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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:21:07 UTC

Update Date

2022-03-07 02:55:37 UTC

HMDB ID

HMDB0038066

Secondary Accession Numbers

HMDB38066

Metabolite Identification

Common Name

Garcimangosone D

Description

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

Structure

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


  Mrv0541 05061310122D          

 28 30  0  0  0  0            999 V2000
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  8  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 23 15  2  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 12  1  0  0  0  0
 27 19  1  0  0  0  0
 28 13  1  0  0  0  0
 28 19  1  0  0  0  0
M  END

HMDB0038066
     RDKit          3D
Garcimangosone D
 48 50  0  0  0  0  0  0  0  0999 V2000
    4.1925    1.3472   -0.6998 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114    1.3175   -0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330    1.5991    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272    2.2089    0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164    2.4153    2.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294    2.0022    3.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345    1.3927    3.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    1.1964    1.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2039    0.9990   -1.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    1.2483   -3.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0666    1.8476   -3.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2247    0.8594   -4.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228    0.2642   -4.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098   -0.1155   -5.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851    0.0238   -3.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9673    0.3861   -1.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3374    0.1360   -0.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8540   -0.4836   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5755   -1.5713    0.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237   -2.4308    0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580   -3.1281    2.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514   -3.8103    1.8846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676   -1.7941    0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053   -2.4137    1.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597   -0.3551    1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0162    0.2010    1.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329    0.4145    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874    0.7920   -0.8466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228    2.5886    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339    2.8958    2.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454    2.1552    4.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    1.0515    3.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9865    0.7069    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400    2.2315   -2.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501    1.0625   -5.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   -1.0495   -5.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673   -0.4524   -3.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825   -0.9179   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564   -3.2811   -0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192   -3.7869    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023   -2.3527    2.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662   -4.1965    2.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4977   -1.8377   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5674   -2.7696    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2613   -0.4227    2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526    1.1695    1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924    1.3145    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047    1.3427   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  8  3  1  0
 16  9  1  0
 27 18  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 18 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
M  END


  Mrv0541 05061310122D          

 28 30  0  0  0  0            999 V2000
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  8  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 23 15  2  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 12  1  0  0  0  0
 27 19  1  0  0  0  0
 28 13  1  0  0  0  0
 28 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038066

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O9/c20-8-13-16(24)17(25)18(26)19(28-13)27-12-7-10(21)6-11(22)14(12)15(23)9-4-2-1-3-5-9/h1-7,13,16-22,24-26H,8H2

> <INCHI_KEY>
CCXXIROIENJKKR-UHFFFAOYSA-N

> <FORMULA>
C19H20O9

> <MOLECULAR_WEIGHT>
392.3567

> <EXACT_MASS>
392.110732238

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
36.879359171243195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-benzoyl-3,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
0.9038347949999997

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.074041895308746

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.774122613854274

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092346309504

> <JCHEM_POLAR_SURFACE_AREA>
156.90999999999997

> <JCHEM_REFRACTIVITY>
94.72059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-benzoyl-3,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038066
     RDKit          3D
Garcimangosone D
 48 50  0  0  0  0  0  0  0  0999 V2000
    4.1925    1.3472   -0.6998 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114    1.3175   -0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330    1.5991    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272    2.2089    0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164    2.4153    2.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294    2.0022    3.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345    1.3927    3.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    1.1964    1.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2039    0.9990   -1.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    1.2483   -3.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0666    1.8476   -3.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2247    0.8594   -4.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228    0.2642   -4.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098   -0.1155   -5.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851    0.0238   -3.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9673    0.3861   -1.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3374    0.1360   -0.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8540   -0.4836   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5755   -1.5713    0.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237   -2.4308    0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580   -3.1281    2.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514   -3.8103    1.8846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676   -1.7941    0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053   -2.4137    1.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597   -0.3551    1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0162    0.2010    1.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329    0.4145    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874    0.7920   -0.8466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228    2.5886    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339    2.8958    2.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454    2.1552    4.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    1.0515    3.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9865    0.7069    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400    2.2315   -2.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501    1.0625   -5.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   -1.0495   -5.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673   -0.4524   -3.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825   -0.9179   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564   -3.2811   -0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192   -3.7869    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023   -2.3527    2.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662   -4.1965    2.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4977   -1.8377   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5674   -2.7696    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2613   -0.4227    2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526    1.1695    1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924    1.3145    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047    1.3427   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  8  3  1  0
 16  9  1  0
 27 18  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 18 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  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   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  20.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  20.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  20.790   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  20.020   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  18.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  17.710   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.001  22.330   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.001  16.170   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667  13.860   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334  22.330   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334  20.790   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334  17.710   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334  16.170   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667  18.480   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3    9                                                       
CONECT    6   10   11                                                       
CONECT    7   10   12                                                       
CONECT    8   13   20                                                       
CONECT    9    4    5   15                                                  
CONECT   10    6    7   21                                                  
CONECT   11    6   14   22                                                  
CONECT   12    7   14   27                                                  
CONECT   13    8   16   28                                                  
CONECT   14   11   12   15                                                  
CONECT   15    9   14   23                                                  
CONECT   16   13   17   24                                                  
CONECT   17   16   18   25                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   27   28                                                  
CONECT   20    8                                                            
CONECT   21   10                                                            
CONECT   22   11                                                            
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27   12   19                                                       
CONECT   28   13   19                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0038066
HETATM    1  O1  UNL     1       4.192   1.347  -0.700  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.911   1.317  -0.606  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.333   1.599   0.687  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.127   2.209   0.915  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.616   2.415   2.201  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.329   2.002   3.302  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.534   1.393   3.106  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.023   1.196   1.836  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.204   0.999  -1.847  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.857   1.248  -3.054  1.00  0.00           C  
HETATM   11  O2  UNL     1       4.067   1.848  -3.148  1.00  0.00           O  
HETATM   12  C10 UNL     1       2.225   0.859  -4.246  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.023   0.264  -4.223  1.00  0.00           C  
HETATM   14  O3  UNL     1       0.410  -0.115  -5.433  1.00  0.00           O  
HETATM   15  C12 UNL     1       0.385   0.024  -3.000  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.967   0.386  -1.816  1.00  0.00           C  
HETATM   17  O4  UNL     1       0.337   0.136  -0.660  1.00  0.00           O  
HETATM   18  C14 UNL     1      -0.854  -0.484  -0.347  1.00  0.00           C  
HETATM   19  O5  UNL     1      -0.575  -1.571   0.454  1.00  0.00           O  
HETATM   20  C15 UNL     1      -1.624  -2.431   0.682  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.358  -3.128   2.024  1.00  0.00           C  
HETATM   22  O6  UNL     1      -0.151  -3.810   1.885  1.00  0.00           O  
HETATM   23  C17 UNL     1      -2.968  -1.794   0.759  1.00  0.00           C  
HETATM   24  O7  UNL     1      -3.705  -2.414   1.764  1.00  0.00           O  
HETATM   25  C18 UNL     1      -2.760  -0.355   1.188  1.00  0.00           C  
HETATM   26  O8  UNL     1      -4.016   0.201   1.417  1.00  0.00           O  
HETATM   27  C19 UNL     1      -1.933   0.414   0.190  1.00  0.00           C  
HETATM   28  O9  UNL     1      -2.787   0.792  -0.847  1.00  0.00           O  
HETATM   29  H1  UNL     1       0.523   2.589   0.120  1.00  0.00           H  
HETATM   30  H2  UNL     1      -0.334   2.896   2.368  1.00  0.00           H  
HETATM   31  H3  UNL     1       0.945   2.155   4.311  1.00  0.00           H  
HETATM   32  H4  UNL     1       3.130   1.052   3.952  1.00  0.00           H  
HETATM   33  H5  UNL     1       3.987   0.707   1.724  1.00  0.00           H  
HETATM   34  H6  UNL     1       4.740   2.231  -2.597  1.00  0.00           H  
HETATM   35  H7  UNL     1       2.750   1.063  -5.192  1.00  0.00           H  
HETATM   36  H8  UNL     1       0.586  -1.049  -5.817  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.567  -0.452  -3.089  1.00  0.00           H  
HETATM   38  H10 UNL     1      -1.282  -0.918  -1.297  1.00  0.00           H  
HETATM   39  H11 UNL     1      -1.656  -3.281  -0.062  1.00  0.00           H  
HETATM   40  H12 UNL     1      -2.219  -3.787   2.236  1.00  0.00           H  
HETATM   41  H13 UNL     1      -1.202  -2.353   2.811  1.00  0.00           H  
HETATM   42  H14 UNL     1       0.066  -4.197   2.769  1.00  0.00           H  
HETATM   43  H15 UNL     1      -3.498  -1.838  -0.228  1.00  0.00           H  
HETATM   44  H16 UNL     1      -4.567  -2.770   1.447  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.261  -0.423   2.198  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.853   1.169   1.588  1.00  0.00           H  
HETATM   47  H19 UNL     1      -1.592   1.314   0.698  1.00  0.00           H  
HETATM   48  H20 UNL     1      -3.505   1.343  -0.420  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    9
CONECT    3    4    4    8
CONECT    4    5   29
CONECT    5    6    6   30
CONECT    6    7   31
CONECT    7    8    8   32
CONECT    8   33
CONECT    9   10   10   16
CONECT   10   11   12
CONECT   11   34
CONECT   12   13   13   35
CONECT   13   14   15
CONECT   14   36
CONECT   15   16   16   37
CONECT   16   17
CONECT   17   18
CONECT   18   19   27   38
CONECT   19   20
CONECT   20   21   23   39
CONECT   21   22   40   41
CONECT   22   42
CONECT   23   24   25   43
CONECT   24   44
CONECT   25   26   27   45
CONECT   26   46
CONECT   27   28   47
CONECT   28   48
END

HMDB0038066
     RDKit          3D
Garcimangosone D
 48 50  0  0  0  0  0  0  0  0999 V2000
    4.1925    1.3472   -0.6998 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114    1.3175   -0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330    1.5991    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272    2.2089    0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164    2.4153    2.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294    2.0022    3.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345    1.3927    3.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    1.1964    1.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2039    0.9990   -1.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    1.2483   -3.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0666    1.8476   -3.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2247    0.8594   -4.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228    0.2642   -4.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098   -0.1155   -5.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851    0.0238   -3.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9673    0.3861   -1.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3374    0.1360   -0.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8540   -0.4836   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5755   -1.5713    0.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237   -2.4308    0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580   -3.1281    2.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514   -3.8103    1.8846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676   -1.7941    0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053   -2.4137    1.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597   -0.3551    1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0162    0.2010    1.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329    0.4145    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874    0.7920   -0.8466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228    2.5886    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339    2.8958    2.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454    2.1552    4.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    1.0515    3.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9865    0.7069    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400    2.2315   -2.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501    1.0625   -5.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   -1.0495   -5.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673   -0.4524   -3.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825   -0.9179   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564   -3.2811   -0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192   -3.7869    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023   -2.3527    2.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662   -4.1965    2.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4977   -1.8377   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5674   -2.7696    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2613   -0.4227    2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526    1.1695    1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924    1.3145    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047    1.3427   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  8  3  1  0
 16  9  1  0
 27 18  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 18 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Garcimangosone D	MeSH

Chemical Formula

C₁₉H₂₀O₉

Average Molecular Weight

392.3567

Monoisotopic Molecular Weight

392.110732238

IUPAC Name

2-(2-benzoyl-3,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-(2-benzoyl-3,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C19H20O9/c20-8-13-16(24)17(25)18(26)19(28-13)27-12-7-10(21)6-11(22)14(12)15(23)9-4-2-1-3-5-9/h1-7,13,16-22,24-26H,8H2

InChI Key

CCXXIROIENJKKR-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Benzophenone
Diphenylmethane
Aryl-phenylketone
Hexose monosaccharide
O-glycosyl compound
Phenoxy compound
Phenol ether
Resorcinol
Aryl ketone
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Vinylogous acid
Secondary alcohol
Ketone
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Alcohol
Primary alcohol
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038066)
Cytoplasm (HMDB: HMDB0038066)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038066)

Source

Exogenous

Exogenous (HMDB: HMDB0038066)

Food

Food (HMDB: HMDB0038066)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0038066)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038066)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	136 - 138 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.87 g/L	ALOGPS
logP	0.12	ALOGPS
logP	0.9	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	7.77	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	94.72 m³·mol⁻¹	ChemAxon
Polarizability	36.88 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	191.267	31661259
DarkChem	[M-H]-	186.45	31661259
DeepCCS	[M+H]+	182.652	30932474
DeepCCS	[M-H]-	180.294	30932474
DeepCCS	[M-2H]-	214.439	30932474
DeepCCS	[M+Na]+	189.621	30932474
AllCCS	[M+H]+	191.8	32859911
AllCCS	[M+H-H2O]+	189.0	32859911
AllCCS	[M+NH4]+	194.3	32859911
AllCCS	[M+Na]+	195.0	32859911
AllCCS	[M-H]-	187.8	32859911
AllCCS	[M+Na-2H]-	187.9	32859911
AllCCS	[M+HCOO]-	188.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Garcimangosone D	OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O)C(O)C1O	4012.6	Standard polar	33892256
Garcimangosone D	OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O)C(O)C1O	3617.7	Standard non polar	33892256
Garcimangosone D	OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O)C(O)C1O	3642.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Garcimangosone D,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O)C(O)C1O	3399.5	Semi standard non polar	33892256
Garcimangosone D,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O)=C1	3400.3	Semi standard non polar	33892256
Garcimangosone D,1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O)C(O)C2O)=C1C(=O)C1=CC=CC=C1	3414.9	Semi standard non polar	33892256
Garcimangosone D,1TMS,isomer #4	C[Si](C)(C)OC1C(OC2=CC(O)=CC(O)=C2C(=O)C2=CC=CC=C2)OC(CO)C(O)C1O	3377.7	Semi standard non polar	33892256
Garcimangosone D,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=CC(O)=C2C(=O)C2=CC=CC=C2)C1O	3352.8	Semi standard non polar	33892256
Garcimangosone D,1TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O)C1O	3370.3	Semi standard non polar	33892256
Garcimangosone D,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O)C(O)C1O	3294.4	Semi standard non polar	33892256
Garcimangosone D,2TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1C(=O)C1=CC=CC=C1	3325.3	Semi standard non polar	33892256
Garcimangosone D,2TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1C(=O)C1=CC=CC=C1	3308.5	Semi standard non polar	33892256
Garcimangosone D,2TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1C(=O)C1=CC=CC=C1	3334.4	Semi standard non polar	33892256
Garcimangosone D,2TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)C1O	3303.8	Semi standard non polar	33892256
Garcimangosone D,2TMS,isomer #14	C[Si](C)(C)OC1C(OC2=CC(O)=CC(O)=C2C(=O)C2=CC=CC=C2)OC(CO)C(O)C1O[Si](C)(C)C	3313.4	Semi standard non polar	33892256
Garcimangosone D,2TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O)C1O[Si](C)(C)C	3293.9	Semi standard non polar	33892256
Garcimangosone D,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)C2=CC=CC=C2)C(O)C(O)C1O	3338.2	Semi standard non polar	33892256
Garcimangosone D,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)C(O)C1O	3321.2	Semi standard non polar	33892256
Garcimangosone D,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O)C(O[Si](C)(C)C)C1O	3289.1	Semi standard non polar	33892256
Garcimangosone D,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O)C(O)C1O[Si](C)(C)C	3311.0	Semi standard non polar	33892256
Garcimangosone D,2TMS,isomer #6	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)=C1	3318.0	Semi standard non polar	33892256
Garcimangosone D,2TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	3286.7	Semi standard non polar	33892256
Garcimangosone D,2TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	3259.6	Semi standard non polar	33892256
Garcimangosone D,2TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	3295.2	Semi standard non polar	33892256
Garcimangosone D,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)C2=CC=CC=C2)C(O)C(O)C1O	3279.8	Semi standard non polar	33892256
Garcimangosone D,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3295.7	Semi standard non polar	33892256
Garcimangosone D,3TMS,isomer #11	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C(C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)=C1	3289.6	Semi standard non polar	33892256
Garcimangosone D,3TMS,isomer #12	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C(C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)=C1	3262.9	Semi standard non polar	33892256
Garcimangosone D,3TMS,isomer #13	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C(C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)=C1	3290.2	Semi standard non polar	33892256
Garcimangosone D,3TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3248.7	Semi standard non polar	33892256
Garcimangosone D,3TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3275.9	Semi standard non polar	33892256
Garcimangosone D,3TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3261.9	Semi standard non polar	33892256
Garcimangosone D,3TMS,isomer #17	C[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1C(=O)C1=CC=CC=C1	3307.7	Semi standard non polar	33892256
Garcimangosone D,3TMS,isomer #18	C[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1C(=O)C1=CC=CC=C1	3323.9	Semi standard non polar	33892256
Garcimangosone D,3TMS,isomer #19	C[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1C(=O)C1=CC=CC=C1	3319.0	Semi standard non polar	33892256
Garcimangosone D,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)C(O)C1O	3285.1	Semi standard non polar	33892256
Garcimangosone D,3TMS,isomer #20	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3311.7	Semi standard non polar	33892256
Garcimangosone D,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O)C(O[Si](C)(C)C)C1O	3247.1	Semi standard non polar	33892256
Garcimangosone D,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O)C(O)C1O[Si](C)(C)C	3272.1	Semi standard non polar	33892256
Garcimangosone D,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)C(O)C1O	3331.3	Semi standard non polar	33892256
Garcimangosone D,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)C2=CC=CC=C2)C(O)C(O[Si](C)(C)C)C1O	3280.4	Semi standard non polar	33892256
Garcimangosone D,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)C2=CC=CC=C2)C(O)C(O)C1O[Si](C)(C)C	3318.9	Semi standard non polar	33892256
Garcimangosone D,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3310.7	Semi standard non polar	33892256
Garcimangosone D,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3333.5	Semi standard non polar	33892256
Garcimangosone D,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)C(O)C1O	3300.8	Semi standard non polar	33892256
Garcimangosone D,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3354.6	Semi standard non polar	33892256
Garcimangosone D,4TMS,isomer #11	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C(C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)=C1	3265.4	Semi standard non polar	33892256
Garcimangosone D,4TMS,isomer #12	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C(C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)=C1	3290.8	Semi standard non polar	33892256
Garcimangosone D,4TMS,isomer #13	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)=C1	3273.7	Semi standard non polar	33892256
Garcimangosone D,4TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3257.0	Semi standard non polar	33892256
Garcimangosone D,4TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1C(=O)C1=CC=CC=C1	3323.5	Semi standard non polar	33892256
Garcimangosone D,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)C2=CC=CC=C2)C(O)C(O[Si](C)(C)C)C1O	3260.9	Semi standard non polar	33892256
Garcimangosone D,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)C2=CC=CC=C2)C(O)C(O)C1O[Si](C)(C)C	3289.1	Semi standard non polar	33892256
Garcimangosone D,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3270.3	Semi standard non polar	33892256
Garcimangosone D,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3301.9	Semi standard non polar	33892256
Garcimangosone D,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3261.4	Semi standard non polar	33892256
Garcimangosone D,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3324.3	Semi standard non polar	33892256
Garcimangosone D,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3357.0	Semi standard non polar	33892256
Garcimangosone D,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)C2=CC=CC=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3311.4	Semi standard non polar	33892256
Garcimangosone D,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3278.7	Semi standard non polar	33892256
Garcimangosone D,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3303.7	Semi standard non polar	33892256
Garcimangosone D,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)C2=CC=CC=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3273.3	Semi standard non polar	33892256
Garcimangosone D,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3311.9	Semi standard non polar	33892256
Garcimangosone D,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3370.8	Semi standard non polar	33892256
Garcimangosone D,5TMS,isomer #6	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)=C1	3272.1	Semi standard non polar	33892256
Garcimangosone D,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3303.6	Semi standard non polar	33892256
Garcimangosone D,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O)C(O)C1O	3612.5	Semi standard non polar	33892256
Garcimangosone D,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O)=C1	3624.1	Semi standard non polar	33892256
Garcimangosone D,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O)C(O)C2O)=C1C(=O)C1=CC=CC=C1	3644.7	Semi standard non polar	33892256
Garcimangosone D,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=CC(O)=C2C(=O)C2=CC=CC=C2)OC(CO)C(O)C1O	3615.1	Semi standard non polar	33892256
Garcimangosone D,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=CC(O)=C2C(=O)C2=CC=CC=C2)C1O	3592.6	Semi standard non polar	33892256
Garcimangosone D,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O)C1O	3607.5	Semi standard non polar	33892256
Garcimangosone D,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O)C(O)C1O	3735.6	Semi standard non polar	33892256
Garcimangosone D,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1C(=O)C1=CC=CC=C1	3774.1	Semi standard non polar	33892256
Garcimangosone D,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1C(=O)C1=CC=CC=C1	3756.5	Semi standard non polar	33892256
Garcimangosone D,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1C(=O)C1=CC=CC=C1	3777.7	Semi standard non polar	33892256
Garcimangosone D,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3733.0	Semi standard non polar	33892256
Garcimangosone D,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=CC(O)=C2C(=O)C2=CC=CC=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3746.8	Semi standard non polar	33892256
Garcimangosone D,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3726.5	Semi standard non polar	33892256
Garcimangosone D,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C2=CC=CC=C2)C(O)C(O)C1O	3765.9	Semi standard non polar	33892256
Garcimangosone D,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3753.1	Semi standard non polar	33892256
Garcimangosone D,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3724.2	Semi standard non polar	33892256
Garcimangosone D,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3739.7	Semi standard non polar	33892256
Garcimangosone D,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)=C1	3799.1	Semi standard non polar	33892256
Garcimangosone D,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3749.5	Semi standard non polar	33892256
Garcimangosone D,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3737.6	Semi standard non polar	33892256
Garcimangosone D,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3747.4	Semi standard non polar	33892256
Garcimangosone D,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C2=CC=CC=C2)C(O)C(O)C1O	3904.1	Semi standard non polar	33892256
Garcimangosone D,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3885.1	Semi standard non polar	33892256
Garcimangosone D,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C(C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)=C1	3943.0	Semi standard non polar	33892256
Garcimangosone D,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C(C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)=C1	3947.5	Semi standard non polar	33892256
Garcimangosone D,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C(C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)=C1	3931.7	Semi standard non polar	33892256
Garcimangosone D,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3887.3	Semi standard non polar	33892256
Garcimangosone D,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3896.6	Semi standard non polar	33892256
Garcimangosone D,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3909.6	Semi standard non polar	33892256
Garcimangosone D,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1C(=O)C1=CC=CC=C1	3886.7	Semi standard non polar	33892256
Garcimangosone D,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1C(=O)C1=CC=CC=C1	3901.1	Semi standard non polar	33892256
Garcimangosone D,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1C(=O)C1=CC=CC=C1	3911.6	Semi standard non polar	33892256
Garcimangosone D,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3891.7	Semi standard non polar	33892256
Garcimangosone D,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3891.9	Semi standard non polar	33892256
Garcimangosone D,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3899.5	Semi standard non polar	33892256
Garcimangosone D,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3891.0	Semi standard non polar	33892256
Garcimangosone D,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3916.4	Semi standard non polar	33892256
Garcimangosone D,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C2=CC=CC=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3891.8	Semi standard non polar	33892256
Garcimangosone D,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C2=CC=CC=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3906.4	Semi standard non polar	33892256
Garcimangosone D,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3899.5	Semi standard non polar	33892256
Garcimangosone D,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3928.4	Semi standard non polar	33892256
Garcimangosone D,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4074.8	Semi standard non polar	33892256
Garcimangosone D,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4094.5	Semi standard non polar	33892256
Garcimangosone D,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C(C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)=C1	4084.0	Semi standard non polar	33892256
Garcimangosone D,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C(C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)=C1	4084.5	Semi standard non polar	33892256
Garcimangosone D,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C(C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)=C1	4100.7	Semi standard non polar	33892256
Garcimangosone D,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	4060.0	Semi standard non polar	33892256
Garcimangosone D,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1C(=O)C1=CC=CC=C1	4036.4	Semi standard non polar	33892256
Garcimangosone D,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C2=CC=CC=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4089.0	Semi standard non polar	33892256
Garcimangosone D,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C2=CC=CC=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4080.2	Semi standard non polar	33892256
Garcimangosone D,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4085.5	Semi standard non polar	33892256
Garcimangosone D,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4114.7	Semi standard non polar	33892256
Garcimangosone D,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4075.4	Semi standard non polar	33892256
Garcimangosone D,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4058.7	Semi standard non polar	33892256
Garcimangosone D,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4098.9	Semi standard non polar	33892256
Garcimangosone D,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C2=CC=CC=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4046.5	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 - Garcimangosone D GC-MS (Non-derivatized) - 70eV, Positive	splash10-01x0-6819000000-22999efcfcaa69045650	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcimangosone D GC-MS (4 TMS) - 70eV, Positive	splash10-014i-2111009000-d6ba9038ab75b05efdc2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcimangosone D 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 - Garcimangosone D 10V, Positive-QTOF	splash10-001l-0298000000-5e392020b5eb69ae4534	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcimangosone D 20V, Positive-QTOF	splash10-001i-0491000000-62e3b05db4d55313dd6a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcimangosone D 40V, Positive-QTOF	splash10-0pc0-3940000000-d9f7ba93c0a1b6371c3d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcimangosone D 10V, Negative-QTOF	splash10-002f-1169000000-1b715e9c1ea905da0f5c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcimangosone D 20V, Negative-QTOF	splash10-004i-1591000000-14d373ddaae3330f5a5b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcimangosone D 40V, Negative-QTOF	splash10-004i-6960000000-ae383d102e1c94a813b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcimangosone D 10V, Negative-QTOF	splash10-0006-0019000000-2f8dbb60104d02086084	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcimangosone D 20V, Negative-QTOF	splash10-004i-1292000000-cd80fa0dd5c8b0d124c2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcimangosone D 40V, Negative-QTOF	splash10-004i-4940000000-303f2ff6125d5646a1b5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcimangosone D 10V, Positive-QTOF	splash10-000x-0359000000-043697bb95b957a864a8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcimangosone D 20V, Positive-QTOF	splash10-0zgi-0933000000-bf051c1ef2367ed85f28	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcimangosone D 40V, Positive-QTOF	splash10-003r-9341000000-67eb59f8091fd5247bde	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017278

KNApSAcK ID

C00042535

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85362951

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Garcimangosone D (HMDB0038066)

MOL for HMDB0038066 (Garcimangosone D)

3D MOL for HMDB0038066 (Garcimangosone D)

3D SDF for HMDB0038066 (Garcimangosone D)

3D-SDF for HMDB0038066 (Garcimangosone D)

PDB for HMDB0038066 (Garcimangosone D)

3D PDB for HMDB0038066 (Garcimangosone D)

SMILES for HMDB0038066 (Garcimangosone D)

INCHI for HMDB0038066 (Garcimangosone D)

Structure for HMDB0038066 (Garcimangosone D)

3D Structure for HMDB0038066 (Garcimangosone D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra