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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:52 UTC

Update Date

2022-03-07 02:52:29 UTC

HMDB ID

HMDB0030279

Secondary Accession Numbers

HMDB30279

Metabolite Identification

Common Name

Garciduol C

Description

Garciduol C belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Based on a literature review very few articles have been published on Garciduol C.

Structure

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


  Mrv0541 05061305082D          

 36 40  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    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
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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
    2.1434   -0.4125    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
    2.1434   -2.8875    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
    1.4289   -1.6500    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    2.8579   -1.6500    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
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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 17  2  0  0  0  0
 24 21  1  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 14  1  0  0  0  0
 27 21  2  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

HMDB0030279
     RDKit          3D
Garciduol C
 54 58  0  0  0  0  0  0  0  0999 V2000
    0.4382   -4.5815   -1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249   -3.2345   -1.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9446   -2.2008   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201   -2.5102   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1631   -1.5031   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4299   -1.8998    0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478   -0.1888   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274    0.8564   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9561    0.6130   -0.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703    2.2084    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2113    3.2863   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338    4.5489    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1223    4.7082    1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888    3.6366    1.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536    2.3710    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543    0.1116   -0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898    1.3712   -1.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268   -0.9051   -1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380   -0.6433   -1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341   -0.5151   -2.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5224   -0.2679   -3.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635   -0.1491   -4.5515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220   -0.1318   -2.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7973    0.1117   -2.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1628   -0.2537   -0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0445   -0.1417    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2575    0.0856   -0.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130   -0.2763    1.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4986   -0.1635    2.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0996   -0.2920    3.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573   -0.5434    4.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792   -0.6545    3.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498   -0.9053    3.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695   -0.5271    1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461   -0.6302    0.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240   -0.5078   -0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265   -4.6993   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3616   -5.2776   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398   -4.7035   -1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425   -3.5541   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1944   -1.3449    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9132    3.0982   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057    5.3888   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9633    5.6969    1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782    3.7847    2.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9899    1.5157    1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851    2.2801   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397   -0.6235   -3.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814   -0.2400   -5.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6458    0.2452   -2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5475    0.0333    2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7529   -0.2122    4.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807   -0.6544    5.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532   -1.0160    4.1947 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
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  1  0
 18  3  1  0
 36 19  1  0
 15 10  1  0
 36 25  2  0
 34 28  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
 24 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 33 54  1  0
M  END


  Mrv0541 05061305082D          

 36 40  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    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
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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
    2.1434   -0.4125    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
    2.1434   -2.8875    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
    1.4289   -1.6500    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    2.8579   -1.6500    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
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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 17  2  0  0  0  0
 24 21  1  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 14  1  0  0  0  0
 27 21  2  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>
HMDB0030279

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1)C1=CC(O)=C(O)C2=C1OC1=C(C=CC=C1O)C2=O

> <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)24(33)21-23(32)13-8-5-9-15(28)26(13)36-27(14)21/h2-11,28-30,33-34H,1H3

> <INCHI_KEY>
HPYVBXILLKDBSO-UHFFFAOYSA-N

> <FORMULA>
C27H18O9

> <MOLECULAR_WEIGHT>
486.4264

> <EXACT_MASS>
486.095082174

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
47.45892886704593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
6.340720745666666

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.840227552420991

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.256002688711828

> <JCHEM_PKA_STRONGEST_BASIC>
-4.816329490607214

> <JCHEM_POLAR_SURFACE_AREA>
153.74999999999997

> <JCHEM_REFRACTIVITY>
128.89569999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030279
     RDKit          3D
Garciduol C
 54 58  0  0  0  0  0  0  0  0999 V2000
    0.4382   -4.5815   -1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249   -3.2345   -1.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9446   -2.2008   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201   -2.5102   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1631   -1.5031   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4299   -1.8998    0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478   -0.1888   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274    0.8564   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9561    0.6130   -0.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703    2.2084    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2113    3.2863   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338    4.5489    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1223    4.7082    1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888    3.6366    1.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536    2.3710    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543    0.1116   -0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898    1.3712   -1.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268   -0.9051   -1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380   -0.6433   -1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341   -0.5151   -2.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5224   -0.2679   -3.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635   -0.1491   -4.5515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220   -0.1318   -2.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7973    0.1117   -2.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1628   -0.2537   -0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0445   -0.1417    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2575    0.0856   -0.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130   -0.2763    1.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4986   -0.1635    2.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0996   -0.2920    3.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573   -0.5434    4.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792   -0.6545    3.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498   -0.9053    3.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695   -0.5271    1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461   -0.6302    0.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240   -0.5078   -0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265   -4.6993   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3616   -5.2776   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398   -4.7035   -1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425   -3.5541   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1944   -1.3449    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9132    3.0982   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057    5.3888   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9633    5.6969    1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782    3.7847    2.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9899    1.5157    1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851    2.2801   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397   -0.6235   -3.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814   -0.2400   -5.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6458    0.2452   -2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5475    0.0333    2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7529   -0.2122    4.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807   -0.6544    5.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532   -1.0160    4.1947 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
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  1  0
 18  3  1  0
 36 19  1  0
 15 10  1  0
 36 25  2  0
 34 28  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
 24 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 33 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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -9.240   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       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -7.700   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       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -6.930   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       4.001  -0.770   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       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -4.620   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       6.668  -5.390   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       5.335  -3.080   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       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.002  -4.620   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       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.334  -2.310   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   27                                                  
CONECT   15    9   26   28                                                  
CONECT   16   11   20   29                                                  
CONECT   17   10   24   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   17   21   33                                                  
CONECT   25   19   20   34                                                  
CONECT   26   13   15   36                                                  
CONECT   27   14   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    HMDB0030279
HETATM    1  C1  UNL     1       0.438  -4.582  -1.082  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.025  -3.235  -1.230  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.945  -2.201  -0.971  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.220  -2.510  -0.580  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.163  -1.503  -0.311  1.00  0.00           C  
HETATM    6  O2  UNL     1       4.430  -1.900   0.084  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.748  -0.189  -0.458  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.727   0.856  -0.255  1.00  0.00           C  
HETATM    9  O3  UNL     1       4.956   0.613  -0.512  1.00  0.00           O  
HETATM   10  C7  UNL     1       3.470   2.208   0.237  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.211   3.286  -0.271  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.034   4.549   0.253  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.122   4.708   1.272  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.389   3.637   1.774  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.554   2.371   1.262  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.454   0.112  -0.857  1.00  0.00           C  
HETATM   17  O4  UNL     1       0.990   1.371  -1.038  1.00  0.00           O  
HETATM   18  C14 UNL     1       0.527  -0.905  -1.119  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.838  -0.643  -1.539  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.234  -0.515  -2.851  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.522  -0.268  -3.227  1.00  0.00           C  
HETATM   22  O5  UNL     1      -2.864  -0.149  -4.551  1.00  0.00           O  
HETATM   23  C18 UNL     1      -3.522  -0.132  -2.240  1.00  0.00           C  
HETATM   24  O6  UNL     1      -4.797   0.112  -2.595  1.00  0.00           O  
HETATM   25  C19 UNL     1      -3.163  -0.254  -0.916  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.044  -0.142   0.140  1.00  0.00           C  
HETATM   27  O7  UNL     1      -5.258   0.086  -0.087  1.00  0.00           O  
HETATM   28  C21 UNL     1      -3.613  -0.276   1.458  1.00  0.00           C  
HETATM   29  C22 UNL     1      -4.499  -0.163   2.507  1.00  0.00           C  
HETATM   30  C23 UNL     1      -4.100  -0.292   3.822  1.00  0.00           C  
HETATM   31  C24 UNL     1      -2.757  -0.543   4.070  1.00  0.00           C  
HETATM   32  C25 UNL     1      -1.879  -0.655   3.008  1.00  0.00           C  
HETATM   33  O8  UNL     1      -0.550  -0.905   3.290  1.00  0.00           O  
HETATM   34  C26 UNL     1      -2.270  -0.527   1.689  1.00  0.00           C  
HETATM   35  O9  UNL     1      -1.446  -0.630   0.671  1.00  0.00           O  
HETATM   36  C27 UNL     1      -1.824  -0.508  -0.586  1.00  0.00           C  
HETATM   37  H1  UNL     1       0.727  -4.699  -0.015  1.00  0.00           H  
HETATM   38  H2  UNL     1      -0.362  -5.278  -1.329  1.00  0.00           H  
HETATM   39  H3  UNL     1       1.340  -4.703  -1.742  1.00  0.00           H  
HETATM   40  H4  UNL     1       2.542  -3.554  -0.467  1.00  0.00           H  
HETATM   41  H5  UNL     1       5.194  -1.345   0.330  1.00  0.00           H  
HETATM   42  H6  UNL     1       4.913   3.098  -1.073  1.00  0.00           H  
HETATM   43  H7  UNL     1       4.606   5.389  -0.137  1.00  0.00           H  
HETATM   44  H8  UNL     1       2.963   5.697   1.704  1.00  0.00           H  
HETATM   45  H9  UNL     1       1.678   3.785   2.574  1.00  0.00           H  
HETATM   46  H10 UNL     1       1.990   1.516   1.639  1.00  0.00           H  
HETATM   47  H11 UNL     1       1.285   2.280  -1.019  1.00  0.00           H  
HETATM   48  H12 UNL     1      -0.440  -0.623  -3.604  1.00  0.00           H  
HETATM   49  H13 UNL     1      -2.181  -0.240  -5.268  1.00  0.00           H  
HETATM   50  H14 UNL     1      -5.646   0.245  -2.169  1.00  0.00           H  
HETATM   51  H15 UNL     1      -5.547   0.033   2.296  1.00  0.00           H  
HETATM   52  H16 UNL     1      -4.753  -0.212   4.677  1.00  0.00           H  
HETATM   53  H17 UNL     1      -2.381  -0.654   5.087  1.00  0.00           H  
HETATM   54  H18 UNL     1      -0.153  -1.016   4.195  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   36
CONECT   20   21   48
CONECT   21   22   23   23
CONECT   22   49
CONECT   23   24   25
CONECT   24   50
CONECT   25   26   36   36
CONECT   26   27   27   28
CONECT   28   29   29   34
CONECT   29   30   51
CONECT   30   31   31   52
CONECT   31   32   53
CONECT   32   33   34   34
CONECT   33   54
CONECT   34   35
CONECT   35   36
END

HMDB0030279
     RDKit          3D
Garciduol C
 54 58  0  0  0  0  0  0  0  0999 V2000
    0.4382   -4.5815   -1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249   -3.2345   -1.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9446   -2.2008   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201   -2.5102   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1631   -1.5031   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4299   -1.8998    0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478   -0.1888   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274    0.8564   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9561    0.6130   -0.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703    2.2084    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2113    3.2863   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338    4.5489    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1223    4.7082    1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888    3.6366    1.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536    2.3710    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543    0.1116   -0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898    1.3712   -1.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268   -0.9051   -1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380   -0.6433   -1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341   -0.5151   -2.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5224   -0.2679   -3.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635   -0.1491   -4.5515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220   -0.1318   -2.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7973    0.1117   -2.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1628   -0.2537   -0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0445   -0.1417    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2575    0.0856   -0.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130   -0.2763    1.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4986   -0.1635    2.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0996   -0.2920    3.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573   -0.5434    4.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792   -0.6545    3.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498   -0.9053    3.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695   -0.5271    1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461   -0.6302    0.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240   -0.5078   -0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265   -4.6993   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3616   -5.2776   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398   -4.7035   -1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425   -3.5541   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1944   -1.3449    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9132    3.0982   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057    5.3888   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9633    5.6969    1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782    3.7847    2.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9899    1.5157    1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851    2.2801   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397   -0.6235   -3.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814   -0.2400   -5.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6458    0.2452   -2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5475    0.0333    2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7529   -0.2122    4.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807   -0.6544    5.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532   -1.0160    4.1947 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
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  1  0
 18  3  1  0
 36 19  1  0
 15 10  1  0
 36 25  2  0
 34 28  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
 24 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 33 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

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

Traditional Name

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

CAS Registry Number

182127-82-8

SMILES

COC1=C(C(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1)C1=CC(O)=C(O)C2=C1OC1=C(C=CC=C1O)C2=O

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)24(33)21-23(32)13-8-5-9-15(28)26(13)36-27(14)21/h2-11,28-30,33-34H,1H3

InChI Key

HPYVBXILLKDBSO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyrroloindoles

Direct Parent

Pyrroloindoles

Alternative Parents

Substituents

Pyrroloindole
Indole
Dihydroindole
Secondary aliphatic/aromatic amine
Benzenoid
N-alkylpyrrolidine
Pyrrole
Pyrrolidine
Azacycle
Secondary amine
Hydrocarbon derivative
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

ring assembly (CHEBI:38955 )
calycanthaceous alkaloid (CHEBI:38955 )
pyrroloindole (CHEBI:38955 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030279)

Cellular substructure

Membrane (HMDB: HMDB0030279)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030279)

Source

Endogenous

Endogenous (HMDB: HMDB0030279)

Plant

Plant (HMDB: HMDB0030279)

Exogenous

Food

Food (HMDB: HMDB0030279)

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

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	0.019 g/L	ALOGPS
logP	4.07	ALOGPS
logP	6.34	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.26	ChemAxon
pKa (Strongest Basic)	-4.8	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	47.46 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
DeepCCS	[M+H]+	202.197	30932474
DeepCCS	[M-H]-	199.801	30932474
DeepCCS	[M-2H]-	232.685	30932474
DeepCCS	[M+Na]+	208.11	30932474
AllCCS	[M+H]+	218.0	32859911
AllCCS	[M+H-H2O]+	215.5	32859911
AllCCS	[M+NH4]+	220.2	32859911
AllCCS	[M+Na]+	220.8	32859911
AllCCS	[M-H]-	206.9	32859911
AllCCS	[M+Na-2H]-	207.0	32859911
AllCCS	[M+HCOO]-	207.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Garciduol C	COC1=C(C(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1)C1=CC(O)=C(O)C2=C1OC1=C(C=CC=C1O)C2=O	5872.3	Standard polar	33892256
Garciduol C	COC1=C(C(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1)C1=CC(O)=C(O)C2=C1OC1=C(C=CC=C1O)C2=O	3560.1	Standard non polar	33892256
Garciduol C	COC1=C(C(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1)C1=CC(O)=C(O)C2=C1OC1=C(C=CC=C1O)C2=O	4581.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Garciduol C,1TMS,isomer #1	COC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)=C1C1=CC(O)=C(O)C2=C1OC1=C(O)C=CC=C1C2=O	4408.2	Semi standard non polar	33892256
Garciduol C,1TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC=C2)C(O)=C1C1=CC(O)=C(O)C2=C1OC1=C(O)C=CC=C1C2=O	4470.1	Semi standard non polar	33892256
Garciduol C,1TMS,isomer #3	COC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1C1=CC(O[Si](C)(C)C)=C(O)C2=C1OC1=C(O)C=CC=C1C2=O	4455.5	Semi standard non polar	33892256
Garciduol C,1TMS,isomer #4	COC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1C1=CC(O)=C(O[Si](C)(C)C)C2=C1OC1=C(O)C=CC=C1C2=O	4463.6	Semi standard non polar	33892256
Garciduol C,1TMS,isomer #5	COC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1C1=CC(O)=C(O)C2=C1OC1=C(O[Si](C)(C)C)C=CC=C1C2=O	4453.2	Semi standard non polar	33892256
Garciduol C,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)=C(O)C2=C1OC1=C(O)C=CC=C1C2=O	4347.7	Semi standard non polar	33892256
Garciduol C,2TMS,isomer #10	COC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1C1=CC(O)=C(O[Si](C)(C)C)C2=C1OC1=C(O[Si](C)(C)C)C=CC=C1C2=O	4313.9	Semi standard non polar	33892256
Garciduol C,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)=C(O)C2=C1OC1=C(O)C=CC=C1C2=O	4329.8	Semi standard non polar	33892256
Garciduol C,2TMS,isomer #3	COC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)=C1C1=CC(O)=C(O[Si](C)(C)C)C2=C1OC1=C(O)C=CC=C1C2=O	4339.6	Semi standard non polar	33892256
Garciduol C,2TMS,isomer #4	COC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)=C1C1=CC(O)=C(O)C2=C1OC1=C(O[Si](C)(C)C)C=CC=C1C2=O	4328.0	Semi standard non polar	33892256
Garciduol C,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)=C(O)C2=C1OC1=C(O)C=CC=C1C2=O	4336.2	Semi standard non polar	33892256
Garciduol C,2TMS,isomer #6	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC=C2)C(O)=C1C1=CC(O)=C(O[Si](C)(C)C)C2=C1OC1=C(O)C=CC=C1C2=O	4352.0	Semi standard non polar	33892256
Garciduol C,2TMS,isomer #7	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC=C2)C(O)=C1C1=CC(O)=C(O)C2=C1OC1=C(O[Si](C)(C)C)C=CC=C1C2=O	4352.9	Semi standard non polar	33892256
Garciduol C,2TMS,isomer #8	COC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1OC1=C(O)C=CC=C1C2=O	4352.1	Semi standard non polar	33892256
Garciduol C,2TMS,isomer #9	COC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1C1=CC(O[Si](C)(C)C)=C(O)C2=C1OC1=C(O[Si](C)(C)C)C=CC=C1C2=O	4298.0	Semi standard non polar	33892256
Garciduol C,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)=C(O)C2=C1OC1=C(O)C=CC=C1C2=O	4283.0	Semi standard non polar	33892256
Garciduol C,3TMS,isomer #10	COC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1OC1=C(O[Si](C)(C)C)C=CC=C1C2=O	4245.8	Semi standard non polar	33892256
Garciduol C,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)=C(O[Si](C)(C)C)C2=C1OC1=C(O)C=CC=C1C2=O	4274.0	Semi standard non polar	33892256
Garciduol C,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)=C(O)C2=C1OC1=C(O[Si](C)(C)C)C=CC=C1C2=O	4291.8	Semi standard non polar	33892256
Garciduol C,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)=C(O[Si](C)(C)C)C2=C1OC1=C(O)C=CC=C1C2=O	4273.4	Semi standard non polar	33892256
Garciduol C,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)=C(O)C2=C1OC1=C(O[Si](C)(C)C)C=CC=C1C2=O	4237.3	Semi standard non polar	33892256
Garciduol C,3TMS,isomer #6	COC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)=C1C1=CC(O)=C(O[Si](C)(C)C)C2=C1OC1=C(O[Si](C)(C)C)C=CC=C1C2=O	4235.2	Semi standard non polar	33892256
Garciduol C,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)=C(O[Si](C)(C)C)C2=C1OC1=C(O)C=CC=C1C2=O	4291.8	Semi standard non polar	33892256
Garciduol C,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)=C(O)C2=C1OC1=C(O[Si](C)(C)C)C=CC=C1C2=O	4249.9	Semi standard non polar	33892256
Garciduol C,3TMS,isomer #9	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC=C2)C(O)=C1C1=CC(O)=C(O[Si](C)(C)C)C2=C1OC1=C(O[Si](C)(C)C)C=CC=C1C2=O	4254.1	Semi standard non polar	33892256
Garciduol C,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)=C(O[Si](C)(C)C)C2=C1OC1=C(O)C=CC=C1C2=O	4254.1	Semi standard non polar	33892256
Garciduol C,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)=C(O)C2=C1OC1=C(O[Si](C)(C)C)C=CC=C1C2=O	4229.9	Semi standard non polar	33892256
Garciduol C,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)=C(O[Si](C)(C)C)C2=C1OC1=C(O[Si](C)(C)C)C=CC=C1C2=O	4222.8	Semi standard non polar	33892256
Garciduol C,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)=C(O[Si](C)(C)C)C2=C1OC1=C(O[Si](C)(C)C)C=CC=C1C2=O	4203.3	Semi standard non polar	33892256
Garciduol C,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)=C(O[Si](C)(C)C)C2=C1OC1=C(O[Si](C)(C)C)C=CC=C1C2=O	4221.2	Semi standard non polar	33892256
Garciduol C,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)=C(O[Si](C)(C)C)C2=C1OC1=C(O[Si](C)(C)C)C=CC=C1C2=O	4214.5	Semi standard non polar	33892256
Garciduol C,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)=C(O)C2=C1OC1=C(O)C=CC=C1C2=O	4685.9	Semi standard non polar	33892256
Garciduol C,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)=C(O)C2=C1OC1=C(O)C=CC=C1C2=O	4703.9	Semi standard non polar	33892256
Garciduol C,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)=C(O)C2=C1OC1=C(O)C=CC=C1C2=O	4661.9	Semi standard non polar	33892256
Garciduol C,1TBDMS,isomer #4	COC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C2=C1OC1=C(O)C=CC=C1C2=O	4668.6	Semi standard non polar	33892256
Garciduol C,1TBDMS,isomer #5	COC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1C1=CC(O)=C(O)C2=C1OC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C2=O	4683.4	Semi standard non polar	33892256
Garciduol C,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)=C(O)C2=C1OC1=C(O)C=CC=C1C2=O	4784.8	Semi standard non polar	33892256
Garciduol C,2TBDMS,isomer #10	COC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C2=C1OC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C2=O	4768.0	Semi standard non polar	33892256
Garciduol C,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)=C(O)C2=C1OC1=C(O)C=CC=C1C2=O	4748.7	Semi standard non polar	33892256
Garciduol C,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)=C(O[Si](C)(C)C(C)(C)C)C2=C1OC1=C(O)C=CC=C1C2=O	4756.8	Semi standard non polar	33892256
Garciduol C,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)=C(O)C2=C1OC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C2=O	4754.5	Semi standard non polar	33892256
Garciduol C,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)=C(O)C2=C1OC1=C(O)C=CC=C1C2=O	4796.7	Semi standard non polar	33892256
Garciduol C,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)=C(O[Si](C)(C)C(C)(C)C)C2=C1OC1=C(O)C=CC=C1C2=O	4798.5	Semi standard non polar	33892256
Garciduol C,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)=C(O)C2=C1OC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C2=O	4792.7	Semi standard non polar	33892256
Garciduol C,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)=C(O[Si](C)(C)C(C)(C)C)C2=C1OC1=C(O)C=CC=C1C2=O	4780.8	Semi standard non polar	33892256
Garciduol C,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)=C(O)C2=C1OC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C2=O	4770.2	Semi standard non polar	33892256
Garciduol C,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)=C(O)C2=C1OC1=C(O)C=CC=C1C2=O	4835.8	Semi standard non polar	33892256
Garciduol C,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)=C(O[Si](C)(C)C(C)(C)C)C2=C1OC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C2=O	4856.4	Semi standard non polar	33892256
Garciduol C,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)=C(O[Si](C)(C)C(C)(C)C)C2=C1OC1=C(O)C=CC=C1C2=O	4831.4	Semi standard non polar	33892256
Garciduol C,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)=C(O)C2=C1OC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C2=O	4836.7	Semi standard non polar	33892256
Garciduol C,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)=C(O[Si](C)(C)C(C)(C)C)C2=C1OC1=C(O)C=CC=C1C2=O	4802.3	Semi standard non polar	33892256
Garciduol C,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)=C(O)C2=C1OC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C2=O	4812.1	Semi standard non polar	33892256
Garciduol C,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)=C(O[Si](C)(C)C(C)(C)C)C2=C1OC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C2=O	4809.9	Semi standard non polar	33892256
Garciduol C,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)=C(O[Si](C)(C)C(C)(C)C)C2=C1OC1=C(O)C=CC=C1C2=O	4873.3	Semi standard non polar	33892256
Garciduol C,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)=C(O)C2=C1OC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C2=O	4887.2	Semi standard non polar	33892256
Garciduol C,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)=C(O[Si](C)(C)C(C)(C)C)C2=C1OC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C2=O	4881.3	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 C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0101900000-be2b96e9a26f2b62de35	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garciduol C GC-MS (2 TMS) - 70eV, Positive	splash10-0670-1300097000-73dd3099c86758fdef3b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garciduol C 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 C 10V, Positive-QTOF	splash10-000i-0100900000-eaa4833e63f032abdc01	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garciduol C 20V, Positive-QTOF	splash10-0a4i-0321900000-0ae7ca8cb95f478c78f6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garciduol C 40V, Positive-QTOF	splash10-0a4i-2917100000-e7564e1bd470d120d4c7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garciduol C 10V, Negative-QTOF	splash10-000i-0001900000-28bad53b9a1fabe0fc31	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garciduol C 20V, Negative-QTOF	splash10-00ll-0549500000-f275bc6ebab85e64ac85	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garciduol C 40V, Negative-QTOF	splash10-0kvp-5796100000-c0cb7115117395a30f61	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garciduol C 10V, Negative-QTOF	splash10-000i-0000900000-a0ee347aec53a9c6c838	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garciduol C 20V, Negative-QTOF	splash10-000i-0000900000-8f397a2ae2199654beca	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garciduol C 40V, Negative-QTOF	splash10-057j-4415900000-ed190aa87000587ec87a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garciduol C 10V, Positive-QTOF	splash10-000i-0300900000-82d45504ae326705972b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garciduol C 20V, Positive-QTOF	splash10-0a4i-0101900000-c44d976a21f02b3a3f65	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garciduol C 40V, Positive-QTOF	splash10-004i-9205200000-a73dd691c7649bd11649	2021-09-22	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

FDB002112

KNApSAcK ID

C00053205

Chemspider ID

8847924

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10672572

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1818651

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 C (HMDB0030279)

MOL for HMDB0030279 (Garciduol C)

3D MOL for HMDB0030279 (Garciduol C)

3D SDF for HMDB0030279 (Garciduol C)

3D-SDF for HMDB0030279 (Garciduol C)

PDB for HMDB0030279 (Garciduol C)

3D PDB for HMDB0030279 (Garciduol C)

SMILES for HMDB0030279 (Garciduol C)

INCHI for HMDB0030279 (Garciduol C)

Structure for HMDB0030279 (Garciduol C)

3D Structure for HMDB0030279 (Garciduol C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra