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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:00 UTC

Update Date

2022-03-07 02:52:34 UTC

HMDB ID

HMDB0030470

Secondary Accession Numbers

HMDB30470

Metabolite Identification

Common Name

Lindleyin

Description

Lindleyin belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Lindleyin has been detected, but not quantified in, garden rhubarbs (Rheum rhabarbarum) and green vegetables. This could make lindleyin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Lindleyin.

Structure

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


  Mrv0541 05061305152D          

 34 36  0  0  0  0            999 V2000
    0.7145   -0.4125    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 13  1  0  0  0  0
 23 21  1  0  0  0  0
 24 11  2  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
 31 22  2  0  0  0  0
 32 10  1  0  0  0  0
 32 22  1  0  0  0  0
 33 14  1  0  0  0  0
 33 23  1  0  0  0  0
 34 17  1  0  0  0  0
 34 23  1  0  0  0  0
M  END

HMDB0030470
     RDKit          3D
Lindleyin
 60 62  0  0  0  0  0  0  0  0999 V2000
   -7.1627   -2.4216    2.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7899   -1.2624    1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1486   -0.3809    2.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2450   -1.3479    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8556   -0.2085   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3960   -0.0070   -0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6782   -0.7998   -1.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277   -0.6160   -1.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6399    0.3582   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    0.5142   -1.3471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388    1.4119   -0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742    0.7609    0.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0106    1.7016    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8980    1.1564    1.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0859    0.5756    1.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948   -0.5234    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065   -1.1188    0.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737   -0.9589    0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9387   -2.0511   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2514   -2.4587   -0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5009   -3.5571   -1.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3340   -1.7597    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6288   -2.1957   -0.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0518   -0.6696    0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1052    0.0404    1.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7528   -0.2798    1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.9359    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218    3.1324    0.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233    2.8983   -1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119    2.3610   -1.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197    2.2000   -1.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491    1.2876   -2.7573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560    1.1141   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7255    0.9455   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0906   -2.1055    3.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3232   -3.3447    1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3411   -2.5788    3.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3702   -1.3906    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8564   -2.2826   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3597   -0.2561   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2789    0.7156   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2493   -1.5459   -2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741   -1.2241   -2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    2.0464   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    2.0184    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421    1.9483    2.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747    0.4097    2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018   -2.6060   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4504   -3.8286   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4551   -1.7521    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0760   -0.1408    1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108    0.5823    1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443    3.8452    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5122    2.4709    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    3.9563   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076    2.0653   -2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865    2.8910   -2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    0.3732   -2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9105    1.8847    0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2702    1.5813    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 13 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  9 33  1  0
 33 34  2  0
 34  6  1  0
 31 11  1  0
 26 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
  8 43  1  0
 11 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 19 48  1  0
 21 49  1  0
 23 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  1  0
 31 57  1  0
 32 58  1  0
 33 59  1  0
 34 60  1  0
M  END


  Mrv0541 05061305152D          

 34 36  0  0  0  0            999 V2000
    0.7145   -0.4125    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 13  1  0  0  0  0
 23 21  1  0  0  0  0
 24 11  2  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
 31 22  2  0  0  0  0
 32 10  1  0  0  0  0
 32 22  1  0  0  0  0
 33 14  1  0  0  0  0
 33 23  1  0  0  0  0
 34 17  1  0  0  0  0
 34 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030470

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H26O11/c1-11(24)2-3-12-4-6-14(7-5-12)33-23-21(30)20(29)19(28)17(34-23)10-32-22(31)13-8-15(25)18(27)16(26)9-13/h4-9,17,19-21,23,25-30H,2-3,10H2,1H3

> <INCHI_KEY>
BJYRNIFAMMOVGW-UHFFFAOYSA-N

> <FORMULA>
C23H26O11

> <MOLECULAR_WEIGHT>
478.4459

> <EXACT_MASS>
478.147511674

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
47.23359762200491

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{3,4,5-trihydroxy-6-[4-(3-oxobutyl)phenoxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.3981587616666666

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.235994777755588

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.10786568573506

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491104813346

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
115.40769999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3,4,5-trihydroxy-6-[4-(3-oxobutyl)phenoxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030470
     RDKit          3D
Lindleyin
 60 62  0  0  0  0  0  0  0  0999 V2000
   -7.1627   -2.4216    2.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7899   -1.2624    1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1486   -0.3809    2.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2450   -1.3479    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8556   -0.2085   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3960   -0.0070   -0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6782   -0.7998   -1.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277   -0.6160   -1.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6399    0.3582   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    0.5142   -1.3471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388    1.4119   -0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742    0.7609    0.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0106    1.7016    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8980    1.1564    1.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0859    0.5756    1.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948   -0.5234    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065   -1.1188    0.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737   -0.9589    0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9387   -2.0511   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2514   -2.4587   -0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5009   -3.5571   -1.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3340   -1.7597    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6288   -2.1957   -0.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0518   -0.6696    0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1052    0.0404    1.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7528   -0.2798    1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.9359    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218    3.1324    0.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233    2.8983   -1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119    2.3610   -1.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197    2.2000   -1.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491    1.2876   -2.7573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560    1.1141   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7255    0.9455   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0906   -2.1055    3.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3232   -3.3447    1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3411   -2.5788    3.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3702   -1.3906    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8564   -2.2826   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3597   -0.2561   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2789    0.7156   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2493   -1.5459   -2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741   -1.2241   -2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    2.0464   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    2.0184    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421    1.9483    2.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747    0.4097    2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018   -2.6060   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4504   -3.8286   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4551   -1.7521    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0760   -0.1408    1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108    0.5823    1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443    3.8452    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5122    2.4709    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    3.9563   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076    2.0653   -2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865    2.8910   -2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    0.3732   -2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9105    1.8847    0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2702    1.5813    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 13 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  9 33  1  0
 33 34  2  0
 34  6  1  0
 31 11  1  0
 26 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
  8 43  1  0
 11 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 19 48  1  0
 21 49  1  0
 23 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  1  0
 31 57  1  0
 32 58  1  0
 33 59  1  0
 34 60  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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  17.710   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  17.710   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.667  15.400   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000  20.020   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.667  18.480   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.001  16.170   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.667  13.860   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2    3   11                                                       
CONECT    3    2   12                                                       
CONECT    4    6   12                                                       
CONECT    5    7   12                                                       
CONECT    6    4   14                                                       
CONECT    7    5   14                                                       
CONECT    8   13   15                                                       
CONECT    9   13   16                                                       
CONECT   10   17   32                                                       
CONECT   11    1    2   24                                                  
CONECT   12    3    4    5                                                  
CONECT   13    8    9   22                                                  
CONECT   14    6    7   33                                                  
CONECT   15    8   18   25                                                  
CONECT   16    9   18   26                                                  
CONECT   17   10   19   34                                                  
CONECT   18   15   16   27                                                  
CONECT   19   17   20   28                                                  
CONECT   20   19   21   29                                                  
CONECT   21   20   23   30                                                  
CONECT   22   13   31   32                                                  
CONECT   23   21   33   34                                                  
CONECT   24   11                                                            
CONECT   25   15                                                            
CONECT   26   16                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   20                                                            
CONECT   30   21                                                            
CONECT   31   22                                                            
CONECT   32   10   22                                                       
CONECT   33   14   23                                                       
CONECT   34   17   23                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0030470
HETATM    1  C1  UNL     1      -7.163  -2.422   2.511  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.790  -1.262   1.605  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.149  -0.381   2.122  1.00  0.00           O  
HETATM    4  C3  UNL     1      -7.245  -1.348   0.231  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.856  -0.209  -0.639  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.396  -0.007  -0.780  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.678  -0.800  -1.690  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.328  -0.616  -1.866  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.640   0.358  -1.149  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.299   0.514  -1.347  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.439   1.412  -0.745  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.574   0.761   0.004  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.011   1.702   0.927  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.898   1.156   1.989  1.00  0.00           C  
HETATM   15  O4  UNL     1       3.086   0.576   1.603  1.00  0.00           O  
HETATM   16  C12 UNL     1       3.295  -0.523   0.807  1.00  0.00           C  
HETATM   17  O5  UNL     1       2.306  -1.119   0.346  1.00  0.00           O  
HETATM   18  C13 UNL     1       4.674  -0.959   0.528  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.939  -2.051  -0.262  1.00  0.00           C  
HETATM   20  C15 UNL     1       6.251  -2.459  -0.523  1.00  0.00           C  
HETATM   21  O6  UNL     1       6.501  -3.557  -1.317  1.00  0.00           O  
HETATM   22  C16 UNL     1       7.334  -1.760   0.017  1.00  0.00           C  
HETATM   23  O7  UNL     1       8.629  -2.196  -0.265  1.00  0.00           O  
HETATM   24  C17 UNL     1       7.052  -0.670   0.804  1.00  0.00           C  
HETATM   25  O8  UNL     1       8.105   0.040   1.351  1.00  0.00           O  
HETATM   26  C18 UNL     1       5.753  -0.280   1.053  1.00  0.00           C  
HETATM   27  C19 UNL     1       1.569   2.936   0.260  1.00  0.00           C  
HETATM   28  O9  UNL     1       2.922   3.132   0.629  1.00  0.00           O  
HETATM   29  C20 UNL     1       1.523   2.898  -1.225  1.00  0.00           C  
HETATM   30  O10 UNL     1       2.712   2.361  -1.748  1.00  0.00           O  
HETATM   31  C21 UNL     1       0.320   2.200  -1.795  1.00  0.00           C  
HETATM   32  O11 UNL     1       0.749   1.288  -2.757  1.00  0.00           O  
HETATM   33  C22 UNL     1      -3.356   1.114  -0.274  1.00  0.00           C  
HETATM   34  C23 UNL     1      -4.726   0.945  -0.080  1.00  0.00           C  
HETATM   35  H1  UNL     1      -8.091  -2.105   3.056  1.00  0.00           H  
HETATM   36  H2  UNL     1      -7.323  -3.345   1.925  1.00  0.00           H  
HETATM   37  H3  UNL     1      -6.341  -2.579   3.236  1.00  0.00           H  
HETATM   38  H4  UNL     1      -8.370  -1.391   0.230  1.00  0.00           H  
HETATM   39  H5  UNL     1      -6.856  -2.283  -0.294  1.00  0.00           H  
HETATM   40  H6  UNL     1      -7.360  -0.256  -1.639  1.00  0.00           H  
HETATM   41  H7  UNL     1      -7.279   0.716  -0.172  1.00  0.00           H  
HETATM   42  H8  UNL     1      -5.249  -1.546  -2.227  1.00  0.00           H  
HETATM   43  H9  UNL     1      -2.774  -1.224  -2.564  1.00  0.00           H  
HETATM   44  H10 UNL     1      -0.966   2.046  -0.037  1.00  0.00           H  
HETATM   45  H11 UNL     1       0.063   2.018   1.461  1.00  0.00           H  
HETATM   46  H12 UNL     1       2.142   1.948   2.757  1.00  0.00           H  
HETATM   47  H13 UNL     1       1.275   0.410   2.568  1.00  0.00           H  
HETATM   48  H14 UNL     1       4.102  -2.606  -0.689  1.00  0.00           H  
HETATM   49  H15 UNL     1       7.450  -3.829  -1.489  1.00  0.00           H  
HETATM   50  H16 UNL     1       9.455  -1.752   0.081  1.00  0.00           H  
HETATM   51  H17 UNL     1       9.076  -0.141   1.246  1.00  0.00           H  
HETATM   52  H18 UNL     1       5.511   0.582   1.675  1.00  0.00           H  
HETATM   53  H19 UNL     1       1.044   3.845   0.618  1.00  0.00           H  
HETATM   54  H20 UNL     1       3.512   2.471   0.180  1.00  0.00           H  
HETATM   55  H21 UNL     1       1.488   3.956  -1.616  1.00  0.00           H  
HETATM   56  H22 UNL     1       2.508   2.065  -2.669  1.00  0.00           H  
HETATM   57  H23 UNL     1      -0.386   2.891  -2.308  1.00  0.00           H  
HETATM   58  H24 UNL     1       0.413   0.373  -2.584  1.00  0.00           H  
HETATM   59  H25 UNL     1      -2.911   1.885   0.318  1.00  0.00           H  
HETATM   60  H26 UNL     1      -5.270   1.581   0.612  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    3    4
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7    7   34
CONECT    7    8   42
CONECT    8    9    9   43
CONECT    9   10   33
CONECT   10   11
CONECT   11   12   31   44
CONECT   12   13
CONECT   13   14   27   45
CONECT   14   15   46   47
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19   19   26
CONECT   19   20   48
CONECT   20   21   22   22
CONECT   21   49
CONECT   22   23   24
CONECT   23   50
CONECT   24   25   26   26
CONECT   25   51
CONECT   26   52
CONECT   27   28   29   53
CONECT   28   54
CONECT   29   30   31   55
CONECT   30   56
CONECT   31   32   57
CONECT   32   58
CONECT   33   34   34   59
CONECT   34   60
END

HMDB0030470
     RDKit          3D
Lindleyin
 60 62  0  0  0  0  0  0  0  0999 V2000
   -7.1627   -2.4216    2.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7899   -1.2624    1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1486   -0.3809    2.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2450   -1.3479    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8556   -0.2085   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3960   -0.0070   -0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6782   -0.7998   -1.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277   -0.6160   -1.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6399    0.3582   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    0.5142   -1.3471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388    1.4119   -0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742    0.7609    0.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0106    1.7016    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8980    1.1564    1.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0859    0.5756    1.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948   -0.5234    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065   -1.1188    0.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737   -0.9589    0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9387   -2.0511   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2514   -2.4587   -0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5009   -3.5571   -1.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3340   -1.7597    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6288   -2.1957   -0.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0518   -0.6696    0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1052    0.0404    1.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7528   -0.2798    1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.9359    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218    3.1324    0.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233    2.8983   -1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119    2.3610   -1.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197    2.2000   -1.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491    1.2876   -2.7573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560    1.1141   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7255    0.9455   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0906   -2.1055    3.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3232   -3.3447    1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3411   -2.5788    3.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3702   -1.3906    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8564   -2.2826   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3597   -0.2561   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2789    0.7156   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2493   -1.5459   -2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741   -1.2241   -2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    2.0464   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    2.0184    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421    1.9483    2.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747    0.4097    2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018   -2.6060   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4504   -3.8286   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4551   -1.7521    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0760   -0.1408    1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108    0.5823    1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443    3.8452    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5122    2.4709    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    3.9563   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076    2.0653   -2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865    2.8910   -2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    0.3732   -2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9105    1.8847    0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2702    1.5813    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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  9 33  1  0
 33 34  2  0
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 26 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
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  8 43  1  0
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 34 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isolindleyin	MeSH
{3,4,5-trihydroxy-6-[4-(3-oxobutyl)phenoxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₂₃H₂₆O₁₁

Average Molecular Weight

478.4459

Monoisotopic Molecular Weight

478.147511674

IUPAC Name

{3,4,5-trihydroxy-6-[4-(3-oxobutyl)phenoxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoate

Traditional Name

{3,4,5-trihydroxy-6-[4-(3-oxobutyl)phenoxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoate

CAS Registry Number

59282-56-3

SMILES

CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C=C1

InChI Identifier

InChI=1S/C23H26O11/c1-11(24)2-3-12-4-6-14(7-5-12)33-23-21(30)20(29)19(28)17(34-23)10-32-22(31)13-8-15(25)18(27)16(26)9-13/h4-9,17,19-21,23,25-30H,2-3,10H2,1H3

InChI Key

BJYRNIFAMMOVGW-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
O-glycosyl compound
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Phenoxy compound
Phenol ether
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Oxane
Monosaccharide
Benzenoid
Ketone
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxide
Carbonyl group
Hydrocarbon derivative
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030470)
Cytoplasm (HMDB: HMDB0030470)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030470)

Source

Endogenous

Endogenous (HMDB: HMDB0030470)

Plant

Plant (HMDB: HMDB0030470)

Exogenous

Food

Food (HMDB: HMDB0030470)

Vegetable

Stalk vegetable

Garden rhubarb (FooDB: FOOD00154)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

analgesic (HMDB: HMDB0030470)

Biological role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	210 - 211 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.58 g/L	ALOGPS
logP	1.22	ALOGPS
logP	1.4	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	8.11	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	115.41 m³·mol⁻¹	ChemAxon
Polarizability	47.23 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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]+	211.945	31661259
DarkChem	[M-H]-	206.438	31661259
DeepCCS	[M+H]+	205.821	30932474
DeepCCS	[M-H]-	203.423	30932474
DeepCCS	[M-2H]-	236.813	30932474
DeepCCS	[M+Na]+	213.318	30932474
AllCCS	[M+H]+	210.2	32859911
AllCCS	[M+H-H2O]+	208.3	32859911
AllCCS	[M+NH4]+	211.9	32859911
AllCCS	[M+Na]+	212.4	32859911
AllCCS	[M-H]-	204.1	32859911
AllCCS	[M+Na-2H]-	205.2	32859911
AllCCS	[M+HCOO]-	206.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lindleyin	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C=C1	5599.3	Standard polar	33892256
Lindleyin	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C=C1	4144.2	Standard non polar	33892256
Lindleyin	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C=C1	4304.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lindleyin,1TMS,isomer #1	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C=C1	4213.5	Semi standard non polar	33892256
Lindleyin,1TMS,isomer #2	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O)C=C1	4195.5	Semi standard non polar	33892256
Lindleyin,1TMS,isomer #3	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1	4235.0	Semi standard non polar	33892256
Lindleyin,1TMS,isomer #4	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1	4232.4	Semi standard non polar	33892256
Lindleyin,1TMS,isomer #5	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1	4237.7	Semi standard non polar	33892256
Lindleyin,1TMS,isomer #6	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C=C1)O[Si](C)(C)C	4481.2	Semi standard non polar	33892256
Lindleyin,1TMS,isomer #7	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C=C1)O[Si](C)(C)C	4274.1	Semi standard non polar	33892256
Lindleyin,2TMS,isomer #1	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C=C1	4105.4	Semi standard non polar	33892256
Lindleyin,2TMS,isomer #10	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1	4074.1	Semi standard non polar	33892256
Lindleyin,2TMS,isomer #11	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O)C=C1)O[Si](C)(C)C	4289.6	Semi standard non polar	33892256
Lindleyin,2TMS,isomer #12	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O)C=C1)O[Si](C)(C)C	4096.2	Semi standard non polar	33892256
Lindleyin,2TMS,isomer #13	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	4152.1	Semi standard non polar	33892256
Lindleyin,2TMS,isomer #14	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	4187.6	Semi standard non polar	33892256
Lindleyin,2TMS,isomer #15	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1)O[Si](C)(C)C	4339.8	Semi standard non polar	33892256
Lindleyin,2TMS,isomer #16	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1)O[Si](C)(C)C	4137.8	Semi standard non polar	33892256
Lindleyin,2TMS,isomer #17	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4151.2	Semi standard non polar	33892256
Lindleyin,2TMS,isomer #18	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C	4338.2	Semi standard non polar	33892256
Lindleyin,2TMS,isomer #19	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C	4118.1	Semi standard non polar	33892256
Lindleyin,2TMS,isomer #2	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C=C1	4064.1	Semi standard non polar	33892256
Lindleyin,2TMS,isomer #20	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	4363.1	Semi standard non polar	33892256
Lindleyin,2TMS,isomer #21	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	4162.4	Semi standard non polar	33892256
Lindleyin,2TMS,isomer #3	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1	4080.6	Semi standard non polar	33892256
Lindleyin,2TMS,isomer #4	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1	4053.6	Semi standard non polar	33892256
Lindleyin,2TMS,isomer #5	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1	4081.4	Semi standard non polar	33892256
Lindleyin,2TMS,isomer #6	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C=C1)O[Si](C)(C)C	4321.0	Semi standard non polar	33892256
Lindleyin,2TMS,isomer #7	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C=C1)O[Si](C)(C)C	4084.2	Semi standard non polar	33892256
Lindleyin,2TMS,isomer #8	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1	4085.2	Semi standard non polar	33892256
Lindleyin,2TMS,isomer #9	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1	4066.1	Semi standard non polar	33892256
Lindleyin,3TMS,isomer #1	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C=C1	3993.3	Semi standard non polar	33892256
Lindleyin,3TMS,isomer #10	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C=C1)O[Si](C)(C)C	4122.4	Semi standard non polar	33892256
Lindleyin,3TMS,isomer #11	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C=C1)O[Si](C)(C)C	3978.4	Semi standard non polar	33892256
Lindleyin,3TMS,isomer #12	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	4003.4	Semi standard non polar	33892256
Lindleyin,3TMS,isomer #13	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	4047.8	Semi standard non polar	33892256
Lindleyin,3TMS,isomer #14	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1)O[Si](C)(C)C	4155.8	Semi standard non polar	33892256
Lindleyin,3TMS,isomer #15	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1)O[Si](C)(C)C	3999.5	Semi standard non polar	33892256
Lindleyin,3TMS,isomer #16	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4004.0	Semi standard non polar	33892256
Lindleyin,3TMS,isomer #17	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C	4121.0	Semi standard non polar	33892256
Lindleyin,3TMS,isomer #18	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C	3967.3	Semi standard non polar	33892256
Lindleyin,3TMS,isomer #19	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	4174.8	Semi standard non polar	33892256
Lindleyin,3TMS,isomer #2	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1	4008.0	Semi standard non polar	33892256
Lindleyin,3TMS,isomer #20	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	4009.9	Semi standard non polar	33892256
Lindleyin,3TMS,isomer #21	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	4022.5	Semi standard non polar	33892256
Lindleyin,3TMS,isomer #22	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	4047.0	Semi standard non polar	33892256
Lindleyin,3TMS,isomer #23	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1)O[Si](C)(C)C	4151.2	Semi standard non polar	33892256
Lindleyin,3TMS,isomer #24	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1)O[Si](C)(C)C	4012.3	Semi standard non polar	33892256
Lindleyin,3TMS,isomer #25	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4008.2	Semi standard non polar	33892256
Lindleyin,3TMS,isomer #26	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C	4156.7	Semi standard non polar	33892256
Lindleyin,3TMS,isomer #27	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C	4013.1	Semi standard non polar	33892256
Lindleyin,3TMS,isomer #28	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	4148.6	Semi standard non polar	33892256
Lindleyin,3TMS,isomer #29	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	4001.8	Semi standard non polar	33892256
Lindleyin,3TMS,isomer #3	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1	3992.8	Semi standard non polar	33892256
Lindleyin,3TMS,isomer #30	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4150.5	Semi standard non polar	33892256
Lindleyin,3TMS,isomer #31	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C	4237.1	Semi standard non polar	33892256
Lindleyin,3TMS,isomer #32	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C	4091.2	Semi standard non polar	33892256
Lindleyin,3TMS,isomer #33	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	4298.9	Semi standard non polar	33892256
Lindleyin,3TMS,isomer #34	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	4143.4	Semi standard non polar	33892256
Lindleyin,3TMS,isomer #35	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	4247.6	Semi standard non polar	33892256
Lindleyin,3TMS,isomer #36	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	4097.0	Semi standard non polar	33892256
Lindleyin,3TMS,isomer #4	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1	3985.3	Semi standard non polar	33892256
Lindleyin,3TMS,isomer #5	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C=C1)O[Si](C)(C)C	4193.7	Semi standard non polar	33892256
Lindleyin,3TMS,isomer #6	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C=C1)O[Si](C)(C)C	4027.5	Semi standard non polar	33892256
Lindleyin,3TMS,isomer #7	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1	3974.1	Semi standard non polar	33892256
Lindleyin,3TMS,isomer #8	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1	3959.3	Semi standard non polar	33892256
Lindleyin,3TMS,isomer #9	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1	3958.6	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #1	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1	3949.0	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #10	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3965.3	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #11	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C	4094.0	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #12	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C	3969.9	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #13	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	4090.1	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #14	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	3954.6	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #15	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3950.4	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #16	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3968.2	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #17	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1)O[Si](C)(C)C	4061.4	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #18	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1)O[Si](C)(C)C	3932.2	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #19	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3935.9	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #2	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1	3934.9	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #20	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C	4063.5	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #21	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C	3935.3	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #22	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	4046.1	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #23	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	3922.6	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #24	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4021.6	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #25	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C	4074.3	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #26	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C	3964.6	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #27	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	4110.0	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #28	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	4008.8	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #29	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	4079.3	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #3	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1	3928.0	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #30	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	3968.3	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #31	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4004.4	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #32	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C	4107.4	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #33	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C	3982.8	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #34	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	4123.8	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #35	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	4008.3	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #36	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	4101.9	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #37	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	3975.7	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #38	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	4235.4	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #39	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	4116.9	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #4	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C=C1)O[Si](C)(C)C	4057.7	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #5	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C=C1)O[Si](C)(C)C	3938.6	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #6	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3980.9	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #7	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3991.3	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #8	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1)O[Si](C)(C)C	4102.7	Semi standard non polar	33892256
Lindleyin,4TMS,isomer #9	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1)O[Si](C)(C)C	3968.8	Semi standard non polar	33892256
Lindleyin,5TMS,isomer #1	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3949.3	Semi standard non polar	33892256
Lindleyin,5TMS,isomer #10	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3978.9	Semi standard non polar	33892256
Lindleyin,5TMS,isomer #11	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C	4078.0	Semi standard non polar	33892256
Lindleyin,5TMS,isomer #12	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C	3967.2	Semi standard non polar	33892256
Lindleyin,5TMS,isomer #13	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	4085.2	Semi standard non polar	33892256
Lindleyin,5TMS,isomer #14	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	3969.7	Semi standard non polar	33892256
Lindleyin,5TMS,isomer #15	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	4070.4	Semi standard non polar	33892256
Lindleyin,5TMS,isomer #16	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	3950.2	Semi standard non polar	33892256
Lindleyin,5TMS,isomer #17	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3949.6	Semi standard non polar	33892256
Lindleyin,5TMS,isomer #18	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C	4051.0	Semi standard non polar	33892256
Lindleyin,5TMS,isomer #19	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C	3935.0	Semi standard non polar	33892256
Lindleyin,5TMS,isomer #2	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3955.5	Semi standard non polar	33892256
Lindleyin,5TMS,isomer #20	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	4064.2	Semi standard non polar	33892256
Lindleyin,5TMS,isomer #21	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	3944.5	Semi standard non polar	33892256
Lindleyin,5TMS,isomer #22	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	4050.0	Semi standard non polar	33892256
Lindleyin,5TMS,isomer #23	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	3923.1	Semi standard non polar	33892256
Lindleyin,5TMS,isomer #24	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	4082.7	Semi standard non polar	33892256
Lindleyin,5TMS,isomer #25	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	3981.4	Semi standard non polar	33892256
Lindleyin,5TMS,isomer #26	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	4086.2	Semi standard non polar	33892256
Lindleyin,5TMS,isomer #27	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	3971.7	Semi standard non polar	33892256
Lindleyin,5TMS,isomer #3	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1)O[Si](C)(C)C	4044.7	Semi standard non polar	33892256
Lindleyin,5TMS,isomer #4	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1)O[Si](C)(C)C	3910.3	Semi standard non polar	33892256
Lindleyin,5TMS,isomer #5	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3934.5	Semi standard non polar	33892256
Lindleyin,5TMS,isomer #6	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C	4043.3	Semi standard non polar	33892256
Lindleyin,5TMS,isomer #7	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C	3921.3	Semi standard non polar	33892256
Lindleyin,5TMS,isomer #8	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	4038.1	Semi standard non polar	33892256
Lindleyin,5TMS,isomer #9	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	3910.8	Semi standard non polar	33892256
Lindleyin,1TBDMS,isomer #1	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O)C=C1	4480.7	Semi standard non polar	33892256
Lindleyin,1TBDMS,isomer #2	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2O)C=C1	4453.2	Semi standard non polar	33892256
Lindleyin,1TBDMS,isomer #3	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	4500.3	Semi standard non polar	33892256
Lindleyin,1TBDMS,isomer #4	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4510.6	Semi standard non polar	33892256
Lindleyin,1TBDMS,isomer #5	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4515.3	Semi standard non polar	33892256
Lindleyin,1TBDMS,isomer #6	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C=C1)O[Si](C)(C)C(C)(C)C	4737.5	Semi standard non polar	33892256
Lindleyin,1TBDMS,isomer #7	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C=C1)O[Si](C)(C)C(C)(C)C	4537.2	Semi standard non polar	33892256
Lindleyin,2TBDMS,isomer #1	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O)C=C1	4634.5	Semi standard non polar	33892256
Lindleyin,2TBDMS,isomer #10	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4600.9	Semi standard non polar	33892256
Lindleyin,2TBDMS,isomer #11	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2O)C=C1)O[Si](C)(C)C(C)(C)C	4800.7	Semi standard non polar	33892256
Lindleyin,2TBDMS,isomer #12	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2O)C=C1)O[Si](C)(C)C(C)(C)C	4626.1	Semi standard non polar	33892256
Lindleyin,2TBDMS,isomer #13	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4632.6	Semi standard non polar	33892256
Lindleyin,2TBDMS,isomer #14	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4682.4	Semi standard non polar	33892256
Lindleyin,2TBDMS,isomer #15	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1)O[Si](C)(C)C(C)(C)C	4831.0	Semi standard non polar	33892256
Lindleyin,2TBDMS,isomer #16	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1)O[Si](C)(C)C(C)(C)C	4615.0	Semi standard non polar	33892256
Lindleyin,2TBDMS,isomer #17	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4633.0	Semi standard non polar	33892256
Lindleyin,2TBDMS,isomer #18	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1)O[Si](C)(C)C(C)(C)C	4838.4	Semi standard non polar	33892256
Lindleyin,2TBDMS,isomer #19	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1)O[Si](C)(C)C(C)(C)C	4620.2	Semi standard non polar	33892256
Lindleyin,2TBDMS,isomer #2	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O)C=C1	4582.5	Semi standard non polar	33892256
Lindleyin,2TBDMS,isomer #20	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	4862.9	Semi standard non polar	33892256
Lindleyin,2TBDMS,isomer #21	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	4645.6	Semi standard non polar	33892256
Lindleyin,2TBDMS,isomer #3	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	4590.2	Semi standard non polar	33892256
Lindleyin,2TBDMS,isomer #4	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4583.0	Semi standard non polar	33892256
Lindleyin,2TBDMS,isomer #5	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4596.2	Semi standard non polar	33892256
Lindleyin,2TBDMS,isomer #6	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O)C=C1)O[Si](C)(C)C(C)(C)C	4815.2	Semi standard non polar	33892256
Lindleyin,2TBDMS,isomer #7	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O)C=C1)O[Si](C)(C)C(C)(C)C	4614.0	Semi standard non polar	33892256
Lindleyin,2TBDMS,isomer #8	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	4606.4	Semi standard non polar	33892256
Lindleyin,2TBDMS,isomer #9	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4599.8	Semi standard non polar	33892256
Lindleyin,3TBDMS,isomer #1	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[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)=C3)C(O)C(O)C2O)C=C1	4703.6	Semi standard non polar	33892256
Lindleyin,3TBDMS,isomer #10	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O)C=C1)O[Si](C)(C)C(C)(C)C	4879.0	Semi standard non polar	33892256
Lindleyin,3TBDMS,isomer #11	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O)C=C1)O[Si](C)(C)C(C)(C)C	4708.5	Semi standard non polar	33892256
Lindleyin,3TBDMS,isomer #12	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4708.6	Semi standard non polar	33892256
Lindleyin,3TBDMS,isomer #13	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4746.5	Semi standard non polar	33892256
Lindleyin,3TBDMS,isomer #14	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1)O[Si](C)(C)C(C)(C)C	4868.1	Semi standard non polar	33892256
Lindleyin,3TBDMS,isomer #15	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1)O[Si](C)(C)C(C)(C)C	4695.5	Semi standard non polar	33892256
Lindleyin,3TBDMS,isomer #16	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4705.4	Semi standard non polar	33892256
Lindleyin,3TBDMS,isomer #17	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1)O[Si](C)(C)C(C)(C)C	4865.1	Semi standard non polar	33892256
Lindleyin,3TBDMS,isomer #18	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1)O[Si](C)(C)C(C)(C)C	4689.6	Semi standard non polar	33892256
Lindleyin,3TBDMS,isomer #19	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	4885.5	Semi standard non polar	33892256
Lindleyin,3TBDMS,isomer #2	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	4749.7	Semi standard non polar	33892256
Lindleyin,3TBDMS,isomer #20	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	4699.1	Semi standard non polar	33892256
Lindleyin,3TBDMS,isomer #21	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4751.6	Semi standard non polar	33892256
Lindleyin,3TBDMS,isomer #22	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4788.0	Semi standard non polar	33892256
Lindleyin,3TBDMS,isomer #23	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1)O[Si](C)(C)C(C)(C)C	4916.6	Semi standard non polar	33892256
Lindleyin,3TBDMS,isomer #24	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1)O[Si](C)(C)C(C)(C)C	4751.7	Semi standard non polar	33892256
Lindleyin,3TBDMS,isomer #25	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4746.9	Semi standard non polar	33892256
Lindleyin,3TBDMS,isomer #26	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1)O[Si](C)(C)C(C)(C)C	4929.4	Semi standard non polar	33892256
Lindleyin,3TBDMS,isomer #27	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1)O[Si](C)(C)C(C)(C)C	4746.1	Semi standard non polar	33892256
Lindleyin,3TBDMS,isomer #28	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	4912.6	Semi standard non polar	33892256
Lindleyin,3TBDMS,isomer #29	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	4744.6	Semi standard non polar	33892256
Lindleyin,3TBDMS,isomer #3	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4745.6	Semi standard non polar	33892256
Lindleyin,3TBDMS,isomer #30	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4789.3	Semi standard non polar	33892256
Lindleyin,3TBDMS,isomer #31	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1)O[Si](C)(C)C(C)(C)C	4891.9	Semi standard non polar	33892256
Lindleyin,3TBDMS,isomer #32	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1)O[Si](C)(C)C(C)(C)C	4730.6	Semi standard non polar	33892256
Lindleyin,3TBDMS,isomer #33	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	4944.4	Semi standard non polar	33892256
Lindleyin,3TBDMS,isomer #34	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	4781.4	Semi standard non polar	33892256
Lindleyin,3TBDMS,isomer #35	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	4907.1	Semi standard non polar	33892256
Lindleyin,3TBDMS,isomer #36	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	4742.9	Semi standard non polar	33892256
Lindleyin,3TBDMS,isomer #4	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4744.4	Semi standard non polar	33892256
Lindleyin,3TBDMS,isomer #5	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O)C=C1)O[Si](C)(C)C(C)(C)C	4938.6	Semi standard non polar	33892256
Lindleyin,3TBDMS,isomer #6	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O)C=C1)O[Si](C)(C)C(C)(C)C	4763.8	Semi standard non polar	33892256
Lindleyin,3TBDMS,isomer #7	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	4693.8	Semi standard non polar	33892256
Lindleyin,3TBDMS,isomer #8	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4689.4	Semi standard non polar	33892256
Lindleyin,3TBDMS,isomer #9	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4690.6	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 - Lindleyin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-5892600000-be7ce827b18bccbc8d96	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lindleyin GC-MS (3 TMS) - 70eV, Positive	splash10-016u-6257009000-d4f8d8339038a125bf0a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lindleyin 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 - Lindleyin 10V, Positive-QTOF	splash10-02vj-0901400000-62ea819d7f47c3076d6f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lindleyin 20V, Positive-QTOF	splash10-014j-0900000000-e9c0bbbfb642215744a0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lindleyin 40V, Positive-QTOF	splash10-0fr2-0900000000-4d20dbebf42c4b2293e3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lindleyin 10V, Negative-QTOF	splash10-02di-0910400000-19f8b96590416e190bdb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lindleyin 20V, Negative-QTOF	splash10-03xr-0900000000-9fef125fa190409af411	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lindleyin 40V, Negative-QTOF	splash10-0900-2900000000-d4a63883c3702595e95a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lindleyin 10V, Negative-QTOF	splash10-004i-0200900000-b4cfd342bf0eae4ae84b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lindleyin 20V, Negative-QTOF	splash10-0929-1912500000-3bb20ad8f95180fad916	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lindleyin 40V, Negative-QTOF	splash10-014i-3900100000-b1dc74178602bbbd0c77	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lindleyin 10V, Positive-QTOF	splash10-0002-0901400000-282802d7dc6f6717cbe6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lindleyin 20V, Positive-QTOF	splash10-0002-0921100000-b0afaa9698127b63a66d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lindleyin 40V, Positive-QTOF	splash10-0pba-1900000000-d0efb2928246dba71c0a	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

FDB002339

KNApSAcK ID

C00037422

Chemspider ID

26502074

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14345581

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Lindleyin (HMDB0030470)

MOL for HMDB0030470 (Lindleyin)

3D MOL for HMDB0030470 (Lindleyin)

3D SDF for HMDB0030470 (Lindleyin)

3D-SDF for HMDB0030470 (Lindleyin)

PDB for HMDB0030470 (Lindleyin)

3D PDB for HMDB0030470 (Lindleyin)

SMILES for HMDB0030470 (Lindleyin)

INCHI for HMDB0030470 (Lindleyin)

Structure for HMDB0030470 (Lindleyin)

3D Structure for HMDB0030470 (Lindleyin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra