Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:03:44 UTC

Update Date

2022-03-07 02:56:59 UTC

HMDB ID

HMDB0041380

Secondary Accession Numbers

HMDB41380

Metabolite Identification

Common Name

Garciduol A

Description

Garciduol A 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 A has been detected, but not quantified in, fruits. This could make garciduol a a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Garciduol A.

Structure

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


  Mrv0541 05061312382D          

 36 40  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    2.0625    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
   -2.8579    2.4750    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
   -2.1434    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
    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
    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
    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
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15  9  2  0  0  0  0
 16 11  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  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 12  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 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 22  2  0  0  0  0
 32 23  2  0  0  0  0
 33 24  1  0  0  0  0
 34 25  1  0  0  0  0
 35  1  1  0  0  0  0
 35 18  1  0  0  0  0
 36 26  1  0  0  0  0
 36 27  1  0  0  0  0
M  END

HMDB0041380
     RDKit          3D
Garciduol A
 54 58  0  0  0  0  0  0  0  0999 V2000
   -0.1559   -4.9492    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2376   -3.5435    0.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9244   -2.7825    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931   -3.3752    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3537   -2.6690    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063   -3.2605    0.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078   -1.2632    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5363   -0.5341    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5614   -1.1458   -0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7343    0.8309    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1046    1.4367    1.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862    2.7580    1.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1346    3.5246    1.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    2.9662    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6006    1.6463   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0434   -0.6721    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911    0.7034    0.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8809   -1.4092    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4178   -0.7559    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9957   -0.4663    1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2189    0.1499    1.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981    0.4401    2.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708    0.4798    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333    1.0653    0.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7126    1.4089   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9474    2.0308   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4307    2.2726    0.9048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6533    2.3878   -1.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1609    2.1412   -2.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9458    1.5293   -2.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2115    1.1580   -1.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9820    0.5387   -2.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627    0.3289   -3.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2829    0.1851   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -0.4254   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805   -0.7215   -2.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557   -5.3617    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131   -5.3230   -0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013   -5.3679    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400   -4.4562    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735   -4.2381    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4532    0.8516    2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723    3.2218    2.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3109    4.5616    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735    3.5675   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1389    1.2423   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065    1.1744    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734   -0.7306    2.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991    0.8942    2.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8543    1.9812    1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6252    2.8772   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7232    2.4256   -3.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5165    1.3140   -3.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327   -0.6431   -3.0827 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  2  0
  7 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 18  3  1  0
 35 19  1  0
 15 10  1  0
 34 23  1  0
 31 25  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  6 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 17 47  1  0
 20 48  1  0
 22 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
 36 54  1  0
M  END


  Mrv0541 05061312382D          

 36 40  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    2.0625    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
   -2.8579    2.4750    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
   -2.1434    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
    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
    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
    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
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15  9  2  0  0  0  0
 16 11  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  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 12  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 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 22  2  0  0  0  0
 32 23  2  0  0  0  0
 33 24  1  0  0  0  0
 34 25  1  0  0  0  0
 35  1  1  0  0  0  0
 35 18  1  0  0  0  0
 36 26  1  0  0  0  0
 36 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041380

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H18O9/c1-35-18-11-16(29)20(22(31)12-6-3-2-4-7-12)25(34)19(18)14-10-17(30)27-21(24(14)33)23(32)13-8-5-9-15(28)26(13)36-27/h2-11,28-30,33-34H,1H3

> <INCHI_KEY>
RIPCRCQAUIWJEL-UHFFFAOYSA-N

> <FORMULA>
C27H18O9

> <MOLECULAR_WEIGHT>
486.4264

> <EXACT_MASS>
486.095082174

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
48.26704943465825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
6.340720745666666

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.664626502003596

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1472018158790345

> <JCHEM_PKA_STRONGEST_BASIC>
-4.530913911330731

> <JCHEM_POLAR_SURFACE_AREA>
153.74999999999997

> <JCHEM_REFRACTIVITY>
128.89569999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041380
     RDKit          3D
Garciduol A
 54 58  0  0  0  0  0  0  0  0999 V2000
   -0.1559   -4.9492    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2376   -3.5435    0.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9244   -2.7825    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931   -3.3752    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3537   -2.6690    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063   -3.2605    0.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078   -1.2632    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5363   -0.5341    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5614   -1.1458   -0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7343    0.8309    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1046    1.4367    1.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862    2.7580    1.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1346    3.5246    1.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    2.9662    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6006    1.6463   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0434   -0.6721    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911    0.7034    0.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8809   -1.4092    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4178   -0.7559    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9957   -0.4663    1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2189    0.1499    1.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981    0.4401    2.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708    0.4798    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333    1.0653    0.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7126    1.4089   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9474    2.0308   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4307    2.2726    0.9048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6533    2.3878   -1.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1609    2.1412   -2.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9458    1.5293   -2.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2115    1.1580   -1.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9820    0.5387   -2.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627    0.3289   -3.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2829    0.1851   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -0.4254   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805   -0.7215   -2.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557   -5.3617    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131   -5.3230   -0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013   -5.3679    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400   -4.4562    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735   -4.2381    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4532    0.8516    2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723    3.2218    2.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3109    4.5616    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735    3.5675   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1389    1.2423   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065    1.1744    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734   -0.7306    2.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991    0.8942    2.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8543    1.9812    1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6252    2.8772   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7232    2.4256   -3.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5165    1.3140   -3.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327   -0.6431   -3.0827 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  2  0
  7 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 18  3  1  0
 35 19  1  0
 15 10  1  0
 34 23  1  0
 31 25  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  6 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 17 47  1  0
 20 48  1  0
 22 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
 36 54  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   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   2.310   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       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   35                                                            
CONECT    2    3    4                                                       
CONECT    3    2    6                                                       
CONECT    4    2    7                                                       
CONECT    5    8    9                                                       
CONECT    6    3   12                                                       
CONECT    7    4   12                                                       
CONECT    8    5   13                                                       
CONECT    9    5   15                                                       
CONECT   10   14   17                                                       
CONECT   11   16   18                                                       
CONECT   12    6    7   22                                                  
CONECT   13    8   23   26                                                  
CONECT   14   10   19   24                                                  
CONECT   15    9   26   28                                                  
CONECT   16   11   20   29                                                  
CONECT   17   10   27   30                                                  
CONECT   18   11   19   35                                                  
CONECT   19   14   18   25                                                  
CONECT   20   16   22   25                                                  
CONECT   21   23   24   27                                                  
CONECT   22   12   20   31                                                  
CONECT   23   13   21   32                                                  
CONECT   24   14   21   33                                                  
CONECT   25   19   20   34                                                  
CONECT   26   13   15   36                                                  
CONECT   27   17   21   36                                                  
CONECT   28   15                                                            
CONECT   29   16                                                            
CONECT   30   17                                                            
CONECT   31   22                                                            
CONECT   32   23                                                            
CONECT   33   24                                                            
CONECT   34   25                                                            
CONECT   35    1   18                                                       
CONECT   36   26   27                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0041380
HETATM    1  C1  UNL     1      -0.156  -4.949   0.176  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.238  -3.543   0.193  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.924  -2.782   0.184  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.193  -3.375   0.157  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.354  -2.669   0.148  1.00  0.00           C  
HETATM    6  O2  UNL     1       4.606  -3.261   0.122  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.308  -1.263   0.167  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.536  -0.534   0.090  1.00  0.00           C  
HETATM    9  O3  UNL     1       5.561  -1.146  -0.384  1.00  0.00           O  
HETATM   10  C7  UNL     1       4.734   0.831   0.499  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.105   1.437   1.552  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.286   2.758   1.879  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.135   3.525   1.133  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.799   2.966   0.060  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.601   1.646  -0.248  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.043  -0.672   0.191  1.00  0.00           C  
HETATM   17  O4  UNL     1       1.891   0.703   0.199  1.00  0.00           O  
HETATM   18  C14 UNL     1       0.881  -1.409   0.201  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.418  -0.756   0.231  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.996  -0.466   1.445  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.219   0.150   1.548  1.00  0.00           C  
HETATM   22  O5  UNL     1      -2.798   0.440   2.783  1.00  0.00           O  
HETATM   23  C18 UNL     1      -2.871   0.480   0.352  1.00  0.00           C  
HETATM   24  O6  UNL     1      -4.033   1.065   0.477  1.00  0.00           O  
HETATM   25  C19 UNL     1      -4.713   1.409  -0.584  1.00  0.00           C  
HETATM   26  C20 UNL     1      -5.947   2.031  -0.381  1.00  0.00           C  
HETATM   27  O7  UNL     1      -6.431   2.273   0.905  1.00  0.00           O  
HETATM   28  C21 UNL     1      -6.653   2.388  -1.508  1.00  0.00           C  
HETATM   29  C22 UNL     1      -6.161   2.141  -2.772  1.00  0.00           C  
HETATM   30  C23 UNL     1      -4.946   1.529  -2.946  1.00  0.00           C  
HETATM   31  C24 UNL     1      -4.212   1.158  -1.838  1.00  0.00           C  
HETATM   32  C25 UNL     1      -2.982   0.539  -2.008  1.00  0.00           C  
HETATM   33  O8  UNL     1      -2.563   0.329  -3.176  1.00  0.00           O  
HETATM   34  C26 UNL     1      -2.283   0.185  -0.877  1.00  0.00           C  
HETATM   35  C27 UNL     1      -1.071  -0.425  -0.970  1.00  0.00           C  
HETATM   36  O9  UNL     1      -0.480  -0.722  -2.148  1.00  0.00           O  
HETATM   37  H1  UNL     1       0.456  -5.362   1.004  1.00  0.00           H  
HETATM   38  H2  UNL     1       0.313  -5.323  -0.771  1.00  0.00           H  
HETATM   39  H3  UNL     1      -1.201  -5.368   0.176  1.00  0.00           H  
HETATM   40  H4  UNL     1       2.240  -4.456   0.143  1.00  0.00           H  
HETATM   41  H5  UNL     1       4.774  -4.238   0.107  1.00  0.00           H  
HETATM   42  H6  UNL     1       3.453   0.852   2.197  1.00  0.00           H  
HETATM   43  H7  UNL     1       3.772   3.222   2.723  1.00  0.00           H  
HETATM   44  H8  UNL     1       5.311   4.562   1.347  1.00  0.00           H  
HETATM   45  H9  UNL     1       6.473   3.568  -0.536  1.00  0.00           H  
HETATM   46  H10 UNL     1       6.139   1.242  -1.096  1.00  0.00           H  
HETATM   47  H11 UNL     1       1.006   1.174   0.214  1.00  0.00           H  
HETATM   48  H12 UNL     1      -0.473  -0.731   2.374  1.00  0.00           H  
HETATM   49  H13 UNL     1      -3.699   0.894   2.770  1.00  0.00           H  
HETATM   50  H14 UNL     1      -5.854   1.981   1.683  1.00  0.00           H  
HETATM   51  H15 UNL     1      -7.625   2.877  -1.381  1.00  0.00           H  
HETATM   52  H16 UNL     1      -6.723   2.426  -3.651  1.00  0.00           H  
HETATM   53  H17 UNL     1      -4.517   1.314  -3.914  1.00  0.00           H  
HETATM   54  H18 UNL     1      -0.633  -0.643  -3.083  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3
CONECT    3    4    4   18
CONECT    4    5   40
CONECT    5    6    7    7
CONECT    6   41
CONECT    7    8   16
CONECT    8    9    9   10
CONECT   10   11   11   15
CONECT   11   12   42
CONECT   12   13   13   43
CONECT   13   14   44
CONECT   14   15   15   45
CONECT   15   46
CONECT   16   17   18   18
CONECT   17   47
CONECT   18   19
CONECT   19   20   20   35
CONECT   20   21   48
CONECT   21   22   23   23
CONECT   22   49
CONECT   23   24   34
CONECT   24   25
CONECT   25   26   26   31
CONECT   26   27   28
CONECT   27   50
CONECT   28   29   29   51
CONECT   29   30   52
CONECT   30   31   31   53
CONECT   31   32
CONECT   32   33   33   34
CONECT   34   35   35
CONECT   35   36
CONECT   36   54
END

HMDB0041380
     RDKit          3D
Garciduol A
 54 58  0  0  0  0  0  0  0  0999 V2000
   -0.1559   -4.9492    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2376   -3.5435    0.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9244   -2.7825    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931   -3.3752    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3537   -2.6690    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063   -3.2605    0.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078   -1.2632    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5363   -0.5341    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5614   -1.1458   -0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7343    0.8309    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1046    1.4367    1.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862    2.7580    1.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1346    3.5246    1.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    2.9662    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6006    1.6463   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0434   -0.6721    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911    0.7034    0.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8809   -1.4092    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4178   -0.7559    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9957   -0.4663    1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2189    0.1499    1.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981    0.4401    2.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708    0.4798    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333    1.0653    0.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7126    1.4089   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9474    2.0308   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4307    2.2726    0.9048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6533    2.3878   -1.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1609    2.1412   -2.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9458    1.5293   -2.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2115    1.1580   -1.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9820    0.5387   -2.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627    0.3289   -3.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2829    0.1851   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -0.4254   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805   -0.7215   -2.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557   -5.3617    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131   -5.3230   -0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013   -5.3679    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400   -4.4562    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735   -4.2381    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4532    0.8516    2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723    3.2218    2.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3109    4.5616    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735    3.5675   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1389    1.2423   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065    1.1744    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734   -0.7306    2.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991    0.8942    2.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8543    1.9812    1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6252    2.8772   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7232    2.4256   -3.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5165    1.3140   -3.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327   -0.6431   -3.0827 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  2  0
  7 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 18  3  1  0
 35 19  1  0
 15 10  1  0
 34 23  1  0
 31 25  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  6 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 17 47  1  0
 20 48  1  0
 22 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
 36 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₁₈O₉

Average Molecular Weight

486.4264

Monoisotopic Molecular Weight

486.095082174

IUPAC Name

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

Traditional Name

2-(3-benzoyl-2,4-dihydroxy-6-methoxyphenyl)-1,4,5-trihydroxyxanthen-9-one

CAS Registry Number

176257-85-5

SMILES

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

InChI Identifier

InChI=1S/C27H18O9/c1-35-18-11-16(29)20(22(31)12-6-3-2-4-7-12)25(34)19(18)14-10-17(30)27-21(24(14)33)23(32)13-8-5-9-15(28)26(13)36-27/h2-11,28-30,33-34H,1H3

InChI Key

RIPCRCQAUIWJEL-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: HMDB0041380)
Cell membrane (HMDB: HMDB0041380)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041380)

Source

Exogenous

Exogenous (HMDB: HMDB0041380)

Food

Food (HMDB: HMDB0041380)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0041380)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041380)

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	0.00043 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	0.02 g/L	ALOGPS
logP	4.05	ALOGPS
logP	6.34	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.15	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	128.9 m³·mol⁻¹	ChemAxon
Polarizability	48.27 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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]+	211.036	31661259
DarkChem	[M-H]-	210.909	31661259
DeepCCS	[M+H]+	214.532	30932474
DeepCCS	[M-H]-	212.136	30932474
DeepCCS	[M-2H]-	245.293	30932474
DeepCCS	[M+Na]+	220.445	30932474
AllCCS	[M+H]+	218.3	32859911
AllCCS	[M+H-H2O]+	215.9	32859911
AllCCS	[M+NH4]+	220.5	32859911
AllCCS	[M+Na]+	221.2	32859911
AllCCS	[M-H]-	206.3	32859911
AllCCS	[M+Na-2H]-	206.4	32859911
AllCCS	[M+HCOO]-	206.7	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.	8.51 minutes	32390414
Predicted by Siyang on May 30, 2022	17.6137 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.28 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	29.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3494.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	343.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	204.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	187.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	542.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	984.1 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	1112.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	114.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1427.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	686.9 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	2234.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	560.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	711.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	443.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	146.7 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	117.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Garciduol A	COC1=C(C(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1)C1=CC(O)=C2OC3=C(C=CC=C3O)C(=O)C2=C1O	5897.2	Standard polar	33892256
Garciduol A	COC1=C(C(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1)C1=CC(O)=C2OC3=C(C=CC=C3O)C(=O)C2=C1O	3261.3	Standard non polar	33892256
Garciduol A	COC1=C(C(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1)C1=CC(O)=C2OC3=C(C=CC=C3O)C(=O)C2=C1O	4549.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Garciduol A,1TMS,isomer #1	COC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	4398.4	Semi standard non polar	33892256
Garciduol A,1TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC=C2)C(O)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	4461.4	Semi standard non polar	33892256
Garciduol A,1TMS,isomer #3	COC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	4423.2	Semi standard non polar	33892256
Garciduol A,1TMS,isomer #4	COC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1C1=CC(O)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O	4444.2	Semi standard non polar	33892256
Garciduol A,1TMS,isomer #5	COC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4433.0	Semi standard non polar	33892256
Garciduol A,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	4344.8	Semi standard non polar	33892256
Garciduol A,2TMS,isomer #10	COC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1C1=CC(O)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4325.6	Semi standard non polar	33892256
Garciduol A,2TMS,isomer #2	COC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	4306.4	Semi standard non polar	33892256
Garciduol A,2TMS,isomer #3	COC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)=C1C1=CC(O)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O	4334.8	Semi standard non polar	33892256
Garciduol A,2TMS,isomer #4	COC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4317.6	Semi standard non polar	33892256
Garciduol A,2TMS,isomer #5	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC=C2)C(O)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	4330.9	Semi standard non polar	33892256
Garciduol A,2TMS,isomer #6	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC=C2)C(O)=C1C1=CC(O)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O	4359.0	Semi standard non polar	33892256
Garciduol A,2TMS,isomer #7	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC=C2)C(O)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4331.6	Semi standard non polar	33892256
Garciduol A,2TMS,isomer #8	COC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O	4307.9	Semi standard non polar	33892256
Garciduol A,2TMS,isomer #9	COC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4332.6	Semi standard non polar	33892256
Garciduol A,3TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	4287.4	Semi standard non polar	33892256
Garciduol A,3TMS,isomer #10	COC1=CC(O)=C(C(=O)C2=CC=CC=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	4233.7	Semi standard non polar	33892256
Garciduol A,3TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)=C1C1=CC(O)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O	4307.0	Semi standard non polar	33892256
Garciduol A,3TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4282.3	Semi standard non polar	33892256
Garciduol A,3TMS,isomer #4	COC1=CC(O)=C(C(=O)C2=CC=CC=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	4234.4	Semi standard non polar	33892256
Garciduol A,3TMS,isomer #5	COC1=CC(O)=C(C(=O)C2=CC=CC=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	4247.5	Semi standard non polar	33892256
Garciduol A,3TMS,isomer #6	COC1=CC(O)=C(C(=O)C2=CC=CC=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	4238.2	Semi standard non polar	33892256
Garciduol A,3TMS,isomer #7	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC=C2)C(O)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O	4254.7	Semi standard non polar	33892256
Garciduol A,3TMS,isomer #8	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC=C2)C(O)=C1C1=CC(O[Si](C)(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4263.3	Semi standard non polar	33892256
Garciduol A,3TMS,isomer #9	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC=C2)C(O)=C1C1=CC(O)=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	4255.2	Semi standard non polar	33892256
Garciduol A,4TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC=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	4219.9	Semi standard non polar	33892256
Garciduol A,4TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC=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	4234.8	Semi standard non polar	33892256
Garciduol A,4TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC=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	4233.2	Semi standard non polar	33892256
Garciduol A,4TMS,isomer #4	COC1=CC(O)=C(C(=O)C2=CC=CC=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	4196.2	Semi standard non polar	33892256
Garciduol A,4TMS,isomer #5	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC=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	4211.4	Semi standard non polar	33892256
Garciduol A,5TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC=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	4204.8	Semi standard non polar	33892256
Garciduol A,1TBDMS,isomer #1	COC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	4664.1	Semi standard non polar	33892256
Garciduol A,1TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)C2=CC=CC=C2)C(O)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	4682.3	Semi standard non polar	33892256
Garciduol A,1TBDMS,isomer #3	COC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1C1=CC(O[Si](C)(C)C(C)(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	4638.1	Semi standard non polar	33892256
Garciduol A,1TBDMS,isomer #4	COC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1C1=CC(O)=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1O	4669.1	Semi standard non polar	33892256
Garciduol A,1TBDMS,isomer #5	COC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4642.7	Semi standard non polar	33892256
Garciduol A,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	4775.6	Semi standard non polar	33892256
Garciduol A,2TBDMS,isomer #10	COC1=CC(O)=C(C(=O)C2=CC=CC=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	4752.0	Semi standard non polar	33892256
Garciduol A,2TBDMS,isomer #2	COC1=CC(O)=C(C(=O)C2=CC=CC=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	4736.2	Semi standard non polar	33892256
Garciduol A,2TBDMS,isomer #3	COC1=CC(O)=C(C(=O)C2=CC=CC=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	4761.9	Semi standard non polar	33892256
Garciduol A,2TBDMS,isomer #4	COC1=CC(O)=C(C(=O)C2=CC=CC=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	4737.1	Semi standard non polar	33892256
Garciduol A,2TBDMS,isomer #5	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)C2=CC=CC=C2)C(O)=C1C1=CC(O[Si](C)(C)C(C)(C)C)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	4770.9	Semi standard non polar	33892256
Garciduol A,2TBDMS,isomer #6	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)C2=CC=CC=C2)C(O)=C1C1=CC(O)=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1O	4793.6	Semi standard non polar	33892256
Garciduol A,2TBDMS,isomer #7	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)C2=CC=CC=C2)C(O)=C1C1=CC(O)=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4764.7	Semi standard non polar	33892256
Garciduol A,2TBDMS,isomer #8	COC1=CC(O)=C(C(=O)C2=CC=CC=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	4761.0	Semi standard non polar	33892256
Garciduol A,2TBDMS,isomer #9	COC1=CC(O)=C(C(=O)C2=CC=CC=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	4769.2	Semi standard non polar	33892256
Garciduol A,3TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)C2=CC=CC=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	4832.2	Semi standard non polar	33892256
Garciduol A,3TBDMS,isomer #10	COC1=CC(O)=C(C(=O)C2=CC=CC=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	4873.1	Semi standard non polar	33892256
Garciduol A,3TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)C2=CC=CC=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	4852.3	Semi standard non polar	33892256
Garciduol A,3TBDMS,isomer #3	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)C2=CC=CC=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	4809.7	Semi standard non polar	33892256
Garciduol A,3TBDMS,isomer #4	COC1=CC(O)=C(C(=O)C2=CC=CC=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	4821.0	Semi standard non polar	33892256
Garciduol A,3TBDMS,isomer #5	COC1=CC(O)=C(C(=O)C2=CC=CC=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	4809.9	Semi standard non polar	33892256
Garciduol A,3TBDMS,isomer #6	COC1=CC(O)=C(C(=O)C2=CC=CC=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	4799.7	Semi standard non polar	33892256
Garciduol A,3TBDMS,isomer #7	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)C2=CC=CC=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	4877.8	Semi standard non polar	33892256
Garciduol A,3TBDMS,isomer #8	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)C2=CC=CC=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	4864.3	Semi standard non polar	33892256
Garciduol A,3TBDMS,isomer #9	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)C2=CC=CC=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	4854.9	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 A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0301900000-4ca308fd79cb9f060c6f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garciduol A GC-MS (2 TMS) - 70eV, Positive	splash10-0aor-1600098000-3e1a0107a84b9a0031e5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garciduol A 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 - Garciduol A 10V, Positive-QTOF	splash10-000i-0000900000-314a3be812e27eb7447a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garciduol A 20V, Positive-QTOF	splash10-0a4i-0321900000-c875e5d095ffb6297dd5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garciduol A 40V, Positive-QTOF	splash10-052r-3902100000-1b00fb55bb54acbbae8a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garciduol A 10V, Negative-QTOF	splash10-000i-0011900000-65e36847a184e49fc384	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garciduol A 20V, Negative-QTOF	splash10-05no-1479500000-60e86371a00394e2e697	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garciduol A 40V, Negative-QTOF	splash10-052o-2950000000-2ae1fe6a6d3733c43c37	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garciduol A 10V, Negative-QTOF	splash10-000i-0000900000-a0ee347aec53a9c6c838	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garciduol A 20V, Negative-QTOF	splash10-000i-0001900000-8e1b4991c01111290701	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garciduol A 40V, Negative-QTOF	splash10-056s-9457600000-1d4a848a04f1957097b1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garciduol A 10V, Positive-QTOF	splash10-000i-0300900000-82d45504ae326705972b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garciduol A 20V, Positive-QTOF	splash10-0a4i-0201900000-a4cf30a62e0d097b66ff	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garciduol A 40V, Positive-QTOF	splash10-004i-9205200000-c8ae4f04f1a8f77dc07c	2021-09-23	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

FDB021311

KNApSAcK ID

C00053203

Chemspider ID

30777564

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101689963

PDB ID

Not Available

ChEBI ID

169872

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1891911

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 A (HMDB0041380)

MOL for HMDB0041380 (Garciduol A)

3D MOL for HMDB0041380 (Garciduol A)

3D SDF for HMDB0041380 (Garciduol A)

3D-SDF for HMDB0041380 (Garciduol A)

PDB for HMDB0041380 (Garciduol A)

3D PDB for HMDB0041380 (Garciduol A)

SMILES for HMDB0041380 (Garciduol A)

INCHI for HMDB0041380 (Garciduol A)

Structure for HMDB0041380 (Garciduol A)

3D Structure for HMDB0041380 (Garciduol A)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra