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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:47:52 UTC

Update Date

2022-03-07 02:56:11 UTC

HMDB ID

HMDB0039369

Secondary Accession Numbers

HMDB39369

Metabolite Identification

Common Name

Kurigalin

Description

Kurigalin belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. Kurigalin has been detected, but not quantified in, nuts. This could make kurigalin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kurigalin.

Structure

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


  Mrv0541 05061311032D          

 45 48  0  0  0  0            999 V2000
    3.0947   -7.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7893   -6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494   -0.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927    0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5546   -0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960   -4.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -1.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098   -6.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477   -0.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591   -7.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537   -7.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547    0.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043    0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447    1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1067    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110   -3.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386   -7.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523    1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8517    0.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660   -2.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4506   -1.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  1  1  0  0  0  0
 13  2  2  0  0  0  0
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 44 18  1  0  0  0  0
 44 26  1  0  0  0  0
 45 25  1  0  0  0  0
 45 27  1  0  0  0  0
M  END

HMDB0039369
     RDKit          3D
Kurigalin
 69 72  0  0  0  0  0  0  0  0999 V2000
    4.8427    0.6385    0.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573   -0.5569    0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256   -1.1482    1.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385   -0.5223    1.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5713   -1.1195    0.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203   -0.3471   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823   -0.8890   -1.7903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3113    0.1513    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815   -0.8024    1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883   -1.1954    0.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7426   -2.9267   -1.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1258    1.6377    1.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9089    3.8972   -0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5631    5.9064    1.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8034   -3.1070   -1.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9505    0.4556   -0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
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 44 68  1  0
 45 69  1  0
M  END


  Mrv0541 05061311032D          

 45 48  0  0  0  0            999 V2000
    3.0947   -7.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7893   -6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7658   -5.5666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195   -1.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887   -0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465   -2.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604   -4.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395   -1.8532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -3.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506   -1.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  1  1  0  0  0  0
 13  2  2  0  0  0  0
 14  3  1  0  0  0  0
 15  4  2  0  0  0  0
 16  5  1  0  0  0  0
 17  6  2  0  0  0  0
 18  7  1  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  2  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 27  8  1  0  0  0  0
 27 22  1  0  0  0  0
 27 26  1  0  0  0  0
 28 12  1  0  0  0  0
 29 13  1  0  0  0  0
 30 14  1  0  0  0  0
 31 15  1  0  0  0  0
 32 16  1  0  0  0  0
 33 17  1  0  0  0  0
 34 19  1  0  0  0  0
 35 20  1  0  0  0  0
 36 21  1  0  0  0  0
 37 22  1  0  0  0  0
 38 23  2  0  0  0  0
 39 24  2  0  0  0  0
 40 25  2  0  0  0  0
 41 26  1  0  0  0  0
 42  7  1  0  0  0  0
 42 23  1  0  0  0  0
 43  8  1  0  0  0  0
 43 24  1  0  0  0  0
 44 18  1  0  0  0  0
 44 26  1  0  0  0  0
 45 25  1  0  0  0  0
 45 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039369

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1(COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H24O18/c28-12-1-9(2-13(29)19(12)34)23(38)42-7-18-22(37)27(26(41)44-18,45-25(40)11-5-16(32)21(36)17(33)6-11)8-43-24(39)10-3-14(30)20(35)15(31)4-10/h1-6,18,22,26,28-37,41H,7-8H2

> <INCHI_KEY>
AFXUNCBGZGFPOZ-UHFFFAOYSA-N

> <FORMULA>
C27H24O18

> <MOLECULAR_WEIGHT>
636.4687

> <EXACT_MASS>
636.096263964

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
58.678043018518544

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.685274076666666

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.112115323221184

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.634951355857857

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548902249117664

> <JCHEM_POLAR_SURFACE_AREA>
310.66

> <JCHEM_REFRACTIVITY>
143.4369

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039369
     RDKit          3D
Kurigalin
 69 72  0  0  0  0  0  0  0  0999 V2000
    4.8427    0.6385    0.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573   -0.5569    0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256   -1.1482    1.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385   -0.5223    1.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -0.0839    0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713   -1.1195    0.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203   -0.3471   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823   -0.8890   -1.7903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3113    0.1513    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815   -0.8024    1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883   -1.1954    0.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8685   -1.9401   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577   -2.4762   -1.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3309   -2.1487   -0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7426   -2.9267   -1.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1079   -3.1513   -1.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5507   -3.9280   -2.8918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0492   -2.5857   -1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4253   -2.7751   -1.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6419   -1.7949    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5945   -1.2280    0.8955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2817   -1.5964    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751    1.3854    0.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7541    2.0811    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1258    1.6377    1.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071    3.3881    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089    3.8972   -0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4121    5.1201   -1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759    5.7060   -2.4049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936    5.7858   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8519    7.0179   -0.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6820    5.2498    0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5631    5.9064    1.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722    4.0325    1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860    0.5127    1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260    0.0510    2.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -1.2360    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5701   -2.5308    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7349   -3.1728    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0299   -4.4823    0.5266 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6302   -2.4990   -0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8034   -3.1070   -1.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3341   -1.2008   -0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2300   -0.5209   -1.8017 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1651   -0.5690   -0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801   -1.2595    2.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635    0.3704    2.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180    0.6924    0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479    0.5923   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706   -0.3372   -2.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133   -1.7277    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3122   -0.4298    2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -3.3993   -2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9357   -4.3839   -3.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7356   -3.3407   -1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2570   -0.6611    1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9664   -0.9850    1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212    3.4017   -1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497    5.3257   -3.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6405    7.4957   -1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8329    5.5052    2.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4617    3.5988    2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295    1.6304    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5210   -0.9002    2.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8993   -3.0674    1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3603   -4.9552    1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0140   -4.0612   -0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1321    0.4128   -2.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9505    0.4556   -0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
  9 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
  9 35  1  0
 35 36  1  0
  2 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  2  0
 35  5  1  0
 45 37  1  0
 22 14  1  0
 34 26  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  7 49  1  0
  8 50  1  0
 10 51  1  0
 10 52  1  0
 15 53  1  0
 17 54  1  0
 19 55  1  0
 21 56  1  0
 22 57  1  0
 27 58  1  0
 29 59  1  0
 31 60  1  0
 33 61  1  0
 34 62  1  0
 35 63  1  0
 36 64  1  0
 38 65  1  0
 40 66  1  0
 42 67  1  0
 44 68  1  0
 45 69  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.777 -13.205   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.340 -12.120   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.578   0.294   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.959  -0.530   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.653   0.935   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.635  -0.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.219  -7.899   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.513  -3.139   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.872 -11.959   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.452  -0.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.129  -0.530   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.150 -14.612   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.714 -13.527   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.102   1.759   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.435   0.935   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.683   2.079   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.666   0.294   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.314  -6.653   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.619 -14.773   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.404   2.079   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.190   1.759   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.790  -5.189   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.498 -10.552   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.023  -2.315   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.098  -1.674   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.298  -5.189   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.544  -4.283   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.055 -15.858   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.182 -13.688   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.133   2.903   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.941   1.255   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.208   3.544   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.172  -0.026   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.992 -16.179   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.880   3.544   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.220   2.903   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.254  -4.713   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       7.029 -10.391   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -1.530  -2.635   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.592  -1.354   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.833  -4.713   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.593  -9.306   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.007  -3.459   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.774  -6.653   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.574  -3.139   0.000  0.00  0.00           O+0
CONECT    1    9   12                                                       
CONECT    2    9   13                                                       
CONECT    3   10   14                                                       
CONECT    4   10   15                                                       
CONECT    5   11   16                                                       
CONECT    6   11   17                                                       
CONECT    7   18   42                                                       
CONECT    8   27   43                                                       
CONECT    9    1    2   23                                                  
CONECT   10    3    4   24                                                  
CONECT   11    5    6   25                                                  
CONECT   12    1   19   28                                                  
CONECT   13    2   19   29                                                  
CONECT   14    3   20   30                                                  
CONECT   15    4   20   31                                                  
CONECT   16    5   21   32                                                  
CONECT   17    6   21   33                                                  
CONECT   18    7   22   44                                                  
CONECT   19   12   13   34                                                  
CONECT   20   14   15   35                                                  
CONECT   21   16   17   36                                                  
CONECT   22   18   27   37                                                  
CONECT   23    9   38   42                                                  
CONECT   24   10   39   43                                                  
CONECT   25   11   40   45                                                  
CONECT   26   27   41   44                                                  
CONECT   27    8   22   26   45                                             
CONECT   28   12                                                            
CONECT   29   13                                                            
CONECT   30   14                                                            
CONECT   31   15                                                            
CONECT   32   16                                                            
CONECT   33   17                                                            
CONECT   34   19                                                            
CONECT   35   20                                                            
CONECT   36   21                                                            
CONECT   37   22                                                            
CONECT   38   23                                                            
CONECT   39   24                                                            
CONECT   40   25                                                            
CONECT   41   26                                                            
CONECT   42    7   23                                                       
CONECT   43    8   24                                                       
CONECT   44   18   26                                                       
CONECT   45   25   27                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0039369
HETATM    1  O1  UNL     1       4.843   0.639   0.364  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.057  -0.557   0.722  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.126  -1.148   1.529  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.938  -0.522   1.996  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.032  -0.084   0.899  1.00  0.00           C  
HETATM    6  O3  UNL     1       1.571  -1.120   0.080  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.620  -0.347  -0.656  1.00  0.00           C  
HETATM    8  O4  UNL     1       0.182  -0.889  -1.790  1.00  0.00           O  
HETATM    9  C5  UNL     1      -0.311   0.151   0.388  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.181  -0.802   1.107  1.00  0.00           C  
HETATM   11  O5  UNL     1      -2.388  -1.195   0.660  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.869  -1.940  -0.347  1.00  0.00           C  
HETATM   13  O6  UNL     1      -2.058  -2.476  -1.137  1.00  0.00           O  
HETATM   14  C8  UNL     1      -4.331  -2.149  -0.553  1.00  0.00           C  
HETATM   15  C9  UNL     1      -4.743  -2.927  -1.605  1.00  0.00           C  
HETATM   16  C10 UNL     1      -6.108  -3.151  -1.842  1.00  0.00           C  
HETATM   17  O7  UNL     1      -6.551  -3.928  -2.892  1.00  0.00           O  
HETATM   18  C11 UNL     1      -7.049  -2.586  -1.010  1.00  0.00           C  
HETATM   19  O8  UNL     1      -8.425  -2.775  -1.198  1.00  0.00           O  
HETATM   20  C12 UNL     1      -6.642  -1.795   0.061  1.00  0.00           C  
HETATM   21  O9  UNL     1      -7.595  -1.228   0.895  1.00  0.00           O  
HETATM   22  C13 UNL     1      -5.282  -1.596   0.262  1.00  0.00           C  
HETATM   23  O10 UNL     1      -0.875   1.385   0.066  1.00  0.00           O  
HETATM   24  C14 UNL     1      -1.754   2.081   0.842  1.00  0.00           C  
HETATM   25  O11 UNL     1      -2.126   1.638   1.940  1.00  0.00           O  
HETATM   26  C15 UNL     1      -2.307   3.388   0.422  1.00  0.00           C  
HETATM   27  C16 UNL     1      -1.909   3.897  -0.798  1.00  0.00           C  
HETATM   28  C17 UNL     1      -2.412   5.120  -1.212  1.00  0.00           C  
HETATM   29  O12 UNL     1      -2.076   5.706  -2.405  1.00  0.00           O  
HETATM   30  C18 UNL     1      -3.294   5.786  -0.389  1.00  0.00           C  
HETATM   31  O13 UNL     1      -3.852   7.018  -0.717  1.00  0.00           O  
HETATM   32  C19 UNL     1      -3.682   5.250   0.842  1.00  0.00           C  
HETATM   33  O14 UNL     1      -4.563   5.906   1.673  1.00  0.00           O  
HETATM   34  C20 UNL     1      -3.172   4.032   1.238  1.00  0.00           C  
HETATM   35  C21 UNL     1       0.786   0.513   1.471  1.00  0.00           C  
HETATM   36  O15 UNL     1       0.426   0.051   2.707  1.00  0.00           O  
HETATM   37  C22 UNL     1       6.273  -1.236   0.262  1.00  0.00           C  
HETATM   38  C23 UNL     1       6.570  -2.531   0.609  1.00  0.00           C  
HETATM   39  C24 UNL     1       7.735  -3.173   0.172  1.00  0.00           C  
HETATM   40  O16 UNL     1       8.030  -4.482   0.527  1.00  0.00           O  
HETATM   41  C25 UNL     1       8.630  -2.499  -0.639  1.00  0.00           C  
HETATM   42  O17 UNL     1       9.803  -3.107  -1.096  1.00  0.00           O  
HETATM   43  C26 UNL     1       8.334  -1.201  -0.989  1.00  0.00           C  
HETATM   44  O18 UNL     1       9.230  -0.521  -1.802  1.00  0.00           O  
HETATM   45  C27 UNL     1       7.165  -0.569  -0.545  1.00  0.00           C  
HETATM   46  H1  UNL     1       2.480  -1.260   2.684  1.00  0.00           H  
HETATM   47  H2  UNL     1       3.163   0.370   2.615  1.00  0.00           H  
HETATM   48  H3  UNL     1       2.518   0.692   0.250  1.00  0.00           H  
HETATM   49  H4  UNL     1       1.248   0.592  -0.941  1.00  0.00           H  
HETATM   50  H5  UNL     1       0.371  -0.337  -2.606  1.00  0.00           H  
HETATM   51  H6  UNL     1      -0.513  -1.728   1.309  1.00  0.00           H  
HETATM   52  H7  UNL     1      -1.312  -0.430   2.164  1.00  0.00           H  
HETATM   53  H8  UNL     1      -4.059  -3.399  -2.295  1.00  0.00           H  
HETATM   54  H9  UNL     1      -5.936  -4.384  -3.554  1.00  0.00           H  
HETATM   55  H10 UNL     1      -8.736  -3.341  -1.965  1.00  0.00           H  
HETATM   56  H11 UNL     1      -7.257  -0.661   1.660  1.00  0.00           H  
HETATM   57  H12 UNL     1      -4.966  -0.985   1.090  1.00  0.00           H  
HETATM   58  H13 UNL     1      -1.221   3.402  -1.464  1.00  0.00           H  
HETATM   59  H14 UNL     1      -1.450   5.326  -3.086  1.00  0.00           H  
HETATM   60  H15 UNL     1      -3.640   7.496  -1.582  1.00  0.00           H  
HETATM   61  H16 UNL     1      -4.833   5.505   2.559  1.00  0.00           H  
HETATM   62  H17 UNL     1      -3.462   3.599   2.192  1.00  0.00           H  
HETATM   63  H18 UNL     1       0.929   1.630   1.464  1.00  0.00           H  
HETATM   64  H19 UNL     1       0.521  -0.900   2.848  1.00  0.00           H  
HETATM   65  H20 UNL     1       5.899  -3.067   1.231  1.00  0.00           H  
HETATM   66  H21 UNL     1       7.360  -4.955   1.120  1.00  0.00           H  
HETATM   67  H22 UNL     1      10.014  -4.061  -0.835  1.00  0.00           H  
HETATM   68  H23 UNL     1       9.132   0.413  -2.135  1.00  0.00           H  
HETATM   69  H24 UNL     1       6.950   0.456  -0.832  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   37
CONECT    3    4
CONECT    4    5   46   47
CONECT    5    6   35   48
CONECT    6    7
CONECT    7    8    9   49
CONECT    8   50
CONECT    9   10   23   35
CONECT   10   11   51   52
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   15   22
CONECT   15   16   53
CONECT   16   17   18   18
CONECT   17   54
CONECT   18   19   20
CONECT   19   55
CONECT   20   21   22   22
CONECT   21   56
CONECT   22   57
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   27   34
CONECT   27   28   58
CONECT   28   29   30   30
CONECT   29   59
CONECT   30   31   32
CONECT   31   60
CONECT   32   33   34   34
CONECT   33   61
CONECT   34   62
CONECT   35   36   63
CONECT   36   64
CONECT   37   38   38   45
CONECT   38   39   65
CONECT   39   40   41   41
CONECT   40   66
CONECT   41   42   43
CONECT   42   67
CONECT   43   44   45   45
CONECT   44   68
CONECT   45   69
END

HMDB0039369
     RDKit          3D
Kurigalin
 69 72  0  0  0  0  0  0  0  0999 V2000
    4.8427    0.6385    0.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573   -0.5569    0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256   -1.1482    1.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385   -0.5223    1.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -0.0839    0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713   -1.1195    0.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203   -0.3471   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823   -0.8890   -1.7903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3113    0.1513    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815   -0.8024    1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883   -1.1954    0.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8685   -1.9401   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577   -2.4762   -1.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3309   -2.1487   -0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7426   -2.9267   -1.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1079   -3.1513   -1.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5507   -3.9280   -2.8918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0492   -2.5857   -1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4253   -2.7751   -1.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6419   -1.7949    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5945   -1.2280    0.8955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2817   -1.5964    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751    1.3854    0.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7541    2.0811    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1258    1.6377    1.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071    3.3881    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089    3.8972   -0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4121    5.1201   -1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759    5.7060   -2.4049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936    5.7858   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8519    7.0179   -0.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6820    5.2498    0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5631    5.9064    1.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722    4.0325    1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860    0.5127    1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260    0.0510    2.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -1.2360    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5701   -2.5308    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7349   -3.1728    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0299   -4.4823    0.5266 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6302   -2.4990   -0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8034   -3.1070   -1.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3341   -1.2008   -0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2300   -0.5209   -1.8017 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1651   -0.5690   -0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801   -1.2595    2.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635    0.3704    2.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180    0.6924    0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479    0.5923   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706   -0.3372   -2.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133   -1.7277    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3122   -0.4298    2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -3.3993   -2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9357   -4.3839   -3.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7356   -3.3407   -1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2570   -0.6611    1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9664   -0.9850    1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212    3.4017   -1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497    5.3257   -3.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6405    7.4957   -1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8329    5.5052    2.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4617    3.5988    2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295    1.6304    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5210   -0.9002    2.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8993   -3.0674    1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3603   -4.9552    1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0140   -4.0612   -0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1321    0.4128   -2.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9505    0.4556   -0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
  9 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
  9 35  1  0
 35 36  1  0
  2 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  2  0
 35  5  1  0
 45 37  1  0
 22 14  1  0
 34 26  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  7 49  1  0
  8 50  1  0
 10 51  1  0
 10 52  1  0
 15 53  1  0
 17 54  1  0
 19 55  1  0
 21 56  1  0
 22 57  1  0
 27 58  1  0
 29 59  1  0
 31 60  1  0
 33 61  1  0
 34 62  1  0
 35 63  1  0
 36 64  1  0
 38 65  1  0
 40 66  1  0
 42 67  1  0
 44 68  1  0
 45 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,2',5-Tri-O-galloylhamamelofuranose	HMDB
[3,5-Dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₂₇H₂₄O₁₈

Average Molecular Weight

636.4687

Monoisotopic Molecular Weight

636.096263964

IUPAC Name

[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate

Traditional Name

[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate

CAS Registry Number

91573-80-7

SMILES

OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1(COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C27H24O18/c28-12-1-9(2-13(29)19(12)34)23(38)42-7-18-22(37)27(26(41)44-18,45-25(40)11-5-16(32)21(36)17(33)6-11)8-43-24(39)10-3-14(30)20(35)15(31)4-10/h1-6,18,22,26,28-37,41H,7-8H2

InChI Key

AFXUNCBGZGFPOZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Galloyl esters

Alternative Parents

Substituents

Galloyl ester
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Pentose monosaccharide
Benzenetriol
Tricarboxylic acid or derivatives
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monosaccharide
Tetrahydrofuran
Carboxylic acid ester
Hemiacetal
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039369)
Cytoplasm (HMDB: HMDB0039369)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039369)

Source

Exogenous

Food

Food (HMDB: HMDB0039369)

Nut

Nuts (FooDB: FOOD00869)

Endogenous

Plant

Plant (HMDB: HMDB0039369)

Not Available

Nutrient (HMDB: HMDB0039369)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	477.4 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.42 g/L	ALOGPS
logP	1.71	ALOGPS
logP	1.69	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.63	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	310.66 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	143.44 m³·mol⁻¹	ChemAxon
Polarizability	58.68 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	237.452	31661259
DarkChem	[M-H]-	230.636	31661259
DeepCCS	[M+H]+	238.219	30932474
DeepCCS	[M-H]-	236.394	30932474
DeepCCS	[M-2H]-	269.636	30932474
DeepCCS	[M+Na]+	243.825	30932474
AllCCS	[M+H]+	229.9	32859911
AllCCS	[M+H-H2O]+	229.0	32859911
AllCCS	[M+NH4]+	230.8	32859911
AllCCS	[M+Na]+	231.0	32859911
AllCCS	[M-H]-	225.6	32859911
AllCCS	[M+Na-2H]-	227.2	32859911
AllCCS	[M+HCOO]-	229.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kurigalin	OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1(COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C1	7888.9	Standard polar	33892256
Kurigalin	OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1(COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C1	4961.5	Standard non polar	33892256
Kurigalin	OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1(COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C1	5825.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kurigalin,1TMS,isomer #1	C[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1(COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C1	5848.7	Semi standard non polar	33892256
Kurigalin,1TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5848.2	Semi standard non polar	33892256
Kurigalin,1TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)C=C1O	5830.0	Semi standard non polar	33892256
Kurigalin,1TMS,isomer #4	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(O)C1(COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C1	5892.5	Semi standard non polar	33892256
Kurigalin,1TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OCC2(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5848.2	Semi standard non polar	33892256
Kurigalin,1TMS,isomer #6	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)C=C1O	5830.3	Semi standard non polar	33892256
Kurigalin,1TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OC2(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5848.4	Semi standard non polar	33892256
Kurigalin,1TMS,isomer #8	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)C=C1O	5831.6	Semi standard non polar	33892256
Kurigalin,2TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5713.0	Semi standard non polar	33892256
Kurigalin,2TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2O)=CC(O)=C1O	5686.2	Semi standard non polar	33892256
Kurigalin,2TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)=CC(O)=C1O	5656.8	Semi standard non polar	33892256
Kurigalin,2TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	5765.9	Semi standard non polar	33892256
Kurigalin,2TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O[Si](C)(C)C)=C1O	5727.6	Semi standard non polar	33892256
Kurigalin,2TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O[Si](C)(C)C	5666.0	Semi standard non polar	33892256
Kurigalin,2TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OCC2(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)=CC(O)=C1O	5658.2	Semi standard non polar	33892256
Kurigalin,2TMS,isomer #16	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)C=C1O	5591.6	Semi standard non polar	33892256
Kurigalin,2TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OC2(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)=CC(O)=C1O	5661.7	Semi standard non polar	33892256
Kurigalin,2TMS,isomer #18	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)C=C1O	5588.3	Semi standard non polar	33892256
Kurigalin,2TMS,isomer #19	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)C=C1O	5742.5	Semi standard non polar	33892256
Kurigalin,2TMS,isomer #2	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)C=C1O	5698.7	Semi standard non polar	33892256
Kurigalin,2TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OCC2(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	5765.6	Semi standard non polar	33892256
Kurigalin,2TMS,isomer #21	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)C=C1O	5742.5	Semi standard non polar	33892256
Kurigalin,2TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)OC2(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	5767.1	Semi standard non polar	33892256
Kurigalin,2TMS,isomer #23	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)C=C1O	5741.5	Semi standard non polar	33892256
Kurigalin,2TMS,isomer #24	C[Si](C)(C)OC1=CC(C(=O)OCC2(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5685.7	Semi standard non polar	33892256
Kurigalin,2TMS,isomer #25	C[Si](C)(C)OC1=CC(C(=O)OCC2(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5656.7	Semi standard non polar	33892256
Kurigalin,2TMS,isomer #26	C[Si](C)(C)OC1=CC(C(=O)OCC2(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O[Si](C)(C)C)=C1O	5727.4	Semi standard non polar	33892256
Kurigalin,2TMS,isomer #27	C[Si](C)(C)OC1=CC(C(=O)OCC2(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O[Si](C)(C)C	5665.6	Semi standard non polar	33892256
Kurigalin,2TMS,isomer #28	C[Si](C)(C)OC1=CC(C(=O)OC2(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5661.7	Semi standard non polar	33892256
Kurigalin,2TMS,isomer #29	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)C=C1O	5588.3	Semi standard non polar	33892256
Kurigalin,2TMS,isomer #3	C[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1(COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C1	5762.4	Semi standard non polar	33892256
Kurigalin,2TMS,isomer #30	C[Si](C)(C)OC1=CC(C(=O)OC2(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O[Si](C)(C)C)=C1O	5722.3	Semi standard non polar	33892256
Kurigalin,2TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)OC2(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O[Si](C)(C)C	5669.2	Semi standard non polar	33892256
Kurigalin,2TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OCC2(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5712.4	Semi standard non polar	33892256
Kurigalin,2TMS,isomer #5	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)C=C1O	5698.9	Semi standard non polar	33892256
Kurigalin,2TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OC2(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5715.1	Semi standard non polar	33892256
Kurigalin,2TMS,isomer #7	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)C=C1O	5697.6	Semi standard non polar	33892256
Kurigalin,2TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5681.0	Semi standard non polar	33892256
Kurigalin,2TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5658.2	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5504.5	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OC2(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)=CC(O)=C1O	5478.2	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #11	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)C=C1O	5447.7	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #12	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)C=C1O	5545.5	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OCC2(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	5582.5	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #14	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)C=C1O	5545.2	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OC2(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	5588.1	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #16	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)C=C1O	5544.0	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OCC2(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5509.6	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)OCC2(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5472.1	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OCC2(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O[Si](C)(C)C)=C1O	5554.2	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5474.0	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OCC2(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O[Si](C)(C)C	5505.1	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OC2(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5477.8	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #22	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)C=C1O	5447.7	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OC2(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O[Si](C)(C)C)=C1O	5553.6	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #24	C[Si](C)(C)OC1=CC(C(=O)OC2(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O[Si](C)(C)C	5510.4	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #25	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5529.2	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #26	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5474.3	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #27	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2O)=CC(O)=C1O	5469.8	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #28	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)=CC(O)=C1O	5397.4	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #29	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	5546.1	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2O)=CC(O)=C1O	5510.3	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #30	C[Si](C)(C)OC1=CC(C(=O)OCC2(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C2O)=CC(O)=C1O	5529.4	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)OCC2(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)=CC(O)=C1O	5474.1	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #32	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2O)=CC(O)=C1O	5405.5	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #33	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)=CC(O)=C1O	5305.8	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #34	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	5503.4	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #35	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O[Si](C)(C)C)=C1O	5487.3	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #36	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O[Si](C)(C)C	5432.2	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #37	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C2O)=CC(O)=C1O	5528.0	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #38	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)=CC(O)=C1O	5479.6	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #39	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	5551.9	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)=CC(O)=C1O	5472.5	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #40	C[Si](C)(C)OC1=CC(C(=O)OC2(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C2O)=CC(O)=C1O	5534.9	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #41	C[Si](C)(C)OC1=CC(C(=O)OC2(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)=CC(O)=C1O	5480.9	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #42	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	5502.2	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #43	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)=CC(O[Si](C)(C)C)=C1O	5485.1	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #44	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)=CC(O)=C1O[Si](C)(C)C	5429.7	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #45	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5594.0	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #46	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5543.9	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #47	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5544.3	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #48	C[Si](C)(C)OC1=CC(C(=O)OCC2(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)=CC(O)=C1O	5405.5	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #49	C[Si](C)(C)OC1=CC(C(=O)OCC2(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)=CC(O)=C1O	5305.8	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	5582.5	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #50	C[Si](C)(C)OC1=CC(C(=O)OCC2(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	5503.8	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #51	C[Si](C)(C)OC1=CC(C(=O)OCC2(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)=CC(O[Si](C)(C)C)=C1O	5487.4	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #52	C[Si](C)(C)OC1=CC(C(=O)OCC2(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)=CC(O)=C1O[Si](C)(C)C	5432.2	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #53	C[Si](C)(C)OC1=CC(C(=O)OC2(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)=CC(O)=C1O	5314.2	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #54	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)C=C1O	5284.3	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #55	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)C=C1O	5453.5	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #56	C[Si](C)(C)OC1=CC(C(=O)OC2(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	5508.6	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #57	C[Si](C)(C)OC1=CC(C(=O)OC2(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)=CC(O[Si](C)(C)C)=C1O	5482.3	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #58	C[Si](C)(C)OC1=CC(C(=O)OC2(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)=CC(O)=C1O[Si](C)(C)C	5434.3	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #59	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C=C1O	5450.3	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O[Si](C)(C)C)=C1O	5554.2	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #60	C[Si](C)(C)OC1=CC(C(=O)OCC2(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	5551.7	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #61	C[Si](C)(C)OC1=CC(C(=O)OCC2(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	5502.3	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #62	C[Si](C)(C)OC1=CC(C(=O)OCC2(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5593.6	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #63	C[Si](C)(C)OC1=CC(C(=O)OCC2(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5543.3	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #64	C[Si](C)(C)OC1=CC(C(=O)OC2(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	5508.4	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #65	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)C=C1O	5450.3	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #66	C[Si](C)(C)OC1=CC(C(=O)OC2(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5596.4	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #67	C[Si](C)(C)OC1=CC(C(=O)OC2(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5548.8	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #68	C[Si](C)(C)OC1=CC(C(=O)OCC2(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5527.3	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #69	C[Si](C)(C)OC1=CC(C(=O)OCC2(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5479.3	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O[Si](C)(C)C	5505.3	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #70	C[Si](C)(C)OC1=CC(C(=O)OC2(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5534.9	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #71	C[Si](C)(C)OC1=CC(C(=O)OC2(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5480.5	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #72	C[Si](C)(C)OC1=CC(C(=O)OCC2(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O[Si](C)(C)C)=C1O	5484.6	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #73	C[Si](C)(C)OC1=CC(C(=O)OCC2(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O[Si](C)(C)C	5429.7	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #74	C[Si](C)(C)OC1=CC(C(=O)OCC2(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5544.3	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #75	C[Si](C)(C)OC1=CC(C(=O)OC2(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O[Si](C)(C)C)=C1O	5482.2	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #76	C[Si](C)(C)OC1=CC(C(=O)OC2(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O[Si](C)(C)C	5434.3	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #77	C[Si](C)(C)OC1=CC(C(=O)OC2(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5541.0	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OCC2(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)=CC(O)=C1O	5474.0	Semi standard non polar	33892256
Kurigalin,3TMS,isomer #9	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C)C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)C=C1O	5450.5	Semi standard non polar	33892256
Kurigalin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1(COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C1	6096.4	Semi standard non polar	33892256
Kurigalin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	6044.8	Semi standard non polar	33892256
Kurigalin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)C=C1O	6041.2	Semi standard non polar	33892256
Kurigalin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(O)C1(COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C1	6104.3	Semi standard non polar	33892256
Kurigalin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	6044.6	Semi standard non polar	33892256
Kurigalin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)C=C1O	6041.4	Semi standard non polar	33892256
Kurigalin,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	6044.3	Semi standard non polar	33892256
Kurigalin,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)C=C1O	6042.2	Semi standard non polar	33892256
Kurigalin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	6192.6	Semi standard non polar	33892256
Kurigalin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2O)=CC(O)=C1O	6109.6	Semi standard non polar	33892256
Kurigalin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2O)=CC(O)=C1O	6082.3	Semi standard non polar	33892256
Kurigalin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	6201.0	Semi standard non polar	33892256
Kurigalin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6151.9	Semi standard non polar	33892256
Kurigalin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6081.8	Semi standard non polar	33892256
Kurigalin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2O)=CC(O)=C1O	6083.0	Semi standard non polar	33892256
Kurigalin,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)C=C1O	6053.5	Semi standard non polar	33892256
Kurigalin,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2O)=CC(O)=C1O	6088.4	Semi standard non polar	33892256
Kurigalin,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2O)C=C1O	6049.9	Semi standard non polar	33892256
Kurigalin,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C=C1O	6158.1	Semi standard non polar	33892256
Kurigalin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)C=C1O	6175.0	Semi standard non polar	33892256
Kurigalin,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	6200.7	Semi standard non polar	33892256
Kurigalin,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C=C1O	6158.1	Semi standard non polar	33892256
Kurigalin,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	6202.3	Semi standard non polar	33892256
Kurigalin,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C=C1O	6157.5	Semi standard non polar	33892256
Kurigalin,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	6109.3	Semi standard non polar	33892256
Kurigalin,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	6082.3	Semi standard non polar	33892256
Kurigalin,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6151.9	Semi standard non polar	33892256
Kurigalin,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6082.0	Semi standard non polar	33892256
Kurigalin,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	6088.4	Semi standard non polar	33892256
Kurigalin,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)C=C1O	6049.6	Semi standard non polar	33892256
Kurigalin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1(COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C1	6245.3	Semi standard non polar	33892256
Kurigalin,2TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6149.7	Semi standard non polar	33892256
Kurigalin,2TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6083.9	Semi standard non polar	33892256
Kurigalin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	6192.5	Semi standard non polar	33892256
Kurigalin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)C=C1O	6175.3	Semi standard non polar	33892256
Kurigalin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	6194.4	Semi standard non polar	33892256
Kurigalin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)C=C1O	6175.0	Semi standard non polar	33892256
Kurigalin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	6105.2	Semi standard non polar	33892256
Kurigalin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	6083.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Kurigalin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uxr-0520901000-ed3029b44e329ac77c71	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kurigalin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kurigalin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kurigalin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kurigalin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kurigalin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kurigalin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kurigalin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kurigalin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kurigalin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kurigalin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kurigalin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kurigalin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kurigalin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kurigalin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kurigalin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kurigalin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kurigalin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kurigalin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kurigalin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kurigalin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kurigalin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kurigalin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kurigalin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kurigalin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kurigalin 10V, Positive-QTOF	splash10-014i-0440905000-2294a2f5efb656c57db3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kurigalin 20V, Positive-QTOF	splash10-0gba-0870914000-387b8136aa4e6a463557	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kurigalin 40V, Positive-QTOF	splash10-0udi-0930100000-29e0f6c0395c151c8522	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kurigalin 10V, Negative-QTOF	splash10-014r-0910504000-289246d763c79178124c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kurigalin 20V, Negative-QTOF	splash10-014i-0910200000-99c84db6674774562c64	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kurigalin 40V, Negative-QTOF	splash10-014i-0900000000-fcc4d85f810ffab19a68	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kurigalin 10V, Positive-QTOF	splash10-014r-0700509000-34a12cb0cd796fc0771d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kurigalin 20V, Positive-QTOF	splash10-0uxr-0930445000-e80364c4ec058d027f8f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kurigalin 40V, Positive-QTOF	splash10-0udi-0910101000-9a4fd0cd852adfc9b849	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kurigalin 10V, Negative-QTOF	splash10-000i-0210209000-7582c027992f71ec7cbe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kurigalin 20V, Negative-QTOF	splash10-01b9-0915531000-7cac59fdc2983964c113	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kurigalin 40V, Negative-QTOF	splash10-00or-0901231000-50f5317bd5cf1a744cf3	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

FDB018928

KNApSAcK ID

C00042657

Chemspider ID

35014783

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752621

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1876591

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 Kurigalin (HMDB0039369)

MOL for HMDB0039369 (Kurigalin)

3D MOL for HMDB0039369 (Kurigalin)

3D SDF for HMDB0039369 (Kurigalin)

3D-SDF for HMDB0039369 (Kurigalin)

PDB for HMDB0039369 (Kurigalin)

3D PDB for HMDB0039369 (Kurigalin)

SMILES for HMDB0039369 (Kurigalin)

INCHI for HMDB0039369 (Kurigalin)

Structure for HMDB0039369 (Kurigalin)

3D Structure for HMDB0039369 (Kurigalin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra