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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:03:47 UTC

Update Date

2022-03-07 02:56:59 UTC

HMDB ID

HMDB0041381

Secondary Accession Numbers

HMDB41381

Metabolite Identification

Common Name

Garciduol B

Description

Garciduol B belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Garciduol B has been detected, but not quantified in, fruits. This could make garciduol b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Garciduol B.

Structure

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


  Mrv0541 05061312382D          

 37 41  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    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
    1.4289    0.0000    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
   -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
    4.2868    0.8250    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
    5.0013   -0.4125    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
    2.1434   -0.4125    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    3.5724    1.2375    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  2  0  0  0  0
 12  5  2  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 14  9  2  0  0  0  0
 15  7  2  0  0  0  0
 16 10  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 14  1  0  0  0  0
 19 18  2  0  0  0  0
 20 16  1  0  0  0  0
 22 11  1  0  0  0  0
 22 20  1  0  0  0  0
 23 13  1  0  0  0  0
 23 21  1  0  0  0  0
 24 14  1  0  0  0  0
 24 21  2  0  0  0  0
 25 19  1  0  0  0  0
 25 20  2  0  0  0  0
 26 13  2  0  0  0  0
 26 15  1  0  0  0  0
 27 17  2  0  0  0  0
 27 21  1  0  0  0  0
 28 12  1  0  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 31 17  1  0  0  0  0
 32 22  2  0  0  0  0
 33 23  2  0  0  0  0
 34 24  1  0  0  0  0
 35 25  1  0  0  0  0
 36  1  1  0  0  0  0
 36 18  1  0  0  0  0
 37 26  1  0  0  0  0
 37 27  1  0  0  0  0
M  END

HMDB0041381
     RDKit          3D
Garciduol B
 55 59  0  0  0  0  0  0  0  0999 V2000
    0.0583   -5.0617   -0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019   -3.7001   -0.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608   -2.8457   -0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2277   -3.2676   -0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3076   -2.4250   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906   -2.8516   -1.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1566   -1.0733   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3227   -0.2414   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2117   -0.5818   -1.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6850    0.9035    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3144    1.0427    1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6308    2.1302    2.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3757    3.1567    1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7682    3.0719    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5112    4.0934   -0.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4241    1.9500   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8954   -0.6571   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168    0.6427    0.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7808   -1.5424   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084   -1.0019    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225   -0.9838    1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156   -0.4665    1.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567   -0.4897    3.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669    0.0798    0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127    0.5776    1.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944    1.1148    0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1921    1.6331    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5201    1.6061    2.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0708    2.1841    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8010    2.2423   -1.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5856    1.7132   -1.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6864    1.1529   -0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4953    0.6423   -1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    0.6912   -2.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915    0.0816   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -0.4527   -0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953   -0.4542   -2.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542   -5.2354   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745   -5.4805   -0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330   -5.6484   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4253   -4.2944   -1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6934   -3.8130   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7353    0.2217    1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3126    2.1804    3.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052    3.9938    2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7582    4.8931    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7283    1.8761   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2176    1.3893    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2665   -1.4050    2.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232   -0.1153    3.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3742    1.9681    2.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0253    2.6023    0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5173    2.6835   -1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3752    1.7582   -2.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971   -0.1882   -2.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  7 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 19  3  1  0
 36 20  1  0
 16 10  1  0
 35 24  1  0
 32 26  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  6 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 15 46  1  0
 16 47  1  0
 18 48  1  0
 21 49  1  0
 23 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
 37 55  1  0
M  END


  Mrv0541 05061312382D          

 37 41  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    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
    1.4289    0.0000    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
   -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
    4.2868    0.8250    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
    5.0013   -0.4125    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
    2.1434   -0.4125    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    3.5724    1.2375    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  2  0  0  0  0
 12  5  2  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 14  9  2  0  0  0  0
 15  7  2  0  0  0  0
 16 10  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 14  1  0  0  0  0
 19 18  2  0  0  0  0
 20 16  1  0  0  0  0
 22 11  1  0  0  0  0
 22 20  1  0  0  0  0
 23 13  1  0  0  0  0
 23 21  1  0  0  0  0
 24 14  1  0  0  0  0
 24 21  2  0  0  0  0
 25 19  1  0  0  0  0
 25 20  2  0  0  0  0
 26 13  2  0  0  0  0
 26 15  1  0  0  0  0
 27 17  2  0  0  0  0
 27 21  1  0  0  0  0
 28 12  1  0  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 31 17  1  0  0  0  0
 32 22  2  0  0  0  0
 33 23  2  0  0  0  0
 34 24  1  0  0  0  0
 35 25  1  0  0  0  0
 36  1  1  0  0  0  0
 36 18  1  0  0  0  0
 37 26  1  0  0  0  0
 37 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041381

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C(O)=C(C(=O)C2=CC(O)=CC=C2)C(O)=C1)C1=CC(O)=C2OC3=C(C=CC=C3O)C(=O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H18O10/c1-36-18-10-16(30)20(22(32)11-4-2-5-12(28)8-11)25(35)19(18)14-9-17(31)27-21(24(14)34)23(33)13-6-3-7-15(29)26(13)37-27/h2-10,28-31,34-35H,1H3

> <INCHI_KEY>
XKZFGJPNYONQOM-UHFFFAOYSA-N

> <FORMULA>
C27H18O10

> <MOLECULAR_WEIGHT>
502.4258

> <EXACT_MASS>
502.089996796

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
49.11672708820646

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2,4-dihydroxy-3-(3-hydroxybenzoyl)-6-methoxyphenyl]-1,4,5-trihydroxy-9H-xanthen-9-one

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
6.037155424

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.619075024260532

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.125076954283656

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5309140138771005

> <JCHEM_POLAR_SURFACE_AREA>
173.97999999999996

> <JCHEM_REFRACTIVITY>
130.87659999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2,4-dihydroxy-3-(3-hydroxybenzoyl)-6-methoxyphenyl]-1,4,5-trihydroxyxanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041381
     RDKit          3D
Garciduol B
 55 59  0  0  0  0  0  0  0  0999 V2000
    0.0583   -5.0617   -0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019   -3.7001   -0.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608   -2.8457   -0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2277   -3.2676   -0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3076   -2.4250   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906   -2.8516   -1.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1566   -1.0733   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3227   -0.2414   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2117   -0.5818   -1.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6850    0.9035    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3144    1.0427    1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6308    2.1302    2.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3757    3.1567    1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7682    3.0719    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5112    4.0934   -0.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4241    1.9500   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8954   -0.6571   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168    0.6427    0.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7808   -1.5424   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084   -1.0019    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225   -0.9838    1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156   -0.4665    1.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567   -0.4897    3.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669    0.0798    0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127    0.5776    1.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944    1.1148    0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1921    1.6331    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5201    1.6061    2.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0708    2.1841    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8010    2.2423   -1.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5856    1.7132   -1.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6864    1.1529   -0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4953    0.6423   -1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    0.6912   -2.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915    0.0816   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -0.4527   -0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953   -0.4542   -2.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542   -5.2354   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745   -5.4805   -0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330   -5.6484   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4253   -4.2944   -1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6934   -3.8130   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7353    0.2217    1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3126    2.1804    3.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052    3.9938    2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7582    4.8931    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7283    1.8761   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2176    1.3893    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2665   -1.4050    2.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232   -0.1153    3.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3742    1.9681    2.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0253    2.6023    0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5173    2.6835   -1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3752    1.7582   -2.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971   -0.1882   -2.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  7 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 19  3  1  0
 36 20  1  0
 16 10  1  0
 35 24  1  0
 32 26  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  6 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 15 46  1  0
 16 47  1  0
 18 48  1  0
 21 49  1  0
 23 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
 37 55  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       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   36                                                            
CONECT    2    4    5                                                       
CONECT    3    6    7                                                       
CONECT    4    2   11                                                       
CONECT    5    2   12                                                       
CONECT    6    3   13                                                       
CONECT    7    3   15                                                       
CONECT    8   11   12                                                       
CONECT    9   14   17                                                       
CONECT   10   16   18                                                       
CONECT   11    4    8   22                                                  
CONECT   12    5    8   28                                                  
CONECT   13    6   23   26                                                  
CONECT   14    9   19   24                                                  
CONECT   15    7   26   29                                                  
CONECT   16   10   20   30                                                  
CONECT   17    9   27   31                                                  
CONECT   18   10   19   36                                                  
CONECT   19   14   18   25                                                  
CONECT   20   16   22   25                                                  
CONECT   21   23   24   27                                                  
CONECT   22   11   20   32                                                  
CONECT   23   13   21   33                                                  
CONECT   24   14   21   34                                                  
CONECT   25   19   20   35                                                  
CONECT   26   13   15   37                                                  
CONECT   27   17   21   37                                                  
CONECT   28   12                                                            
CONECT   29   15                                                            
CONECT   30   16                                                            
CONECT   31   17                                                            
CONECT   32   22                                                            
CONECT   33   23                                                            
CONECT   34   24                                                            
CONECT   35   25                                                            
CONECT   36    1   18                                                       
CONECT   37   26   27                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0041381
HETATM    1  C1  UNL     1       0.058  -5.062  -0.999  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.102  -3.700  -0.637  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.961  -2.846  -0.622  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.228  -3.268  -0.977  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.308  -2.425  -0.965  1.00  0.00           C  
HETATM    6  O2  UNL     1      -4.591  -2.852  -1.325  1.00  0.00           O  
HETATM    7  C5  UNL     1      -3.157  -1.073  -0.582  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.323  -0.241  -0.619  1.00  0.00           C  
HETATM    9  O3  UNL     1      -5.212  -0.582  -1.510  1.00  0.00           O  
HETATM   10  C7  UNL     1      -4.685   0.903   0.167  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.314   1.043   1.487  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.631   2.130   2.269  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.376   3.157   1.682  1.00  0.00           C  
HETATM   14  C11 UNL     1      -5.768   3.072   0.383  1.00  0.00           C  
HETATM   15  O4  UNL     1      -6.511   4.093  -0.207  1.00  0.00           O  
HETATM   16  C12 UNL     1      -5.424   1.950  -0.370  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.895  -0.657  -0.235  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.617   0.643   0.132  1.00  0.00           O  
HETATM   19  C14 UNL     1      -0.781  -1.542  -0.248  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.508  -1.002   0.151  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.922  -0.984   1.453  1.00  0.00           C  
HETATM   22  C17 UNL     1       2.116  -0.467   1.878  1.00  0.00           C  
HETATM   23  O6  UNL     1       2.457  -0.490   3.221  1.00  0.00           O  
HETATM   24  C18 UNL     1       2.967   0.080   0.908  1.00  0.00           C  
HETATM   25  O7  UNL     1       4.113   0.578   1.318  1.00  0.00           O  
HETATM   26  C19 UNL     1       4.994   1.115   0.529  1.00  0.00           C  
HETATM   27  C20 UNL     1       6.192   1.633   0.975  1.00  0.00           C  
HETATM   28  O8  UNL     1       6.520   1.606   2.317  1.00  0.00           O  
HETATM   29  C21 UNL     1       7.071   2.184   0.077  1.00  0.00           C  
HETATM   30  C22 UNL     1       6.801   2.242  -1.277  1.00  0.00           C  
HETATM   31  C23 UNL     1       5.586   1.713  -1.710  1.00  0.00           C  
HETATM   32  C24 UNL     1       4.686   1.153  -0.816  1.00  0.00           C  
HETATM   33  C25 UNL     1       3.495   0.642  -1.290  1.00  0.00           C  
HETATM   34  O9  UNL     1       3.245   0.691  -2.508  1.00  0.00           O  
HETATM   35  C26 UNL     1       2.591   0.082  -0.407  1.00  0.00           C  
HETATM   36  C27 UNL     1       1.369  -0.453  -0.807  1.00  0.00           C  
HETATM   37  O10 UNL     1       0.995  -0.454  -2.097  1.00  0.00           O  
HETATM   38  H1  UNL     1      -0.154  -5.235  -2.060  1.00  0.00           H  
HETATM   39  H2  UNL     1       1.075  -5.480  -0.796  1.00  0.00           H  
HETATM   40  H3  UNL     1      -0.633  -5.648  -0.326  1.00  0.00           H  
HETATM   41  H4  UNL     1      -2.425  -4.294  -1.285  1.00  0.00           H  
HETATM   42  H5  UNL     1      -4.693  -3.813  -1.597  1.00  0.00           H  
HETATM   43  H6  UNL     1      -3.735   0.222   1.905  1.00  0.00           H  
HETATM   44  H7  UNL     1      -4.313   2.180   3.297  1.00  0.00           H  
HETATM   45  H8  UNL     1      -5.605   3.994   2.324  1.00  0.00           H  
HETATM   46  H9  UNL     1      -6.758   4.893   0.325  1.00  0.00           H  
HETATM   47  H10 UNL     1      -5.728   1.876  -1.392  1.00  0.00           H  
HETATM   48  H11 UNL     1      -2.218   1.389   0.105  1.00  0.00           H  
HETATM   49  H12 UNL     1       0.266  -1.405   2.202  1.00  0.00           H  
HETATM   50  H13 UNL     1       3.323  -0.115   3.543  1.00  0.00           H  
HETATM   51  H14 UNL     1       7.374   1.968   2.697  1.00  0.00           H  
HETATM   52  H15 UNL     1       8.025   2.602   0.403  1.00  0.00           H  
HETATM   53  H16 UNL     1       7.517   2.684  -1.951  1.00  0.00           H  
HETATM   54  H17 UNL     1       5.375   1.758  -2.768  1.00  0.00           H  
HETATM   55  H18 UNL     1       1.297  -0.188  -2.961  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4   19
CONECT    4    5   41
CONECT    5    6    7    7
CONECT    6   42
CONECT    7    8   17
CONECT    8    9    9   10
CONECT   10   11   11   16
CONECT   11   12   43
CONECT   12   13   13   44
CONECT   13   14   45
CONECT   14   15   16   16
CONECT   15   46
CONECT   16   47
CONECT   17   18   19   19
CONECT   18   48
CONECT   19   20
CONECT   20   21   21   36
CONECT   21   22   49
CONECT   22   23   24   24
CONECT   23   50
CONECT   24   25   35
CONECT   25   26
CONECT   26   27   27   32
CONECT   27   28   29
CONECT   28   51
CONECT   29   30   30   52
CONECT   30   31   53
CONECT   31   32   32   54
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   36
CONECT   36   37
CONECT   37   55
END

HMDB0041381
     RDKit          3D
Garciduol B
 55 59  0  0  0  0  0  0  0  0999 V2000
    0.0583   -5.0617   -0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019   -3.7001   -0.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608   -2.8457   -0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2277   -3.2676   -0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3076   -2.4250   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906   -2.8516   -1.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1566   -1.0733   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3227   -0.2414   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2117   -0.5818   -1.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6850    0.9035    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3144    1.0427    1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6308    2.1302    2.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3757    3.1567    1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7682    3.0719    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5112    4.0934   -0.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4241    1.9500   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8954   -0.6571   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168    0.6427    0.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7808   -1.5424   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084   -1.0019    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225   -0.9838    1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156   -0.4665    1.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567   -0.4897    3.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669    0.0798    0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127    0.5776    1.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944    1.1148    0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1921    1.6331    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5201    1.6061    2.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0708    2.1841    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8010    2.2423   -1.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5856    1.7132   -1.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6864    1.1529   -0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4953    0.6423   -1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    0.6912   -2.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915    0.0816   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -0.4527   -0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953   -0.4542   -2.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542   -5.2354   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745   -5.4805   -0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330   -5.6484   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4253   -4.2944   -1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6934   -3.8130   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7353    0.2217    1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3126    2.1804    3.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052    3.9938    2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7582    4.8931    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7283    1.8761   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2176    1.3893    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2665   -1.4050    2.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232   -0.1153    3.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3742    1.9681    2.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0253    2.6023    0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5173    2.6835   -1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3752    1.7582   -2.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971   -0.1882   -2.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  7 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 19  3  1  0
 36 20  1  0
 16 10  1  0
 35 24  1  0
 32 26  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  6 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 15 46  1  0
 16 47  1  0
 18 48  1  0
 21 49  1  0
 23 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
 37 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₁₈O₁₀

Average Molecular Weight

502.4258

Monoisotopic Molecular Weight

502.089996796

IUPAC Name

2-[2,4-dihydroxy-3-(3-hydroxybenzoyl)-6-methoxyphenyl]-1,4,5-trihydroxy-9H-xanthen-9-one

Traditional Name

2-[2,4-dihydroxy-3-(3-hydroxybenzoyl)-6-methoxyphenyl]-1,4,5-trihydroxyxanthen-9-one

CAS Registry Number

176257-86-6

SMILES

COC1=C(C(O)=C(C(=O)C2=CC(O)=CC=C2)C(O)=C1)C1=CC(O)=C2OC3=C(C=CC=C3O)C(=O)C2=C1O

InChI Identifier

InChI=1S/C27H18O10/c1-36-18-10-16(30)20(22(32)11-4-2-5-12(28)8-11)25(35)19(18)14-9-17(31)27-21(24(14)34)23(33)13-6-3-7-15(29)26(13)37-27/h2-10,28-31,34-35H,1H3

InChI Key

XKZFGJPNYONQOM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Xanthone
Benzophenone
Biphenol
Aryl-phenylketone
Diphenylmethane
Chromone
Methoxyphenol
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
Phenol ether
Aryl ketone
Resorcinol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Pyran
Benzenoid
Vinylogous acid
Heteroaromatic compound
Ketone
Oxacycle
Ether
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041381)
Cell membrane (HMDB: HMDB0041381)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041381)

Source

Exogenous

Exogenous (HMDB: HMDB0041381)

Food

Food (HMDB: HMDB0041381)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0041381)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041381)

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	0.00086 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.026 g/L	ALOGPS
logP	3.83	ALOGPS
logP	6.04	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	7.13	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	130.88 m³·mol⁻¹	ChemAxon
Polarizability	49.12 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	214.281	31661259
DarkChem	[M-H]-	213.709	31661259
DeepCCS	[M+H]+	219.305	30932474
DeepCCS	[M-H]-	217.133	30932474
DeepCCS	[M-2H]-	250.374	30932474
DeepCCS	[M+Na]+	225.218	30932474
AllCCS	[M+H]+	220.7	32859911
AllCCS	[M+H-H2O]+	218.4	32859911
AllCCS	[M+NH4]+	222.9	32859911
AllCCS	[M+Na]+	223.5	32859911
AllCCS	[M-H]-	209.5	32859911
AllCCS	[M+Na-2H]-	209.8	32859911
AllCCS	[M+HCOO]-	210.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.56 minutes	32390414
Predicted by Siyang on May 30, 2022	16.0762 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.29 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3311.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	284.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	187.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	512.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	953.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	991.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	152.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1254.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	627.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2198.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	526.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	654.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	440.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	138.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	174.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Garciduol B	COC1=C(C(O)=C(C(=O)C2=CC(O)=CC=C2)C(O)=C1)C1=CC(O)=C2OC3=C(C=CC=C3O)C(=O)C2=C1O	6366.2	Standard polar	33892256
Garciduol B	COC1=C(C(O)=C(C(=O)C2=CC(O)=CC=C2)C(O)=C1)C1=CC(O)=C2OC3=C(C=CC=C3O)C(=O)C2=C1O	3238.0	Standard non polar	33892256
Garciduol B	COC1=C(C(O)=C(C(=O)C2=CC(O)=CC=C2)C(O)=C1)C1=CC(O)=C2OC3=C(C=CC=C3O)C(=O)C2=C1O	4848.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Garciduol B,1TMS,isomer #1	COC1=CC(O)=C(C(=O)C2=CC=CC(O)=C2)C(O[Si](C)(C)C)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	4814.4	Semi standard non polar	33892256
Garciduol B,1TMS,isomer #2	COC1=CC(O)=C(C(=O)C2=CC=CC(O[Si](C)(C)C)=C2)C(O)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	4890.5	Semi standard non polar	33892256
Garciduol B,1TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC(O)=C2)C(O)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	4898.1	Semi standard non polar	33892256
Garciduol B,1TMS,isomer #4	COC1=CC(O)=C(C(=O)C2=CC=CC(O)=C2)C(O)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	4847.3	Semi standard non polar	33892256
Garciduol B,1TMS,isomer #5	COC1=CC(O)=C(C(=O)C2=CC=CC(O)=C2)C(O)=C1C1=CC(O)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O	4857.8	Semi standard non polar	33892256
Garciduol B,1TMS,isomer #6	COC1=CC(O)=C(C(=O)C2=CC=CC(O)=C2)C(O)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4774.8	Semi standard non polar	33892256
Garciduol B,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC(O)=C2)C(O[Si](C)(C)C)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	4675.3	Semi standard non polar	33892256
Garciduol B,2TMS,isomer #10	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC(O)=C2)C(O)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	4665.2	Semi standard non polar	33892256
Garciduol B,2TMS,isomer #11	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC(O)=C2)C(O)=C1C1=CC(O)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O	4695.3	Semi standard non polar	33892256
Garciduol B,2TMS,isomer #12	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC(O)=C2)C(O)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4639.2	Semi standard non polar	33892256
Garciduol B,2TMS,isomer #13	COC1=CC(O)=C(C(=O)C2=CC=CC(O)=C2)C(O)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O	4634.8	Semi standard non polar	33892256
Garciduol B,2TMS,isomer #14	COC1=CC(O)=C(C(=O)C2=CC=CC(O)=C2)C(O)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4610.4	Semi standard non polar	33892256
Garciduol B,2TMS,isomer #15	COC1=CC(O)=C(C(=O)C2=CC=CC(O)=C2)C(O)=C1C1=CC(O)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4608.3	Semi standard non polar	33892256
Garciduol B,2TMS,isomer #2	COC1=CC(O)=C(C(=O)C2=CC=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	4669.5	Semi standard non polar	33892256
Garciduol B,2TMS,isomer #3	COC1=CC(O)=C(C(=O)C2=CC=CC(O)=C2)C(O[Si](C)(C)C)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	4624.2	Semi standard non polar	33892256
Garciduol B,2TMS,isomer #4	COC1=CC(O)=C(C(=O)C2=CC=CC(O)=C2)C(O[Si](C)(C)C)=C1C1=CC(O)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O	4659.4	Semi standard non polar	33892256
Garciduol B,2TMS,isomer #5	COC1=CC(O)=C(C(=O)C2=CC=CC(O)=C2)C(O[Si](C)(C)C)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4595.6	Semi standard non polar	33892256
Garciduol B,2TMS,isomer #6	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC(O[Si](C)(C)C)=C2)C(O)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	4704.8	Semi standard non polar	33892256
Garciduol B,2TMS,isomer #7	COC1=CC(O)=C(C(=O)C2=CC=CC(O[Si](C)(C)C)=C2)C(O)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	4653.4	Semi standard non polar	33892256
Garciduol B,2TMS,isomer #8	COC1=CC(O)=C(C(=O)C2=CC=CC(O[Si](C)(C)C)=C2)C(O)=C1C1=CC(O)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O	4683.8	Semi standard non polar	33892256
Garciduol B,2TMS,isomer #9	COC1=CC(O)=C(C(=O)C2=CC=CC(O[Si](C)(C)C)=C2)C(O)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4638.9	Semi standard non polar	33892256
Garciduol B,3TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	4608.1	Semi standard non polar	33892256
Garciduol B,3TMS,isomer #10	COC1=CC(O)=C(C(=O)C2=CC=CC(O)=C2)C(O[Si](C)(C)C)=C1C1=CC(O)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4551.1	Semi standard non polar	33892256
Garciduol B,3TMS,isomer #11	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC(O[Si](C)(C)C)=C2)C(O)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	4576.5	Semi standard non polar	33892256
Garciduol B,3TMS,isomer #12	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC(O[Si](C)(C)C)=C2)C(O)=C1C1=CC(O)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O	4602.5	Semi standard non polar	33892256
Garciduol B,3TMS,isomer #13	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC(O[Si](C)(C)C)=C2)C(O)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4576.3	Semi standard non polar	33892256
Garciduol B,3TMS,isomer #14	COC1=CC(O)=C(C(=O)C2=CC=CC(O[Si](C)(C)C)=C2)C(O)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O	4553.5	Semi standard non polar	33892256
Garciduol B,3TMS,isomer #15	COC1=CC(O)=C(C(=O)C2=CC=CC(O[Si](C)(C)C)=C2)C(O)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4554.1	Semi standard non polar	33892256
Garciduol B,3TMS,isomer #16	COC1=CC(O)=C(C(=O)C2=CC=CC(O[Si](C)(C)C)=C2)C(O)=C1C1=CC(O)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4548.4	Semi standard non polar	33892256
Garciduol B,3TMS,isomer #17	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC(O)=C2)C(O)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O	4559.9	Semi standard non polar	33892256
Garciduol B,3TMS,isomer #18	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC(O)=C2)C(O)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4551.6	Semi standard non polar	33892256
Garciduol B,3TMS,isomer #19	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC(O)=C2)C(O)=C1C1=CC(O)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4555.3	Semi standard non polar	33892256
Garciduol B,3TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC(O)=C2)C(O[Si](C)(C)C)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	4577.1	Semi standard non polar	33892256
Garciduol B,3TMS,isomer #20	COC1=CC(O)=C(C(=O)C2=CC=CC(O)=C2)C(O)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4526.2	Semi standard non polar	33892256
Garciduol B,3TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC(O)=C2)C(O[Si](C)(C)C)=C1C1=CC(O)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O	4605.6	Semi standard non polar	33892256
Garciduol B,3TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC(O)=C2)C(O[Si](C)(C)C)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4573.9	Semi standard non polar	33892256
Garciduol B,3TMS,isomer #5	COC1=CC(O)=C(C(=O)C2=CC=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	4569.1	Semi standard non polar	33892256
Garciduol B,3TMS,isomer #6	COC1=CC(O)=C(C(=O)C2=CC=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)=C1C1=CC(O)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O	4592.1	Semi standard non polar	33892256
Garciduol B,3TMS,isomer #7	COC1=CC(O)=C(C(=O)C2=CC=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4565.5	Semi standard non polar	33892256
Garciduol B,3TMS,isomer #8	COC1=CC(O)=C(C(=O)C2=CC=CC(O)=C2)C(O[Si](C)(C)C)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O	4545.8	Semi standard non polar	33892256
Garciduol B,3TMS,isomer #9	COC1=CC(O)=C(C(=O)C2=CC=CC(O)=C2)C(O[Si](C)(C)C)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4548.2	Semi standard non polar	33892256
Garciduol B,4TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	4526.7	Semi standard non polar	33892256
Garciduol B,4TMS,isomer #10	COC1=CC(O)=C(C(=O)C2=CC=CC(O)=C2)C(O[Si](C)(C)C)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4465.3	Semi standard non polar	33892256
Garciduol B,4TMS,isomer #11	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC(O[Si](C)(C)C)=C2)C(O)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O	4497.5	Semi standard non polar	33892256
Garciduol B,4TMS,isomer #12	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC(O[Si](C)(C)C)=C2)C(O)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4496.0	Semi standard non polar	33892256
Garciduol B,4TMS,isomer #13	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC(O[Si](C)(C)C)=C2)C(O)=C1C1=CC(O)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4494.1	Semi standard non polar	33892256
Garciduol B,4TMS,isomer #14	COC1=CC(O)=C(C(=O)C2=CC=CC(O[Si](C)(C)C)=C2)C(O)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4505.7	Semi standard non polar	33892256
Garciduol B,4TMS,isomer #15	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC(O)=C2)C(O)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4468.8	Semi standard non polar	33892256
Garciduol B,4TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)=C1C1=CC(O)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O	4545.4	Semi standard non polar	33892256
Garciduol B,4TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4523.4	Semi standard non polar	33892256
Garciduol B,4TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC(O)=C2)C(O[Si](C)(C)C)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O	4514.6	Semi standard non polar	33892256
Garciduol B,4TMS,isomer #5	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC(O)=C2)C(O[Si](C)(C)C)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4508.4	Semi standard non polar	33892256
Garciduol B,4TMS,isomer #6	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC(O)=C2)C(O[Si](C)(C)C)=C1C1=CC(O)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4512.0	Semi standard non polar	33892256
Garciduol B,4TMS,isomer #7	COC1=CC(O)=C(C(=O)C2=CC=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O	4489.9	Semi standard non polar	33892256
Garciduol B,4TMS,isomer #8	COC1=CC(O)=C(C(=O)C2=CC=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4487.9	Semi standard non polar	33892256
Garciduol B,4TMS,isomer #9	COC1=CC(O)=C(C(=O)C2=CC=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)=C1C1=CC(O)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4486.0	Semi standard non polar	33892256
Garciduol B,5TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O	4461.8	Semi standard non polar	33892256
Garciduol B,5TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4461.3	Semi standard non polar	33892256
Garciduol B,5TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)=C1C1=CC(O)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4462.8	Semi standard non polar	33892256
Garciduol B,5TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC(O)=C2)C(O[Si](C)(C)C)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4429.1	Semi standard non polar	33892256
Garciduol B,5TMS,isomer #5	COC1=CC(O)=C(C(=O)C2=CC=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4460.6	Semi standard non polar	33892256
Garciduol B,5TMS,isomer #6	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC(O[Si](C)(C)C)=C2)C(O)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4472.8	Semi standard non polar	33892256
Garciduol B,1TBDMS,isomer #1	COC1=CC(O)=C(C(=O)C2=CC=CC(O)=C2)C(O[Si](C)(C)C(C)(C)C)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	5103.5	Semi standard non polar	33892256
Garciduol B,1TBDMS,isomer #2	COC1=CC(O)=C(C(=O)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	5074.4	Semi standard non polar	33892256
Garciduol B,1TBDMS,isomer #3	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)C2=CC=CC(O)=C2)C(O)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	5107.3	Semi standard non polar	33892256
Garciduol B,1TBDMS,isomer #4	COC1=CC(O)=C(C(=O)C2=CC=CC(O)=C2)C(O)=C1C1=CC(O[Si](C)(C)C(C)(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	5059.7	Semi standard non polar	33892256
Garciduol B,1TBDMS,isomer #5	COC1=CC(O)=C(C(=O)C2=CC=CC(O)=C2)C(O)=C1C1=CC(O)=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1O	5074.9	Semi standard non polar	33892256
Garciduol B,1TBDMS,isomer #6	COC1=CC(O)=C(C(=O)C2=CC=CC(O)=C2)C(O)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	5028.7	Semi standard non polar	33892256
Garciduol B,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)C2=CC=CC(O)=C2)C(O[Si](C)(C)C(C)(C)C)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	5196.2	Semi standard non polar	33892256
Garciduol B,2TBDMS,isomer #10	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)C2=CC=CC(O)=C2)C(O)=C1C1=CC(O[Si](C)(C)C(C)(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	5167.6	Semi standard non polar	33892256
Garciduol B,2TBDMS,isomer #11	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)C2=CC=CC(O)=C2)C(O)=C1C1=CC(O)=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1O	5190.0	Semi standard non polar	33892256
Garciduol B,2TBDMS,isomer #12	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)C2=CC=CC(O)=C2)C(O)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	5126.4	Semi standard non polar	33892256
Garciduol B,2TBDMS,isomer #13	COC1=CC(O)=C(C(=O)C2=CC=CC(O)=C2)C(O)=C1C1=CC(O[Si](C)(C)C(C)(C)C)=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1O	5139.1	Semi standard non polar	33892256
Garciduol B,2TBDMS,isomer #14	COC1=CC(O)=C(C(=O)C2=CC=CC(O)=C2)C(O)=C1C1=CC(O[Si](C)(C)C(C)(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	5106.5	Semi standard non polar	33892256
Garciduol B,2TBDMS,isomer #15	COC1=CC(O)=C(C(=O)C2=CC=CC(O)=C2)C(O)=C1C1=CC(O)=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	5103.9	Semi standard non polar	33892256
Garciduol B,2TBDMS,isomer #2	COC1=CC(O)=C(C(=O)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	5159.3	Semi standard non polar	33892256
Garciduol B,2TBDMS,isomer #3	COC1=CC(O)=C(C(=O)C2=CC=CC(O)=C2)C(O[Si](C)(C)C(C)(C)C)=C1C1=CC(O[Si](C)(C)C(C)(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	5143.7	Semi standard non polar	33892256
Garciduol B,2TBDMS,isomer #4	COC1=CC(O)=C(C(=O)C2=CC=CC(O)=C2)C(O[Si](C)(C)C(C)(C)C)=C1C1=CC(O)=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1O	5175.8	Semi standard non polar	33892256
Garciduol B,2TBDMS,isomer #5	COC1=CC(O)=C(C(=O)C2=CC=CC(O)=C2)C(O[Si](C)(C)C(C)(C)C)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	5103.6	Semi standard non polar	33892256
Garciduol B,2TBDMS,isomer #6	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	5185.4	Semi standard non polar	33892256
Garciduol B,2TBDMS,isomer #7	COC1=CC(O)=C(C(=O)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)=C1C1=CC(O[Si](C)(C)C(C)(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	5141.3	Semi standard non polar	33892256
Garciduol B,2TBDMS,isomer #8	COC1=CC(O)=C(C(=O)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)=C1C1=CC(O)=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1O	5171.1	Semi standard non polar	33892256
Garciduol B,2TBDMS,isomer #9	COC1=CC(O)=C(C(=O)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	5121.8	Semi standard non polar	33892256
Garciduol B,3TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	5264.1	Semi standard non polar	33892256
Garciduol B,3TBDMS,isomer #10	COC1=CC(O)=C(C(=O)C2=CC=CC(O)=C2)C(O[Si](C)(C)C(C)(C)C)=C1C1=CC(O)=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	5172.3	Semi standard non polar	33892256
Garciduol B,3TBDMS,isomer #11	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)=C1C1=CC(O[Si](C)(C)C(C)(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	5276.5	Semi standard non polar	33892256
Garciduol B,3TBDMS,isomer #12	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)=C1C1=CC(O)=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1O	5301.2	Semi standard non polar	33892256
Garciduol B,3TBDMS,isomer #13	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	5250.0	Semi standard non polar	33892256
Garciduol B,3TBDMS,isomer #14	COC1=CC(O)=C(C(=O)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)=C1C1=CC(O[Si](C)(C)C(C)(C)C)=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1O	5281.1	Semi standard non polar	33892256
Garciduol B,3TBDMS,isomer #15	COC1=CC(O)=C(C(=O)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)=C1C1=CC(O[Si](C)(C)C(C)(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	5260.8	Semi standard non polar	33892256
Garciduol B,3TBDMS,isomer #16	COC1=CC(O)=C(C(=O)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)=C1C1=CC(O)=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	5248.4	Semi standard non polar	33892256
Garciduol B,3TBDMS,isomer #17	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)C2=CC=CC(O)=C2)C(O)=C1C1=CC(O[Si](C)(C)C(C)(C)C)=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1O	5258.3	Semi standard non polar	33892256
Garciduol B,3TBDMS,isomer #18	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)C2=CC=CC(O)=C2)C(O)=C1C1=CC(O[Si](C)(C)C(C)(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	5218.1	Semi standard non polar	33892256
Garciduol B,3TBDMS,isomer #19	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)C2=CC=CC(O)=C2)C(O)=C1C1=CC(O)=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	5214.6	Semi standard non polar	33892256
Garciduol B,3TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)C2=CC=CC(O)=C2)C(O[Si](C)(C)C(C)(C)C)=C1C1=CC(O[Si](C)(C)C(C)(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	5236.3	Semi standard non polar	33892256
Garciduol B,3TBDMS,isomer #20	COC1=CC(O)=C(C(=O)C2=CC=CC(O)=C2)C(O)=C1C1=CC(O[Si](C)(C)C(C)(C)C)=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	5223.7	Semi standard non polar	33892256
Garciduol B,3TBDMS,isomer #3	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)C2=CC=CC(O)=C2)C(O[Si](C)(C)C(C)(C)C)=C1C1=CC(O)=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1O	5258.7	Semi standard non polar	33892256
Garciduol B,3TBDMS,isomer #4	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)C2=CC=CC(O)=C2)C(O[Si](C)(C)C(C)(C)C)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	5188.2	Semi standard non polar	33892256
Garciduol B,3TBDMS,isomer #5	COC1=CC(O)=C(C(=O)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)=C1C1=CC(O[Si](C)(C)C(C)(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	5229.5	Semi standard non polar	33892256
Garciduol B,3TBDMS,isomer #6	COC1=CC(O)=C(C(=O)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)=C1C1=CC(O)=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1O	5251.5	Semi standard non polar	33892256
Garciduol B,3TBDMS,isomer #7	COC1=CC(O)=C(C(=O)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	5194.3	Semi standard non polar	33892256
Garciduol B,3TBDMS,isomer #8	COC1=CC(O)=C(C(=O)C2=CC=CC(O)=C2)C(O[Si](C)(C)C(C)(C)C)=C1C1=CC(O[Si](C)(C)C(C)(C)C)=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1O	5217.1	Semi standard non polar	33892256
Garciduol B,3TBDMS,isomer #9	COC1=CC(O)=C(C(=O)C2=CC=CC(O)=C2)C(O[Si](C)(C)C(C)(C)C)=C1C1=CC(O[Si](C)(C)C(C)(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	5175.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Garciduol B GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0201900000-b8c9f4c9205839981fad	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garciduol B GC-MS (2 TMS) - 70eV, Positive	splash10-0fl0-1300039000-79b45d20727d6b96b064	2017-10-06	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 - Garciduol B 10V, Positive-QTOF	splash10-0udi-0100590000-1f5eccd9d032c8b9197b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garciduol B 20V, Positive-QTOF	splash10-0fki-0321920000-f9afbdd35d71c38c51dc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garciduol B 40V, Positive-QTOF	splash10-009i-4902300000-e33b050ad81af257f265	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garciduol B 10V, Negative-QTOF	splash10-0udi-0011090000-3db1b567b36778296f57	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garciduol B 20V, Negative-QTOF	splash10-0l1u-1479220000-a15b37d68de65274e521	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garciduol B 40V, Negative-QTOF	splash10-052o-2951100000-0a9551482b9baee493cd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garciduol B 10V, Negative-QTOF	splash10-0udi-0000090000-681ea045c3001e62f704	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garciduol B 20V, Negative-QTOF	splash10-0udi-1103590000-3ea6f067f332eb1bd0d6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garciduol B 40V, Negative-QTOF	splash10-014m-9158500000-41fb8d2102ae5c352fa7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garciduol B 10V, Positive-QTOF	splash10-0udi-0100090000-85b6a258dfc16434f8fc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garciduol B 20V, Positive-QTOF	splash10-0a4i-0102930000-cd8a2b00f9d4990459d0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garciduol B 40V, Positive-QTOF	splash10-01ec-9404400000-72cd8e89ee907ea49ccc	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB021312

KNApSAcK ID

C00053204

Chemspider ID

30777565

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101689964

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1891921

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 Garciduol B (HMDB0041381)

MOL for HMDB0041381 (Garciduol B)

3D MOL for HMDB0041381 (Garciduol B)

3D SDF for HMDB0041381 (Garciduol B)

3D-SDF for HMDB0041381 (Garciduol B)

PDB for HMDB0041381 (Garciduol B)

3D PDB for HMDB0041381 (Garciduol B)

SMILES for HMDB0041381 (Garciduol B)

INCHI for HMDB0041381 (Garciduol B)

Structure for HMDB0041381 (Garciduol B)

3D Structure for HMDB0041381 (Garciduol B)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra