  -1.358   1.474  1.00  0.00           H  
HETATM   56  H22 UNL     1      -3.736  -3.314   0.811  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4   22
CONECT    4    5   38
CONECT    5    6   19   19
CONECT    6    7
CONECT    7    8   16   16
CONECT    8    9    9   15
CONECT    9   10   39
CONECT   10   11   11   40
CONECT   11   12   13
CONECT   12   41
CONECT   13   14   15   15
CONECT   14   42
CONECT   15   43
CONECT   16   17   44
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   22   22
CONECT   21   45
CONECT   22   23
CONECT   23   24
CONECT   24   25   33   46
CONECT   25   26
CONECT   26   27   29   47
CONECT   27   28   48   49
CONECT   28   50
CONECT   29   30   31   51
CONECT   30   52
CONECT   31   32   33   53
CONECT   32   54
CONECT   33   34   55
CONECT   34   56
END

HMDB0030805
     RDKit          3D
Pedaliin
 56 59  0  0  0  0  0  0  0  0999 V2000
   -0.5038   -3.2935    2.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1100   -2.6133    1.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3310   -1.6929    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831   -1.4761    0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489   -0.5747    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -0.4008    0.5306 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8263    0.4166   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    0.5226    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5504   -0.2589    1.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8336   -0.1715    2.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7855    0.6613    1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0638    0.7237    1.9608 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4468    1.4294    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3477    2.2879   -0.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1367    1.3463   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3284    1.1180   -1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    0.9771   -1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136    1.6331   -2.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    0.1041   -0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210   -0.1061   -1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790    0.5493   -2.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676   -1.0201   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695   -1.2137   -0.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2682   -0.4710   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8730    0.1472   -1.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9126    0.9922   -1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604    2.4046   -0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5847    3.1478   -0.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6866    0.4506    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9980    0.8162    1.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6040   -1.0675    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9029   -1.3996   -1.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732   -1.4416    0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9146   -2.7620    0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243   -2.4977    3.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170   -3.9447    2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387   -3.8816    2.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094   -2.0198    1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -0.9164    1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1202   -0.7789    2.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7886    1.3142    1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0588    2.8380   -1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461    1.9425   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845    1.7999   -1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4729    1.1851   -2.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080    0.2862    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6196    1.0163   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0740    2.8352   -1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7404    2.4835    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8813    3.7461   -1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7395    0.7885    0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6773    1.0800    1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3372   -1.5607    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6058   -0.8086   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0759   -1.3580    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7356   -3.3138    0.8109 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  7 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 22  3  1  0
 33 24  1  0
 19  5  2  0
 15  8  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  9 39  1  0
 10 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 21 45  1  0
 24 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-Hydroxyluteolin 7-methyl ether 6-glucoside	HMDB

Chemical Formula

C₂₂H₂₂O₁₂

Average Molecular Weight

478.4029

Monoisotopic Molecular Weight

478.111126168

IUPAC Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

22860-72-6

SMILES

COC1=C(OC2OC(CO)C(O)C(O)C2O)C(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C22H22O12/c1-31-14-6-13-16(11(26)5-12(32-13)8-2-3-9(24)10(25)4-8)18(28)21(14)34-22-20(30)19(29)17(27)15(7-23)33-22/h2-6,15,17,19-20,22-25,27-30H,7H2,1H3

InChI Key

WLDSVYQTJXGHOT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030805)
Cytoplasm (HMDB: HMDB0030805)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030805)

Source

Endogenous

Plant

Plant (HMDB: HMDB0030805)

Endogenous (HMDB: HMDB0030805)

Exogenous

Food

Food (HMDB: HMDB0030805)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	254 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	7263 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	1.05 g/L	ALOGPS
logP	0.66	ALOGPS
logP	-0.023	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	8.52	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	113.5 m³·mol⁻¹	ChemAxon
Polarizability	46.42 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	211.617	31661259
DarkChem	[M-H]-	209.066	31661259
DeepCCS	[M+H]+	207.694	30932474
DeepCCS	[M-H]-	205.298	30932474
DeepCCS	[M-2H]-	238.182	30932474
DeepCCS	[M+Na]+	214.04	30932474
AllCCS	[M+H]+	209.2	32859911
AllCCS	[M+H-H2O]+	207.0	32859911
AllCCS	[M+NH4]+	211.2	32859911
AllCCS	[M+Na]+	211.7	32859911
AllCCS	[M-H]-	206.0	32859911
AllCCS	[M+Na-2H]-	206.7	32859911
AllCCS	[M+HCOO]-	207.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pedaliin	COC1=C(OC2OC(CO)C(O)C(O)C2O)C(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(O)C=C1	5585.1	Standard polar	33892256
Pedaliin	COC1=C(OC2OC(CO)C(O)C(O)C2O)C(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(O)C=C1	4425.0	Standard non polar	33892256
Pedaliin	COC1=C(OC2OC(CO)C(O)C(O)C2O)C(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(O)C=C1	4711.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pedaliin,1TMS,isomer #1	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4578.4	Semi standard non polar	33892256
Pedaliin,1TMS,isomer #2	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4590.5	Semi standard non polar	33892256
Pedaliin,1TMS,isomer #3	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4583.1	Semi standard non polar	33892256
Pedaliin,1TMS,isomer #4	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4593.6	Semi standard non polar	33892256
Pedaliin,1TMS,isomer #5	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4537.4	Semi standard non polar	33892256
Pedaliin,1TMS,isomer #6	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O)C(O)C1O)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	4573.2	Semi standard non polar	33892256
Pedaliin,1TMS,isomer #7	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O)C(O)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	4600.1	Semi standard non polar	33892256
Pedaliin,2TMS,isomer #1	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	4412.7	Semi standard non polar	33892256
Pedaliin,2TMS,isomer #10	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4427.4	Semi standard non polar	33892256
Pedaliin,2TMS,isomer #11	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4430.9	Semi standard non polar	33892256
Pedaliin,2TMS,isomer #12	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	4429.1	Semi standard non polar	33892256
Pedaliin,2TMS,isomer #13	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	4395.4	Semi standard non polar	33892256
Pedaliin,2TMS,isomer #14	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4383.2	Semi standard non polar	33892256
Pedaliin,2TMS,isomer #15	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4450.4	Semi standard non polar	33892256
Pedaliin,2TMS,isomer #16	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	4414.8	Semi standard non polar	33892256
Pedaliin,2TMS,isomer #17	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	4380.7	Semi standard non polar	33892256
Pedaliin,2TMS,isomer #18	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4405.9	Semi standard non polar	33892256
Pedaliin,2TMS,isomer #19	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	4417.2	Semi standard non polar	33892256
Pedaliin,2TMS,isomer #2	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	4387.7	Semi standard non polar	33892256
Pedaliin,2TMS,isomer #20	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	4388.9	Semi standard non polar	33892256
Pedaliin,2TMS,isomer #21	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O)C(O)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	4387.9	Semi standard non polar	33892256
Pedaliin,2TMS,isomer #3	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4390.6	Semi standard non polar	33892256
Pedaliin,2TMS,isomer #4	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4418.8	Semi standard non polar	33892256
Pedaliin,2TMS,isomer #5	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4414.2	Semi standard non polar	33892256
Pedaliin,2TMS,isomer #6	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4430.6	Semi standard non polar	33892256
Pedaliin,2TMS,isomer #7	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	4420.2	Semi standard non polar	33892256
Pedaliin,2TMS,isomer #8	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	4387.3	Semi standard non polar	33892256
Pedaliin,2TMS,isomer #9	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4399.1	Semi standard non polar	33892256
Pedaliin,3TMS,isomer #1	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	4260.3	Semi standard non polar	33892256
Pedaliin,3TMS,isomer #10	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4271.7	Semi standard non polar	33892256
Pedaliin,3TMS,isomer #11	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4253.7	Semi standard non polar	33892256
Pedaliin,3TMS,isomer #12	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4282.5	Semi standard non polar	33892256
Pedaliin,3TMS,isomer #13	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4320.4	Semi standard non polar	33892256
Pedaliin,3TMS,isomer #14	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4343.1	Semi standard non polar	33892256
Pedaliin,3TMS,isomer #15	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4324.4	Semi standard non polar	33892256
Pedaliin,3TMS,isomer #16	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	4291.9	Semi standard non polar	33892256
Pedaliin,3TMS,isomer #17	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	4253.2	Semi standard non polar	33892256
Pedaliin,3TMS,isomer #18	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	4289.6	Semi standard non polar	33892256
Pedaliin,3TMS,isomer #19	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	4295.8	Semi standard non polar	33892256
Pedaliin,3TMS,isomer #2	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	4226.3	Semi standard non polar	33892256
Pedaliin,3TMS,isomer #20	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	4222.5	Semi standard non polar	33892256
Pedaliin,3TMS,isomer #21	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	4249.6	Semi standard non polar	33892256
Pedaliin,3TMS,isomer #22	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	4256.1	Semi standard non polar	33892256
Pedaliin,3TMS,isomer #23	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4269.4	Semi standard non polar	33892256
Pedaliin,3TMS,isomer #24	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4278.4	Semi standard non polar	33892256
Pedaliin,3TMS,isomer #25	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4360.8	Semi standard non polar	33892256
Pedaliin,3TMS,isomer #26	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	4290.1	Semi standard non polar	33892256
Pedaliin,3TMS,isomer #27	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	4256.8	Semi standard non polar	33892256
Pedaliin,3TMS,isomer #28	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	4312.6	Semi standard non polar	33892256
Pedaliin,3TMS,isomer #29	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	4225.0	Semi standard non polar	33892256
Pedaliin,3TMS,isomer #3	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	4278.6	Semi standard non polar	33892256
Pedaliin,3TMS,isomer #30	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	4279.0	Semi standard non polar	33892256
Pedaliin,3TMS,isomer #31	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4282.8	Semi standard non polar	33892256
Pedaliin,3TMS,isomer #32	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	4277.2	Semi standard non polar	33892256
Pedaliin,3TMS,isomer #33	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	4242.5	Semi standard non polar	33892256
Pedaliin,3TMS,isomer #34	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	4215.0	Semi standard non polar	33892256
Pedaliin,3TMS,isomer #35	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	4250.1	Semi standard non polar	33892256
Pedaliin,3TMS,isomer #4	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	4290.2	Semi standard non polar	33892256
Pedaliin,3TMS,isomer #5	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	4267.7	Semi standard non polar	33892256
Pedaliin,3TMS,isomer #6	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	4205.6	Semi standard non polar	33892256
Pedaliin,3TMS,isomer #7	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	4256.8	Semi standard non polar	33892256
Pedaliin,3TMS,isomer #8	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	4269.9	Semi standard non polar	33892256
Pedaliin,3TMS,isomer #9	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	4247.6	Semi standard non polar	33892256
Pedaliin,4TMS,isomer #1	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	4109.8	Semi standard non polar	33892256
Pedaliin,4TMS,isomer #10	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	4170.4	Semi standard non polar	33892256
Pedaliin,4TMS,isomer #11	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	4119.2	Semi standard non polar	33892256
Pedaliin,4TMS,isomer #12	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	4138.7	Semi standard non polar	33892256
Pedaliin,4TMS,isomer #13	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	4124.1	Semi standard non polar	33892256
Pedaliin,4TMS,isomer #14	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	4143.5	Semi standard non polar	33892256
Pedaliin,4TMS,isomer #15	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	4171.7	Semi standard non polar	33892256
Pedaliin,4TMS,isomer #16	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	4147.2	Semi standard non polar	33892256
Pedaliin,4TMS,isomer #17	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4193.4	Semi standard non polar	33892256
Pedaliin,4TMS,isomer #18	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4247.1	Semi standard non polar	33892256
Pedaliin,4TMS,isomer #19	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4195.0	Semi standard non polar	33892256
Pedaliin,4TMS,isomer #2	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	4163.5	Semi standard non polar	33892256
Pedaliin,4TMS,isomer #20	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4277.5	Semi standard non polar	33892256
Pedaliin,4TMS,isomer #21	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	4159.8	Semi standard non polar	33892256
Pedaliin,4TMS,isomer #22	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	4165.4	Semi standard non polar	33892256
Pedaliin,4TMS,isomer #23	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	4174.2	Semi standard non polar	33892256
Pedaliin,4TMS,isomer #24	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	4149.5	Semi standard non polar	33892256
Pedaliin,4TMS,isomer #25	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	4150.1	Semi standard non polar	33892256
Pedaliin,4TMS,isomer #26	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	4173.0	Semi standard non polar	33892256
Pedaliin,4TMS,isomer #27	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	4120.5	Semi standard non polar	33892256
Pedaliin,4TMS,isomer #28	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	4124.8	Semi standard non polar	33892256
Pedaliin,4TMS,isomer #29	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	4137.5	Semi standard non polar	33892256
Pedaliin,4TMS,isomer #3	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	4163.6	Semi standard non polar	33892256
Pedaliin,4TMS,isomer #30	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4204.9	Semi standard non polar	33892256
Pedaliin,4TMS,isomer #31	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	4157.5	Semi standard non polar	33892256
Pedaliin,4TMS,isomer #32	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	4181.5	Semi standard non polar	33892256
Pedaliin,4TMS,isomer #33	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	4152.5	Semi standard non polar	33892256
Pedaliin,4TMS,isomer #34	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	4123.5	Semi standard non polar	33892256
Pedaliin,4TMS,isomer #35	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	4146.1	Semi standard non polar	33892256
Pedaliin,4TMS,isomer #4	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	4163.3	Semi standard non polar	33892256
Pedaliin,4TMS,isomer #5	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	4136.4	Semi standard non polar	33892256
Pedaliin,4TMS,isomer #6	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	4157.4	Semi standard non polar	33892256
Pedaliin,4TMS,isomer #7	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	4140.8	Semi standard non polar	33892256
Pedaliin,4TMS,isomer #8	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	4170.5	Semi standard non polar	33892256
Pedaliin,4TMS,isomer #9	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	4201.0	Semi standard non polar	33892256
Pedaliin,5TMS,isomer #1	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	4091.4	Semi standard non polar	33892256
Pedaliin,5TMS,isomer #10	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	4144.6	Semi standard non polar	33892256
Pedaliin,5TMS,isomer #11	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	4082.2	Semi standard non polar	33892256
Pedaliin,5TMS,isomer #12	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	4113.3	Semi standard non polar	33892256
Pedaliin,5TMS,isomer #13	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	4077.3	Semi standard non polar	33892256
Pedaliin,5TMS,isomer #14	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	4118.8	Semi standard non polar	33892256
Pedaliin,5TMS,isomer #15	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4185.6	Semi standard non polar	33892256
Pedaliin,5TMS,isomer #16	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	4090.8	Semi standard non polar	33892256
Pedaliin,5TMS,isomer #17	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	4108.2	Semi standard non polar	33892256
Pedaliin,5TMS,isomer #18	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	4115.1	Semi standard non polar	33892256
Pedaliin,5TMS,isomer #19	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	4083.4	Semi standard non polar	33892256
Pedaliin,5TMS,isomer #2	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	4095.5	Semi standard non polar	33892256
Pedaliin,5TMS,isomer #20	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	4062.4	Semi standard non polar	33892256
Pedaliin,5TMS,isomer #21	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	4090.7	Semi standard non polar	33892256
Pedaliin,5TMS,isomer #3	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	4094.2	Semi standard non polar	33892256
Pedaliin,5TMS,isomer #4	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	4113.0	Semi standard non polar	33892256
Pedaliin,5TMS,isomer #5	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	4143.3	Semi standard non polar	33892256
Pedaliin,5TMS,isomer #6	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	4115.8	Semi standard non polar	33892256
Pedaliin,5TMS,isomer #7	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	4100.3	Semi standard non polar	33892256
Pedaliin,5TMS,isomer #8	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	4133.9	Semi standard non polar	33892256
Pedaliin,5TMS,isomer #9	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	4096.4	Semi standard non polar	33892256
Pedaliin,1TBDMS,isomer #1	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4828.3	Semi standard non polar	33892256
Pedaliin,1TBDMS,isomer #2	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4879.2	Semi standard non polar	33892256
Pedaliin,1TBDMS,isomer #3	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4874.8	Semi standard non polar	33892256
Pedaliin,1TBDMS,isomer #4	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4880.8	Semi standard non polar	33892256
Pedaliin,1TBDMS,isomer #5	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4825.3	Semi standard non polar	33892256
Pedaliin,1TBDMS,isomer #6	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O)C(O)C1O)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4804.8	Semi standard non polar	33892256
Pedaliin,1TBDMS,isomer #7	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O)C(O)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	4833.8	Semi standard non polar	33892256
Pedaliin,2TBDMS,isomer #1	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	4913.9	Semi standard non polar	33892256
Pedaliin,2TBDMS,isomer #10	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4909.5	Semi standard non polar	33892256
Pedaliin,2TBDMS,isomer #11	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4922.4	Semi standard non polar	33892256
Pedaliin,2TBDMS,isomer #12	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	4962.2	Semi standard non polar	33892256
Pedaliin,2TBDMS,isomer #13	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4915.1	Semi standard non polar	33892256
Pedaliin,2TBDMS,isomer #14	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4883.8	Semi standard non polar	33892256
Pedaliin,2TBDMS,isomer #15	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4934.9	Semi standard non polar	33892256
Pedaliin,2TBDMS,isomer #16	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	4929.2	Semi standard non polar	33892256
Pedaliin,2TBDMS,isomer #17	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4887.0	Semi standard non polar	33892256
Pedaliin,2TBDMS,isomer #18	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4889.7	Semi standard non polar	33892256
Pedaliin,2TBDMS,isomer #19	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	4938.5	Semi standard non polar	33892256
Pedaliin,2TBDMS,isomer #2	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4869.4	Semi standard non polar	33892256
Pedaliin,2TBDMS,isomer #20	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4899.9	Semi standard non polar	33892256
Pedaliin,2TBDMS,isomer #21	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O)C(O)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4882.2	Semi standard non polar	33892256
Pedaliin,2TBDMS,isomer #3	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4877.5	Semi standard non polar	33892256
Pedaliin,2TBDMS,isomer #4	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4895.4	Semi standard non polar	33892256
Pedaliin,2TBDMS,isomer #5	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4909.6	Semi standard non polar	33892256
Pedaliin,2TBDMS,isomer #6	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4910.7	Semi standard non polar	33892256
Pedaliin,2TBDMS,isomer #7	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	4945.8	Semi standard non polar	33892256
Pedaliin,2TBDMS,isomer #8	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4904.9	Semi standard non polar	33892256
Pedaliin,2TBDMS,isomer #9	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4886.0	Semi standard non polar	33892256
Pedaliin,3TBDMS,isomer #1	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4971.6	Semi standard non polar	33892256
Pedaliin,3TBDMS,isomer #10	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4942.4	Semi standard non polar	33892256
Pedaliin,3TBDMS,isomer #11	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4954.1	Semi standard non polar	33892256
Pedaliin,3TBDMS,isomer #12	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4958.6	Semi standard non polar	33892256
Pedaliin,3TBDMS,isomer #13	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4976.7	Semi standard non polar	33892256
Pedaliin,3TBDMS,isomer #14	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4989.4	Semi standard non polar	33892256
Pedaliin,3TBDMS,isomer #15	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4982.9	Semi standard non polar	33892256
Pedaliin,3TBDMS,isomer #16	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4988.8	Semi standard non polar	33892256
Pedaliin,3TBDMS,isomer #17	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	5024.1	Semi standard non polar	33892256
Pedaliin,3TBDMS,isomer #18	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	5026.2	Semi standard non polar	33892256
Pedaliin,3TBDMS,isomer #19	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	5019.1	Semi standard non polar	33892256
Pedaliin,3TBDMS,isomer #2	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	4997.3	Semi standard non polar	33892256
Pedaliin,3TBDMS,isomer #20	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4971.5	Semi standard non polar	33892256
Pedaliin,3TBDMS,isomer #21	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4977.1	Semi standard non polar	33892256
Pedaliin,3TBDMS,isomer #22	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4970.9	Semi standard non polar	33892256
Pedaliin,3TBDMS,isomer #23	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4943.0	Semi standard non polar	33892256
Pedaliin,3TBDMS,isomer #24	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4958.9	Semi standard non polar	33892256
Pedaliin,3TBDMS,isomer #25	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4986.4	Semi standard non polar	33892256
Pedaliin,3TBDMS,isomer #26	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4977.8	Semi standard non polar	33892256
Pedaliin,3TBDMS,isomer #27	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	5022.0	Semi standard non polar	33892256
Pedaliin,3TBDMS,isomer #28	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	5037.0	Semi standard non polar	33892256
Pedaliin,3TBDMS,isomer #29	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4965.6	Semi standard non polar	33892256
Pedaliin,3TBDMS,isomer #3	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	5011.0	Semi standard non polar	33892256
Pedaliin,3TBDMS,isomer #30	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4986.5	Semi standard non polar	33892256
Pedaliin,3TBDMS,isomer #31	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4964.0	Semi standard non polar	33892256
Pedaliin,3TBDMS,isomer #32	COC1=CC2=C(C(O)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4965.9	Semi standard non polar	33892256
Pedaliin,3TBDMS,isomer #33	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	5001.2	Semi standard non polar	33892256
Pedaliin,3TBDMS,isomer #34	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4948.1	Semi standard non polar	33892256
Pedaliin,3TBDMS,isomer #35	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4982.0	Semi standard non polar	33892256
Pedaliin,3TBDMS,isomer #4	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	5049.8	Semi standard non polar	33892256
Pedaliin,3TBDMS,isomer #5	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	4998.7	Semi standard non polar	33892256
Pedaliin,3TBDMS,isomer #6	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4941.3	Semi standard non polar	33892256
Pedaliin,3TBDMS,isomer #7	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4960.3	Semi standard non polar	33892256
Pedaliin,3TBDMS,isomer #8	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4996.1	Semi standard non polar	33892256
Pedaliin,3TBDMS,isomer #9	COC1=CC2=C(C(O)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4952.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pedaliin GC-MS (Non-derivatized) - 70eV, Positive	splash10-08mi-9303700000-659497723fb258d4c774	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pedaliin GC-MS (3 TMS) - 70eV, Positive	splash10-0059-3510009000-c12103a81bd611fcca43	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pedaliin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pedaliin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Pedaliin 10V, Positive-QTOF	splash10-016r-0138900000-a6ffd44559b277997082	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pedaliin 20V, Positive-QTOF	splash10-014i-0259100000-ac92ceb15da076cde519	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pedaliin 40V, Positive-QTOF	splash10-0aos-2394000000-54ba518d1c929e853600	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pedaliin 10V, Negative-QTOF	splash10-00or-1215900000-791c67ab4d51627b8666	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pedaliin 20V, Negative-QTOF	splash10-014j-2489300000-80c830249c919001d865	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pedaliin 40V, Negative-QTOF	splash10-05mw-4392000000-626cdde5ff4055a3da81	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pedaliin 10V, Negative-QTOF	splash10-004i-0000900000-d5d32b32fcbdd16a378d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pedaliin 20V, Negative-QTOF	splash10-01u0-0000900000-2c6773ee2f2c0015bed6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pedaliin 10V, Positive-QTOF	splash10-004i-0000900000-09b9d71f10bec0f8414f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pedaliin 20V, Positive-QTOF	splash10-004i-0000900000-c2808f69e5cecf176cf8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pedaliin 40V, Positive-QTOF	splash10-000i-0100900000-3a9f817dc11bb960ffda	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

FDB002747

KNApSAcK ID

C00004403

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73981696

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1822861

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 Pedaliin (HMDB0030805)

MOL for HMDB0030805 (Pedaliin)

3D MOL for HMDB0030805 (Pedaliin)

3D SDF for HMDB0030805 (Pedaliin)

3D-SDF for HMDB0030805 (Pedaliin)

PDB for HMDB0030805 (Pedaliin)

3D PDB for HMDB0030805 (Pedaliin)

SMILES for HMDB0030805 (Pedaliin)

INCHI for HMDB0030805 (Pedaliin)

Structure for HMDB0030805 (Pedaliin)

3D Structure for HMDB0030805 (Pedaliin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra