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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:48:33 UTC

Update Date

2022-03-07 02:56:11 UTC

HMDB ID

HMDB0039378

Secondary Accession Numbers

HMDB39378

Metabolite Identification

Common Name

Isolindleyin

Description

Isolindleyin 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. Isolindleyin has been detected, but not quantified in, garden rhubarbs (Rheum rhabarbarum) and green vegetables. This could make isolindleyin a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Isolindleyin.

Structure

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


  Mrv0541 05061311042D          

 34 36  0  0  0  0            999 V2000
   -2.1434   -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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    0.0000    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
   -2.1434    7.0125    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
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    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
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    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
    0.0000    5.7750    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
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    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    4.5375    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
  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 10  1  0  0  0  0
 25 11  2  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31 22  2  0  0  0  0
 32 14  1  0  0  0  0
 32 23  1  0  0  0  0
 33 17  1  0  0  0  0
 33 23  1  0  0  0  0
 34 21  1  0  0  0  0
 34 22  1  0  0  0  0
M  END

HMDB0039378
     RDKit          3D
Isolindleyin
 60 62  0  0  0  0  0  0  0  0999 V2000
    7.6792    2.8783   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6786    2.1539   -1.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6542    2.3931   -2.8373 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    1.1635   -1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    1.6214   -1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452    0.7492   -0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262   -0.2632   -1.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966   -1.1145   -1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780   -0.9542   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651   -1.8284    0.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -1.8693    1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4696   -3.1058    1.9264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035   -4.1642    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192   -5.4525    1.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8080   -5.5917    2.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116   -4.1232    0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9144   -4.0813    2.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059   -2.8231    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847   -2.7836   -1.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887   -1.7070    0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629   -0.4453    0.5646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907    0.4549    1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852    0.0944    2.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302    1.7677    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4728    2.5862    1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8151    3.8286    0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6716    4.6670    1.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3053    4.2954   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6804    5.5604   -0.8192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4547    3.4571   -1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146    3.8430   -2.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126    2.1927   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051    0.0600    0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408    0.9241    0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6338    2.3292   -0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2909    3.0678    0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9201    3.8803   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9310    0.1594   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9113    1.0636   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007    2.6810   -1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741    1.6986   -2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2751   -0.4469   -2.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538   -1.9131   -2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3261   -1.0990    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137   -4.1360    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280   -5.5384    2.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365   -6.3351    1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548   -4.8377    1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -5.0139    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8725   -4.2880    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072   -2.7093    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140   -2.9885   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785   -1.8824    1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8774    2.2377    2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9032    5.5597    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3381    5.9189   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229    4.7283   -2.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506    1.5440   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    0.2108    1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9662    1.7251    0.9267 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
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
  9 33  1  0
 33 34  2  0
 34  6  1  0
 20 11  1  0
 32 24  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
 15 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 25 54  1  0
 27 55  1  0
 29 56  1  0
 31 57  1  0
 32 58  1  0
 33 59  1  0
 34 60  1  0
M  END


  Mrv0541 05061311042D          

 34 36  0  0  0  0            999 V2000
   -2.1434   -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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    0.0000    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
   -2.1434    7.0125    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
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    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
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    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
    0.0000    5.7750    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
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    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    4.5375    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
  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 10  1  0  0  0  0
 25 11  2  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31 22  2  0  0  0  0
 32 14  1  0  0  0  0
 32 23  1  0  0  0  0
 33 17  1  0  0  0  0
 33 23  1  0  0  0  0
 34 21  1  0  0  0  0
 34 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039378

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1

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

> <INCHI_KEY>
KHUVRRVIZOSFTI-UHFFFAOYSA-N

> <FORMULA>
C23H26O11

> <MOLECULAR_WEIGHT>
478.4459

> <EXACT_MASS>
478.147511674

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
47.99544051170743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(3-oxobutyl)phenoxy]oxan-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
1.3981587616666666

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.270502199273109

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.101384822424961

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092991424946

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
115.40769999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(3-oxobutyl)phenoxy]oxan-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039378
     RDKit          3D
Isolindleyin
 60 62  0  0  0  0  0  0  0  0999 V2000
    7.6792    2.8783   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6786    2.1539   -1.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6542    2.3931   -2.8373 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    1.1635   -1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    1.6214   -1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452    0.7492   -0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262   -0.2632   -1.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966   -1.1145   -1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780   -0.9542   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651   -1.8284    0.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -1.8693    1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4696   -3.1058    1.9264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035   -4.1642    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192   -5.4525    1.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8080   -5.5917    2.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116   -4.1232    0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9144   -4.0813    2.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059   -2.8231    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847   -2.7836   -1.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887   -1.7070    0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629   -0.4453    0.5646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907    0.4549    1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852    0.0944    2.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302    1.7677    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4728    2.5862    1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8151    3.8286    0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6716    4.6670    1.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3053    4.2954   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6804    5.5604   -0.8192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4547    3.4571   -1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146    3.8430   -2.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126    2.1927   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051    0.0600    0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408    0.9241    0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6338    2.3292   -0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2909    3.0678    0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9201    3.8803   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9310    0.1594   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9113    1.0636   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007    2.6810   -1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741    1.6986   -2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2751   -0.4469   -2.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538   -1.9131   -2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3261   -1.0990    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137   -4.1360    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280   -5.5384    2.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365   -6.3351    1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548   -4.8377    1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -5.0139    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8725   -4.2880    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072   -2.7093    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140   -2.9885   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785   -1.8824    1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8774    2.2377    2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9032    5.5597    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3381    5.9189   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229    4.7283   -2.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506    1.5440   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    0.2108    1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9662    1.7251    0.9267 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
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
  9 33  1  0
 33 34  2  0
 34  6  1  0
 20 11  1  0
 32 24  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
 15 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 25 54  1  0
 27 55  1  0
 29 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      -4.001  -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      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   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       0.000   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      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   8.470   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      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.668  13.090   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.001  17.710   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -6.668  16.170   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.334  11.550   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   24                                                       
CONECT   11    1    2   25                                                  
CONECT   12    3    4    5                                                  
CONECT   13    8    9   22                                                  
CONECT   14    6    7   32                                                  
CONECT   15    8   18   26                                                  
CONECT   16    9   18   27                                                  
CONECT   17   10   19   33                                                  
CONECT   18   15   16   28                                                  
CONECT   19   17   20   29                                                  
CONECT   20   19   21   30                                                  
CONECT   21   20   23   34                                                  
CONECT   22   13   31   34                                                  
CONECT   23   21   32   33                                                  
CONECT   24   10                                                            
CONECT   25   11                                                            
CONECT   26   15                                                            
CONECT   27   16                                                            
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   20                                                            
CONECT   31   22                                                            
CONECT   32   14   23                                                       
CONECT   33   17   23                                                       
CONECT   34   21   22                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0039378
HETATM    1  C1  UNL     1       7.679   2.878  -0.799  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.679   2.154  -1.635  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.654   2.393  -2.837  1.00  0.00           O  
HETATM    4  C3  UNL     1       5.716   1.163  -1.077  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.333   1.621  -1.441  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.245   0.749  -0.972  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.826  -0.263  -1.808  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.797  -1.115  -1.429  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.178  -0.954  -0.205  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.165  -1.828   0.109  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.602  -1.869   1.253  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.470  -3.106   1.926  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.804  -4.164   1.087  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.519  -5.452   1.812  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.808  -5.592   2.175  1.00  0.00           O  
HETATM   16  C12 UNL     1      -2.312  -4.123   0.823  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.914  -4.081   2.085  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.606  -2.823   0.105  1.00  0.00           C  
HETATM   19  O6  UNL     1      -2.085  -2.784  -1.164  1.00  0.00           O  
HETATM   20  C14 UNL     1      -2.089  -1.707   0.993  1.00  0.00           C  
HETATM   21  O7  UNL     1      -2.463  -0.445   0.565  1.00  0.00           O  
HETATM   22  C15 UNL     1      -3.291   0.455   1.173  1.00  0.00           C  
HETATM   23  O8  UNL     1      -3.785   0.094   2.277  1.00  0.00           O  
HETATM   24  C16 UNL     1      -3.630   1.768   0.646  1.00  0.00           C  
HETATM   25  C17 UNL     1      -4.473   2.586   1.332  1.00  0.00           C  
HETATM   26  C18 UNL     1      -4.815   3.829   0.850  1.00  0.00           C  
HETATM   27  O9  UNL     1      -5.672   4.667   1.542  1.00  0.00           O  
HETATM   28  C19 UNL     1      -4.305   4.295  -0.370  1.00  0.00           C  
HETATM   29  O10 UNL     1      -4.680   5.560  -0.819  1.00  0.00           O  
HETATM   30  C20 UNL     1      -3.455   3.457  -1.051  1.00  0.00           C  
HETATM   31  O11 UNL     1      -2.915   3.843  -2.252  1.00  0.00           O  
HETATM   32  C21 UNL     1      -3.113   2.193  -0.550  1.00  0.00           C  
HETATM   33  C22 UNL     1       1.605   0.060   0.622  1.00  0.00           C  
HETATM   34  C23 UNL     1       2.641   0.924   0.253  1.00  0.00           C  
HETATM   35  H1  UNL     1       8.634   2.329  -0.706  1.00  0.00           H  
HETATM   36  H2  UNL     1       7.291   3.068   0.219  1.00  0.00           H  
HETATM   37  H3  UNL     1       7.920   3.880  -1.241  1.00  0.00           H  
HETATM   38  H4  UNL     1       5.931   0.159  -1.549  1.00  0.00           H  
HETATM   39  H5  UNL     1       5.911   1.064  -0.011  1.00  0.00           H  
HETATM   40  H6  UNL     1       4.201   2.681  -1.072  1.00  0.00           H  
HETATM   41  H7  UNL     1       4.274   1.699  -2.544  1.00  0.00           H  
HETATM   42  H8  UNL     1       3.275  -0.447  -2.795  1.00  0.00           H  
HETATM   43  H9  UNL     1       1.454  -1.913  -2.066  1.00  0.00           H  
HETATM   44  H10 UNL     1      -0.326  -1.099   1.980  1.00  0.00           H  
HETATM   45  H11 UNL     1      -0.214  -4.136   0.176  1.00  0.00           H  
HETATM   46  H12 UNL     1      -1.128  -5.538   2.740  1.00  0.00           H  
HETATM   47  H13 UNL     1      -0.836  -6.335   1.197  1.00  0.00           H  
HETATM   48  H14 UNL     1       1.355  -4.838   1.878  1.00  0.00           H  
HETATM   49  H15 UNL     1      -2.615  -5.014   0.241  1.00  0.00           H  
HETATM   50  H16 UNL     1      -3.873  -4.288   2.083  1.00  0.00           H  
HETATM   51  H17 UNL     1      -3.707  -2.709   0.056  1.00  0.00           H  
HETATM   52  H18 UNL     1      -2.714  -2.988  -1.896  1.00  0.00           H  
HETATM   53  H19 UNL     1      -2.578  -1.882   1.974  1.00  0.00           H  
HETATM   54  H20 UNL     1      -4.877   2.238   2.285  1.00  0.00           H  
HETATM   55  H21 UNL     1      -5.903   5.560   1.170  1.00  0.00           H  
HETATM   56  H22 UNL     1      -4.338   5.919  -1.677  1.00  0.00           H  
HETATM   57  H23 UNL     1      -3.123   4.728  -2.657  1.00  0.00           H  
HETATM   58  H24 UNL     1      -2.451   1.544  -1.082  1.00  0.00           H  
HETATM   59  H25 UNL     1       1.142   0.211   1.585  1.00  0.00           H  
HETATM   60  H26 UNL     1       2.966   1.725   0.927  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   20   44
CONECT   12   13
CONECT   13   14   16   45
CONECT   14   15   46   47
CONECT   15   48
CONECT   16   17   18   49
CONECT   17   50
CONECT   18   19   20   51
CONECT   19   52
CONECT   20   21   53
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   25   25   32
CONECT   25   26   54
CONECT   26   27   28   28
CONECT   27   55
CONECT   28   29   30
CONECT   29   56
CONECT   30   31   32   32
CONECT   31   57
CONECT   32   58
CONECT   33   34   34   59
CONECT   34   60
END

HMDB0039378
     RDKit          3D
Isolindleyin
 60 62  0  0  0  0  0  0  0  0999 V2000
    7.6792    2.8783   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6786    2.1539   -1.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6542    2.3931   -2.8373 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    1.1635   -1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    1.6214   -1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452    0.7492   -0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262   -0.2632   -1.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966   -1.1145   -1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780   -0.9542   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651   -1.8284    0.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -1.8693    1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4696   -3.1058    1.9264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035   -4.1642    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192   -5.4525    1.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8080   -5.5917    2.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116   -4.1232    0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9144   -4.0813    2.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059   -2.8231    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847   -2.7836   -1.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887   -1.7070    0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629   -0.4453    0.5646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907    0.4549    1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852    0.0944    2.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302    1.7677    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4728    2.5862    1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8151    3.8286    0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6716    4.6670    1.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3053    4.2954   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6804    5.5604   -0.8192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4547    3.4571   -1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146    3.8430   -2.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126    2.1927   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051    0.0600    0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408    0.9241    0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6338    2.3292   -0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2909    3.0678    0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9201    3.8803   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9310    0.1594   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9113    1.0636   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007    2.6810   -1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741    1.6986   -2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2751   -0.4469   -2.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538   -1.9131   -2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3261   -1.0990    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137   -4.1360    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280   -5.5384    2.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365   -6.3351    1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548   -4.8377    1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -5.0139    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8725   -4.2880    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072   -2.7093    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140   -2.9885   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785   -1.8824    1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8774    2.2377    2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9032    5.5597    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3381    5.9189   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229    4.7283   -2.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506    1.5440   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    0.2108    1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9662    1.7251    0.9267 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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 32 24  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,5-Dihydroxy-6-(hydroxymethyl)-2-[4-(3-oxobutyl)phenoxy]oxan-3-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₂₃H₂₆O₁₁

Average Molecular Weight

478.4459

Monoisotopic Molecular Weight

478.147511674

IUPAC Name

4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(3-oxobutyl)phenoxy]oxan-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(3-oxobutyl)phenoxy]oxan-3-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

87075-18-1

SMILES

CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1

InChI Identifier

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

InChI Key

KHUVRRVIZOSFTI-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
Monosaccharide
Monocyclic benzene moiety
Oxane
Benzenoid
Ketone
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Primary alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039378)

Biofluid or Excreta

Urine (HMDB: HMDB0039378)

Cellular substructure

Extracellular (HMDB: HMDB0039378)
Cytoplasm (HMDB: HMDB0039378)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039378)

Source

Endogenous

Endogenous (HMDB: HMDB0039378)

Plant

Plant (HMDB: HMDB0039378)

Animal

Animal (HMDB: HMDB0039378)

Exogenous

Food

Food (HMDB: HMDB0039378)

Vegetable

Stalk vegetable

Garden rhubarb (FooDB: FOOD00154)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039378)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039378)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039378)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039378)

Nutrient

Nutrient (HMDB: HMDB0039378)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.75 g/L	ALOGPS
logP	1.3	ALOGPS
logP	1.4	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-3	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	48 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]+	212.203	31661259
DarkChem	[M-H]-	207.111	31661259
DeepCCS	[M+H]+	203.883	30932474
DeepCCS	[M-H]-	201.496	30932474
DeepCCS	[M-2H]-	234.38	30932474
DeepCCS	[M+Na]+	210.656	30932474
AllCCS	[M+H]+	210.0	32859911
AllCCS	[M+H-H2O]+	208.1	32859911
AllCCS	[M+NH4]+	211.8	32859911
AllCCS	[M+Na]+	212.3	32859911
AllCCS	[M-H]-	204.2	32859911
AllCCS	[M+Na-2H]-	205.2	32859911
AllCCS	[M+HCOO]-	206.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isolindleyin	CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5166.3	Standard polar	33892256
Isolindleyin	CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	4160.6	Standard non polar	33892256
Isolindleyin	CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	4243.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isolindleyin,1TMS,isomer #1	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	4218.5	Semi standard non polar	33892256
Isolindleyin,1TMS,isomer #2	CC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	4181.7	Semi standard non polar	33892256
Isolindleyin,1TMS,isomer #3	CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	4202.2	Semi standard non polar	33892256
Isolindleyin,1TMS,isomer #4	CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1	4156.7	Semi standard non polar	33892256
Isolindleyin,1TMS,isomer #5	CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1	4159.7	Semi standard non polar	33892256
Isolindleyin,1TMS,isomer #6	CC(=CCC1=CC=C(OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	4468.5	Semi standard non polar	33892256
Isolindleyin,1TMS,isomer #7	C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	4219.0	Semi standard non polar	33892256
Isolindleyin,2TMS,isomer #1	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	4159.9	Semi standard non polar	33892256
Isolindleyin,2TMS,isomer #10	CC(=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	4288.3	Semi standard non polar	33892256
Isolindleyin,2TMS,isomer #11	C=C(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	4082.1	Semi standard non polar	33892256
Isolindleyin,2TMS,isomer #12	CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1	4028.6	Semi standard non polar	33892256
Isolindleyin,2TMS,isomer #13	CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1	4046.3	Semi standard non polar	33892256
Isolindleyin,2TMS,isomer #14	CC(=CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	4309.5	Semi standard non polar	33892256
Isolindleyin,2TMS,isomer #15	C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	4092.5	Semi standard non polar	33892256
Isolindleyin,2TMS,isomer #16	CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1	4027.2	Semi standard non polar	33892256
Isolindleyin,2TMS,isomer #17	CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1	4006.4	Semi standard non polar	33892256
Isolindleyin,2TMS,isomer #18	CC(=CCC1=CC=C(OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	4271.3	Semi standard non polar	33892256
Isolindleyin,2TMS,isomer #19	C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	4021.4	Semi standard non polar	33892256
Isolindleyin,2TMS,isomer #2	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	4120.3	Semi standard non polar	33892256
Isolindleyin,2TMS,isomer #20	CC(=CCC1=CC=C(OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C	4243.6	Semi standard non polar	33892256
Isolindleyin,2TMS,isomer #21	C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C	4030.1	Semi standard non polar	33892256
Isolindleyin,2TMS,isomer #3	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1	4044.1	Semi standard non polar	33892256
Isolindleyin,2TMS,isomer #4	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1	4037.2	Semi standard non polar	33892256
Isolindleyin,2TMS,isomer #5	CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	4338.1	Semi standard non polar	33892256
Isolindleyin,2TMS,isomer #6	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	4109.8	Semi standard non polar	33892256
Isolindleyin,2TMS,isomer #7	CC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	4090.3	Semi standard non polar	33892256
Isolindleyin,2TMS,isomer #8	CC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1	4014.7	Semi standard non polar	33892256
Isolindleyin,2TMS,isomer #9	CC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1	4029.5	Semi standard non polar	33892256
Isolindleyin,3TMS,isomer #1	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	4096.9	Semi standard non polar	33892256
Isolindleyin,3TMS,isomer #10	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1	3939.2	Semi standard non polar	33892256
Isolindleyin,3TMS,isomer #11	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1	3910.9	Semi standard non polar	33892256
Isolindleyin,3TMS,isomer #12	CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	4125.4	Semi standard non polar	33892256
Isolindleyin,3TMS,isomer #13	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	3957.0	Semi standard non polar	33892256
Isolindleyin,3TMS,isomer #14	CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C	4095.4	Semi standard non polar	33892256
Isolindleyin,3TMS,isomer #15	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C	3943.1	Semi standard non polar	33892256
Isolindleyin,3TMS,isomer #16	CC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1	3934.8	Semi standard non polar	33892256
Isolindleyin,3TMS,isomer #17	CC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1	3949.8	Semi standard non polar	33892256
Isolindleyin,3TMS,isomer #18	CC(=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	4195.3	Semi standard non polar	33892256
Isolindleyin,3TMS,isomer #19	C=C(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	4021.0	Semi standard non polar	33892256
Isolindleyin,3TMS,isomer #2	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1	4008.8	Semi standard non polar	33892256
Isolindleyin,3TMS,isomer #20	CC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1	3934.9	Semi standard non polar	33892256
Isolindleyin,3TMS,isomer #21	CC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1	3923.6	Semi standard non polar	33892256
Isolindleyin,3TMS,isomer #22	CC(=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	4098.0	Semi standard non polar	33892256
Isolindleyin,3TMS,isomer #23	C=C(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	3933.9	Semi standard non polar	33892256
Isolindleyin,3TMS,isomer #24	CC(=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C	4096.5	Semi standard non polar	33892256
Isolindleyin,3TMS,isomer #25	C=C(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C	3954.0	Semi standard non polar	33892256
Isolindleyin,3TMS,isomer #26	CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1	3938.6	Semi standard non polar	33892256
Isolindleyin,3TMS,isomer #27	CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1	3921.5	Semi standard non polar	33892256
Isolindleyin,3TMS,isomer #28	CC(=CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	4105.1	Semi standard non polar	33892256
Isolindleyin,3TMS,isomer #29	C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	3931.0	Semi standard non polar	33892256
Isolindleyin,3TMS,isomer #3	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1	4017.1	Semi standard non polar	33892256
Isolindleyin,3TMS,isomer #30	CC(=CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C	4113.2	Semi standard non polar	33892256
Isolindleyin,3TMS,isomer #31	C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C	3960.1	Semi standard non polar	33892256
Isolindleyin,3TMS,isomer #32	CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1	3918.8	Semi standard non polar	33892256
Isolindleyin,3TMS,isomer #33	CC(=CCC1=CC=C(OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	4123.7	Semi standard non polar	33892256
Isolindleyin,3TMS,isomer #34	C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	3941.8	Semi standard non polar	33892256
Isolindleyin,3TMS,isomer #35	CC(=CCC1=CC=C(OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	4076.0	Semi standard non polar	33892256
Isolindleyin,3TMS,isomer #36	C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	3904.6	Semi standard non polar	33892256
Isolindleyin,3TMS,isomer #4	CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	4260.9	Semi standard non polar	33892256
Isolindleyin,3TMS,isomer #5	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	4100.3	Semi standard non polar	33892256
Isolindleyin,3TMS,isomer #6	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1	3956.7	Semi standard non polar	33892256
Isolindleyin,3TMS,isomer #7	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1	3973.2	Semi standard non polar	33892256
Isolindleyin,3TMS,isomer #8	CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	4210.4	Semi standard non polar	33892256
Isolindleyin,3TMS,isomer #9	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	4041.7	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #1	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1	3968.2	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #10	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C	3956.8	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #11	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1	3922.4	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #12	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1	3893.7	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #13	CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	4036.6	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #14	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	3913.4	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #15	CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C	4052.1	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #16	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C	3921.7	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #17	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1	3881.1	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #18	CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	4039.3	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #19	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	3905.3	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #2	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1	3960.1	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #20	CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	3998.7	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #21	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	3868.5	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #22	CC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1	3875.6	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #23	CC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1	3869.1	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #24	CC(=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	4017.6	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #25	C=C(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	3891.8	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #26	CC(=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C	4009.7	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #27	C=C(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C	3887.3	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #28	CC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1	3905.4	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #29	CC(=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	4030.8	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #3	CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	4181.9	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #30	C=C(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	3903.3	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #31	CC(=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	4010.1	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #32	C=C(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	3882.2	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #33	CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1	3894.6	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #34	CC(=CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	4034.8	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #35	C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	3902.3	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #36	CC(=CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	4008.8	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #37	C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	3876.5	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #38	CC(=CCC1=CC=C(OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	4015.8	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #39	C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	3878.4	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #4	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	4064.1	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #5	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1	3955.8	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #6	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1	3932.1	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #7	CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	4082.2	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #8	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	3966.3	Semi standard non polar	33892256
Isolindleyin,4TMS,isomer #9	CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C	4081.2	Semi standard non polar	33892256
Isolindleyin,5TMS,isomer #1	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1	3918.2	Semi standard non polar	33892256
Isolindleyin,5TMS,isomer #10	CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	4015.8	Semi standard non polar	33892256
Isolindleyin,5TMS,isomer #11	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	3896.9	Semi standard non polar	33892256
Isolindleyin,5TMS,isomer #12	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1	3892.2	Semi standard non polar	33892256
Isolindleyin,5TMS,isomer #13	CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	4009.5	Semi standard non polar	33892256
Isolindleyin,5TMS,isomer #14	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	3897.8	Semi standard non polar	33892256
Isolindleyin,5TMS,isomer #15	CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	3986.7	Semi standard non polar	33892256
Isolindleyin,5TMS,isomer #16	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	3874.5	Semi standard non polar	33892256
Isolindleyin,5TMS,isomer #17	CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	3977.4	Semi standard non polar	33892256
Isolindleyin,5TMS,isomer #18	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	3859.2	Semi standard non polar	33892256
Isolindleyin,5TMS,isomer #19	CC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1	3846.7	Semi standard non polar	33892256
Isolindleyin,5TMS,isomer #2	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1	3898.0	Semi standard non polar	33892256
Isolindleyin,5TMS,isomer #20	CC(=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	3960.5	Semi standard non polar	33892256
Isolindleyin,5TMS,isomer #21	C=C(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	3850.4	Semi standard non polar	33892256
Isolindleyin,5TMS,isomer #22	CC(=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	3944.6	Semi standard non polar	33892256
Isolindleyin,5TMS,isomer #23	C=C(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	3831.9	Semi standard non polar	33892256
Isolindleyin,5TMS,isomer #24	CC(=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	3989.8	Semi standard non polar	33892256
Isolindleyin,5TMS,isomer #25	C=C(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	3865.4	Semi standard non polar	33892256
Isolindleyin,5TMS,isomer #26	CC(=CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	3974.6	Semi standard non polar	33892256
Isolindleyin,5TMS,isomer #27	C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	3852.9	Semi standard non polar	33892256
Isolindleyin,5TMS,isomer #3	CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	4031.7	Semi standard non polar	33892256
Isolindleyin,5TMS,isomer #4	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	3919.2	Semi standard non polar	33892256
Isolindleyin,5TMS,isomer #5	CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C	4028.6	Semi standard non polar	33892256
Isolindleyin,5TMS,isomer #6	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C	3917.9	Semi standard non polar	33892256
Isolindleyin,5TMS,isomer #7	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1	3907.3	Semi standard non polar	33892256
Isolindleyin,5TMS,isomer #8	CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	4035.9	Semi standard non polar	33892256
Isolindleyin,5TMS,isomer #9	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	3917.7	Semi standard non polar	33892256
Isolindleyin,1TBDMS,isomer #1	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	4462.8	Semi standard non polar	33892256
Isolindleyin,1TBDMS,isomer #2	CC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	4456.1	Semi standard non polar	33892256
Isolindleyin,1TBDMS,isomer #3	CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	4467.1	Semi standard non polar	33892256
Isolindleyin,1TBDMS,isomer #4	CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4430.5	Semi standard non polar	33892256
Isolindleyin,1TBDMS,isomer #5	CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1	4411.4	Semi standard non polar	33892256
Isolindleyin,1TBDMS,isomer #6	CC(=CCC1=CC=C(OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	4714.5	Semi standard non polar	33892256
Isolindleyin,1TBDMS,isomer #7	C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	4485.6	Semi standard non polar	33892256
Isolindleyin,2TBDMS,isomer #1	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	4610.7	Semi standard non polar	33892256
Isolindleyin,2TBDMS,isomer #10	CC(=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	4776.5	Semi standard non polar	33892256
Isolindleyin,2TBDMS,isomer #11	C=C(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	4564.5	Semi standard non polar	33892256
Isolindleyin,2TBDMS,isomer #12	CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4546.7	Semi standard non polar	33892256
Isolindleyin,2TBDMS,isomer #13	CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1	4574.8	Semi standard non polar	33892256
Isolindleyin,2TBDMS,isomer #14	CC(=CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	4795.7	Semi standard non polar	33892256
Isolindleyin,2TBDMS,isomer #15	C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	4578.1	Semi standard non polar	33892256
Isolindleyin,2TBDMS,isomer #16	CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4578.1	Semi standard non polar	33892256
Isolindleyin,2TBDMS,isomer #17	CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4547.4	Semi standard non polar	33892256
Isolindleyin,2TBDMS,isomer #18	CC(=CCC1=CC=C(OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1)O[Si](C)(C)C(C)(C)C	4764.2	Semi standard non polar	33892256
Isolindleyin,2TBDMS,isomer #19	C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1)O[Si](C)(C)C(C)(C)C	4553.1	Semi standard non polar	33892256
Isolindleyin,2TBDMS,isomer #2	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	4585.1	Semi standard non polar	33892256
Isolindleyin,2TBDMS,isomer #20	CC(=CCC1=CC=C(OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	4758.4	Semi standard non polar	33892256
Isolindleyin,2TBDMS,isomer #21	C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	4570.5	Semi standard non polar	33892256
Isolindleyin,2TBDMS,isomer #3	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4529.6	Semi standard non polar	33892256
Isolindleyin,2TBDMS,isomer #4	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1	4543.3	Semi standard non polar	33892256
Isolindleyin,2TBDMS,isomer #5	CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	4811.4	Semi standard non polar	33892256
Isolindleyin,2TBDMS,isomer #6	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	4586.5	Semi standard non polar	33892256
Isolindleyin,2TBDMS,isomer #7	CC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	4555.9	Semi standard non polar	33892256
Isolindleyin,2TBDMS,isomer #8	CC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4527.6	Semi standard non polar	33892256
Isolindleyin,2TBDMS,isomer #9	CC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1	4556.3	Semi standard non polar	33892256
Isolindleyin,3TBDMS,isomer #1	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	4732.7	Semi standard non polar	33892256
Isolindleyin,3TBDMS,isomer #10	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4683.7	Semi standard non polar	33892256
Isolindleyin,3TBDMS,isomer #11	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4641.5	Semi standard non polar	33892256
Isolindleyin,3TBDMS,isomer #12	CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1)O[Si](C)(C)C(C)(C)C	4834.4	Semi standard non polar	33892256
Isolindleyin,3TBDMS,isomer #13	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1)O[Si](C)(C)C(C)(C)C	4644.0	Semi standard non polar	33892256
Isolindleyin,3TBDMS,isomer #14	CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	4859.5	Semi standard non polar	33892256
Isolindleyin,3TBDMS,isomer #15	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	4687.5	Semi standard non polar	33892256
Isolindleyin,3TBDMS,isomer #16	CC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4623.4	Semi standard non polar	33892256
Isolindleyin,3TBDMS,isomer #17	CC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1	4674.2	Semi standard non polar	33892256
Isolindleyin,3TBDMS,isomer #18	CC(=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	4845.0	Semi standard non polar	33892256
Isolindleyin,3TBDMS,isomer #19	C=C(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	4662.4	Semi standard non polar	33892256
Isolindleyin,3TBDMS,isomer #2	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4698.1	Semi standard non polar	33892256
Isolindleyin,3TBDMS,isomer #20	CC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4689.2	Semi standard non polar	33892256
Isolindleyin,3TBDMS,isomer #21	CC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4639.1	Semi standard non polar	33892256
Isolindleyin,3TBDMS,isomer #22	CC(=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1)O[Si](C)(C)C(C)(C)C	4818.6	Semi standard non polar	33892256
Isolindleyin,3TBDMS,isomer #23	C=C(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1)O[Si](C)(C)C(C)(C)C	4638.0	Semi standard non polar	33892256
Isolindleyin,3TBDMS,isomer #24	CC(=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	4857.1	Semi standard non polar	33892256
Isolindleyin,3TBDMS,isomer #25	C=C(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	4692.7	Semi standard non polar	33892256
Isolindleyin,3TBDMS,isomer #26	CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4702.8	Semi standard non polar	33892256
Isolindleyin,3TBDMS,isomer #27	CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4649.9	Semi standard non polar	33892256
Isolindleyin,3TBDMS,isomer #28	CC(=CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1)O[Si](C)(C)C(C)(C)C	4839.3	Semi standard non polar	33892256
Isolindleyin,3TBDMS,isomer #29	C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1)O[Si](C)(C)C(C)(C)C	4655.5	Semi standard non polar	33892256
Isolindleyin,3TBDMS,isomer #3	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1	4735.1	Semi standard non polar	33892256
Isolindleyin,3TBDMS,isomer #30	CC(=CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	4877.0	Semi standard non polar	33892256
Isolindleyin,3TBDMS,isomer #31	C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	4703.5	Semi standard non polar	33892256
Isolindleyin,3TBDMS,isomer #32	CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2OC(=O)C2=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)=C2)C=C1	4657.5	Semi standard non polar	33892256
Isolindleyin,3TBDMS,isomer #33	CC(=CCC1=CC=C(OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1)O[Si](C)(C)C(C)(C)C	4879.3	Semi standard non polar	33892256
Isolindleyin,3TBDMS,isomer #34	C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1)O[Si](C)(C)C(C)(C)C	4700.9	Semi standard non polar	33892256
Isolindleyin,3TBDMS,isomer #35	CC(=CCC1=CC=C(OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1)O[Si](C)(C)C(C)(C)C	4832.2	Semi standard non polar	33892256
Isolindleyin,3TBDMS,isomer #36	C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1)O[Si](C)(C)C(C)(C)C	4657.2	Semi standard non polar	33892256
Isolindleyin,3TBDMS,isomer #4	CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	4893.5	Semi standard non polar	33892256
Isolindleyin,3TBDMS,isomer #5	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	4724.0	Semi standard non polar	33892256
Isolindleyin,3TBDMS,isomer #6	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4664.9	Semi standard non polar	33892256
Isolindleyin,3TBDMS,isomer #7	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1	4703.5	Semi standard non polar	33892256
Isolindleyin,3TBDMS,isomer #8	CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	4860.9	Semi standard non polar	33892256
Isolindleyin,3TBDMS,isomer #9	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	4693.0	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 - Isolindleyin GC-MS (Non-derivatized) - 70eV, Positive	splash10-05i3-9522500000-56f6d6ba93ab54114281	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isolindleyin GC-MS (3 TMS) - 70eV, Positive	splash10-004i-4710039000-0acca6704535571470d4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isolindleyin 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 - Isolindleyin 10V, Positive-QTOF	splash10-02vj-0901400000-9e0a2dde2fdf174fd681	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolindleyin 20V, Positive-QTOF	splash10-014j-0900000000-6f0ca5458cb34bd9dd2b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolindleyin 40V, Positive-QTOF	splash10-0fr2-1900000000-a84e8d4814dea6eed4f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolindleyin 10V, Negative-QTOF	splash10-07fr-0913500000-b7e34eb0f86c0a61323b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolindleyin 20V, Negative-QTOF	splash10-03xr-1900000000-53ff2cc93575da5ac93b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolindleyin 40V, Negative-QTOF	splash10-07xr-2900000000-718c5f067ee636db7745	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolindleyin 10V, Positive-QTOF	splash10-02ta-0759800000-d288d5b5c2802051d7b5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolindleyin 20V, Positive-QTOF	splash10-03ed-0422900000-0a7d67ccf70eeb8ec51c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolindleyin 40V, Positive-QTOF	splash10-0fb9-4903100000-6a0ada5a83c281f78d2c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolindleyin 10V, Negative-QTOF	splash10-004i-0102900000-a8cfca541420839c1c42	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolindleyin 20V, Negative-QTOF	splash10-05r9-2808900000-ac4e230b101147a08002	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolindleyin 40V, Negative-QTOF	splash10-016u-3900100000-c528af33c631e5fbe6ed	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

FDB018943

KNApSAcK ID

C00050945

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14345583

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Isolindleyin (HMDB0039378)

MOL for HMDB0039378 (Isolindleyin)

3D MOL for HMDB0039378 (Isolindleyin)

3D SDF for HMDB0039378 (Isolindleyin)

3D-SDF for HMDB0039378 (Isolindleyin)

PDB for HMDB0039378 (Isolindleyin)

3D PDB for HMDB0039378 (Isolindleyin)

SMILES for HMDB0039378 (Isolindleyin)

INCHI for HMDB0039378 (Isolindleyin)

Structure for HMDB0039378 (Isolindleyin)

3D Structure for HMDB0039378 (Isolindleyin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra