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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:52:35 UTC

Update Date

2022-03-07 02:55:49 UTC

HMDB ID

HMDB0038552

Secondary Accession Numbers

HMDB38552

Metabolite Identification

Common Name

6-Deoxy-gamma-mangostin

Description

6-Deoxy-gamma-mangostin belongs to the class of organic compounds known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group. 6-Deoxy-gamma-mangostin has been detected, but not quantified in, fruits. This could make 6-deoxy-gamma-mangostin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6-Deoxy-gamma-mangostin.

Structure

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


  Mrv0541 05061310312D          

 28 30  0  0  0  0            999 V2000
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  5  2  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 14  2  0  0  0  0
 17 11  2  0  0  0  0
 17 15  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  2  0  0  0  0
 22 15  2  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  2  0  0  0  0
 28 18  1  0  0  0  0
 28 19  1  0  0  0  0
M  END

HMDB0038552
     RDKit          3D
6-Deoxy-gamma-mangostin
 52 54  0  0  0  0  0  0  0  0999 V2000
   -4.2682    2.6708   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7677    1.7144    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4445    2.2337    1.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6253    0.4255    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9553   -0.1281   -1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944   -0.9623   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227   -2.1857   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3439   -2.6323   -0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9807   -3.0074    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   -2.5441    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962   -3.2874    0.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350   -2.9349    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125   -3.8054    0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082   -3.4306    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156   -2.2098    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4460   -1.8406    0.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679   -1.2692   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    0.0180   -0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0912    0.9536    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6689    2.1862    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686    2.8974   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2513    2.9820    1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8613   -1.6790   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8256   -0.8591   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1189    0.2504   -1.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784   -1.2880   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5040   -0.4591   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384    0.7780   -1.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646    2.7049   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6859    2.3977   -1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5872    3.7106   -0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8844    1.8567    2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4706    1.7844    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5120    3.3394    1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9959   -0.2852    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6810   -0.7831   -1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390    0.6733   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5517   -3.5414    0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1800   -3.9739    0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695   -4.7703    1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5889   -4.0992    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1997   -2.4482    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323    0.4556   -1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6571   -0.2585   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    0.5841    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    3.9773   -0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447    2.8548    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462    2.5197   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2062    4.0636    1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128    2.6547    1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6856    2.7037    2.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701    1.2924   -1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 17 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27  6  1  0
 26 10  1  0
 23 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  8 38  1  0
  9 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 28 52  1  0
M  END


  Mrv0541 05061310312D          

 28 30  0  0  0  0            999 V2000
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  5  2  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 14  2  0  0  0  0
 17 11  2  0  0  0  0
 17 15  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  2  0  0  0  0
 22 15  2  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  2  0  0  0  0
 28 18  1  0  0  0  0
 28 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038552

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(O)C2=C(OC3=C(C2=O)C(CC=C(C)C)=C(O)C=C3)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O5/c1-12(2)5-7-14-16(24)9-10-18-20(14)23(27)21-19(28-18)11-17(25)15(22(21)26)8-6-13(3)4/h5-6,9-11,24-26H,7-8H2,1-4H3

> <INCHI_KEY>
XEWOBYXKXJFGNN-UHFFFAOYSA-N

> <FORMULA>
C23H24O5

> <MOLECULAR_WEIGHT>
380.4337

> <EXACT_MASS>
380.162373878

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.159384174249084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,7-trihydroxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
6.156078254000002

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.894190031854103

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.402964606400242

> <JCHEM_PKA_STRONGEST_BASIC>
-4.232244832991538

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
111.24459999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,7-trihydroxy-2,8-bis(3-methylbut-2-en-1-yl)xanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038552
     RDKit          3D
6-Deoxy-gamma-mangostin
 52 54  0  0  0  0  0  0  0  0999 V2000
   -4.2682    2.6708   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7677    1.7144    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4445    2.2337    1.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6253    0.4255    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9553   -0.1281   -1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944   -0.9623   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227   -2.1857   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3439   -2.6323   -0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9807   -3.0074    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   -2.5441    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962   -3.2874    0.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350   -2.9349    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125   -3.8054    0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082   -3.4306    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156   -2.2098    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4460   -1.8406    0.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679   -1.2692   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    0.0180   -0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0912    0.9536    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6689    2.1862    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686    2.8974   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2513    2.9820    1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8613   -1.6790   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8256   -0.8591   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1189    0.2504   -1.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784   -1.2880   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5040   -0.4591   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384    0.7780   -1.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646    2.7049   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6859    2.3977   -1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5872    3.7106   -0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8844    1.8567    2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4706    1.7844    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5120    3.3394    1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9959   -0.2852    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6810   -0.7831   -1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390    0.6733   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5517   -3.5414    0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1800   -3.9739    0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695   -4.7703    1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5889   -4.0992    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1997   -2.4482    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323    0.4556   -1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6571   -0.2585   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    0.5841    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    3.9773   -0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447    2.8548    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462    2.5197   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2062    4.0636    1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128    2.6547    1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6856    2.7037    2.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701    1.2924   -1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 17 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27  6  1  0
 26 10  1  0
 23 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  8 38  1  0
  9 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 28 52  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       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   2.310   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       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   13                                                            
CONECT    5    7   12                                                       
CONECT    6    8   13                                                       
CONECT    7    5   14                                                       
CONECT    8    6   15                                                       
CONECT    9   10   16                                                       
CONECT   10    9   18                                                       
CONECT   11   17   19                                                       
CONECT   12    1    2    5                                                  
CONECT   13    3    4    6                                                  
CONECT   14    7   16   20                                                  
CONECT   15    8   17   22                                                  
CONECT   16    9   14   24                                                  
CONECT   17   11   15   25                                                  
CONECT   18   10   20   28                                                  
CONECT   19   11   21   28                                                  
CONECT   20   14   18   23                                                  
CONECT   21   19   22   23                                                  
CONECT   22   15   21   26                                                  
CONECT   23   20   21   27                                                  
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26   22                                                            
CONECT   27   23                                                            
CONECT   28   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0038552
HETATM    1  C1  UNL     1      -4.268   2.671  -0.756  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.768   1.714   0.251  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.445   2.234   1.466  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.625   0.426   0.095  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.955  -0.128  -1.100  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.794  -0.962  -0.683  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.023  -2.186  -0.161  1.00  0.00           C  
HETATM    8  O1  UNL     1      -4.344  -2.632  -0.022  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.981  -3.007   0.240  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.704  -2.544   0.092  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.296  -3.287   0.458  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.535  -2.935   0.356  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.513  -3.805   0.776  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.808  -3.431   0.668  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.116  -2.210   0.149  1.00  0.00           C  
HETATM   16  O3  UNL     1       5.446  -1.841   0.045  1.00  0.00           O  
HETATM   17  C14 UNL     1       3.168  -1.269  -0.300  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.633   0.018  -0.839  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.091   0.954   0.233  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.669   2.186   0.397  1.00  0.00           C  
HETATM   21  C18 UNL     1       2.669   2.897  -0.431  1.00  0.00           C  
HETATM   22  C19 UNL     1       4.251   2.982   1.549  1.00  0.00           C  
HETATM   23  C20 UNL     1       1.861  -1.679  -0.176  1.00  0.00           C  
HETATM   24  C21 UNL     1       0.826  -0.859  -0.577  1.00  0.00           C  
HETATM   25  O4  UNL     1       1.119   0.250  -1.047  1.00  0.00           O  
HETATM   26  C22 UNL     1      -0.478  -1.288  -0.445  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.504  -0.459  -0.848  1.00  0.00           C  
HETATM   28  O5  UNL     1      -1.338   0.778  -1.380  1.00  0.00           O  
HETATM   29  H1  UNL     1      -3.165   2.705  -0.788  1.00  0.00           H  
HETATM   30  H2  UNL     1      -4.686   2.398  -1.752  1.00  0.00           H  
HETATM   31  H3  UNL     1      -4.587   3.711  -0.487  1.00  0.00           H  
HETATM   32  H4  UNL     1      -4.884   1.857   2.355  1.00  0.00           H  
HETATM   33  H5  UNL     1      -6.471   1.784   1.558  1.00  0.00           H  
HETATM   34  H6  UNL     1      -5.512   3.339   1.479  1.00  0.00           H  
HETATM   35  H7  UNL     1      -4.996  -0.285   0.842  1.00  0.00           H  
HETATM   36  H8  UNL     1      -4.681  -0.783  -1.632  1.00  0.00           H  
HETATM   37  H9  UNL     1      -3.639   0.673  -1.774  1.00  0.00           H  
HETATM   38  H10 UNL     1      -4.552  -3.541   0.366  1.00  0.00           H  
HETATM   39  H11 UNL     1      -2.180  -3.974   0.654  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.270  -4.770   1.187  1.00  0.00           H  
HETATM   41  H13 UNL     1       4.589  -4.099   0.992  1.00  0.00           H  
HETATM   42  H14 UNL     1       6.200  -2.448   0.342  1.00  0.00           H  
HETATM   43  H15 UNL     1       3.132   0.456  -1.677  1.00  0.00           H  
HETATM   44  H16 UNL     1       4.657  -0.259  -1.315  1.00  0.00           H  
HETATM   45  H17 UNL     1       4.851   0.584   0.952  1.00  0.00           H  
HETATM   46  H18 UNL     1       2.955   3.977  -0.523  1.00  0.00           H  
HETATM   47  H19 UNL     1       1.645   2.855   0.001  1.00  0.00           H  
HETATM   48  H20 UNL     1       2.646   2.520  -1.480  1.00  0.00           H  
HETATM   49  H21 UNL     1       4.206   4.064   1.320  1.00  0.00           H  
HETATM   50  H22 UNL     1       5.313   2.655   1.643  1.00  0.00           H  
HETATM   51  H23 UNL     1       3.686   2.704   2.467  1.00  0.00           H  
HETATM   52  H24 UNL     1      -0.570   1.292  -1.573  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4    4
CONECT    3   32   33   34
CONECT    4    5   35
CONECT    5    6   36   37
CONECT    6    7    7   27
CONECT    7    8    9
CONECT    8   38
CONECT    9   10   10   39
CONECT   10   11   26
CONECT   11   12
CONECT   12   13   13   23
CONECT   13   14   40
CONECT   14   15   15   41
CONECT   15   16   17
CONECT   16   42
CONECT   17   18   23   23
CONECT   18   19   43   44
CONECT   19   20   20   45
CONECT   20   21   22
CONECT   21   46   47   48
CONECT   22   49   50   51
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   27
CONECT   27   28
CONECT   28   52
END

HMDB0038552
     RDKit          3D
6-Deoxy-gamma-mangostin
 52 54  0  0  0  0  0  0  0  0999 V2000
   -4.2682    2.6708   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7677    1.7144    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4445    2.2337    1.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6253    0.4255    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9553   -0.1281   -1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944   -0.9623   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227   -2.1857   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3439   -2.6323   -0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9807   -3.0074    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   -2.5441    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962   -3.2874    0.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350   -2.9349    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125   -3.8054    0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082   -3.4306    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156   -2.2098    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4460   -1.8406    0.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679   -1.2692   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    0.0180   -0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0912    0.9536    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6689    2.1862    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686    2.8974   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2513    2.9820    1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8613   -1.6790   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8256   -0.8591   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1189    0.2504   -1.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784   -1.2880   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5040   -0.4591   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384    0.7780   -1.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646    2.7049   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6859    2.3977   -1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5872    3.7106   -0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8844    1.8567    2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4706    1.7844    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5120    3.3394    1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9959   -0.2852    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6810   -0.7831   -1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390    0.6733   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5517   -3.5414    0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1800   -3.9739    0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695   -4.7703    1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5889   -4.0992    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1997   -2.4482    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323    0.4556   -1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6571   -0.2585   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    0.5841    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    3.9773   -0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447    2.8548    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462    2.5197   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2062    4.0636    1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128    2.6547    1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6856    2.7037    2.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701    1.2924   -1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 17 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27  6  1  0
 26 10  1  0
 23 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  8 38  1  0
  9 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 28 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-Deoxy-g-mangostin	Generator
6-Deoxy-γ-mangostin	Generator
1,3,7-Trihydroxy-2,8-bis(3-methyl-2-butenyl)-9H-xanthen-9-one, 9ci	HMDB

Chemical Formula

C₂₃H₂₄O₅

Average Molecular Weight

380.4337

Monoisotopic Molecular Weight

380.162373878

IUPAC Name

1,3,7-trihydroxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

Traditional Name

1,3,7-trihydroxy-2,8-bis(3-methylbut-2-en-1-yl)xanthen-9-one

CAS Registry Number

105037-94-3

SMILES

CC(C)=CCC1=C(O)C2=C(OC3=C(C2=O)C(CC=C(C)C)=C(O)C=C3)C=C1O

InChI Identifier

InChI=1S/C23H24O5/c1-12(2)5-7-14-16(24)9-10-18-20(14)23(27)21-19(28-18)11-17(25)15(22(21)26)8-6-13(3)4/h5-6,9-11,24-26H,7-8H2,1-4H3

InChI Key

XEWOBYXKXJFGNN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

8-prenylated xanthones

Alternative Parents

Substituents

2-prenylated xanthone
8-prenylated xanthone
Chromone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Polyol
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038552)

Cellular substructure

Membrane (HMDB: HMDB0038552)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038552)

Source

Exogenous

Food

Food (HMDB: HMDB0038552)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0038552)

Not Available

Nutrient (HMDB: HMDB0038552)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	171 - 174 °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	0.0069 g/L	ALOGPS
logP	4.39	ALOGPS
logP	6.16	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	7.4	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	111.24 m³·mol⁻¹	ChemAxon
Polarizability	42.16 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	191.139	31661259
DarkChem	[M-H]-	188.437	31661259
DeepCCS	[M+H]+	193.254	30932474
DeepCCS	[M-H]-	190.896	30932474
DeepCCS	[M-2H]-	224.97	30932474
DeepCCS	[M+Na]+	200.182	30932474
AllCCS	[M+H]+	193.2	32859911
AllCCS	[M+H-H2O]+	190.3	32859911
AllCCS	[M+NH4]+	195.9	32859911
AllCCS	[M+Na]+	196.7	32859911
AllCCS	[M-H]-	189.9	32859911
AllCCS	[M+Na-2H]-	189.5	32859911
AllCCS	[M+HCOO]-	189.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Deoxy-gamma-mangostin	CC(C)=CCC1=C(O)C2=C(OC3=C(C2=O)C(CC=C(C)C)=C(O)C=C3)C=C1O	5053.4	Standard polar	33892256
6-Deoxy-gamma-mangostin	CC(C)=CCC1=C(O)C2=C(OC3=C(C2=O)C(CC=C(C)C)=C(O)C=C3)C=C1O	3313.8	Standard non polar	33892256
6-Deoxy-gamma-mangostin	CC(C)=CCC1=C(O)C2=C(OC3=C(C2=O)C(CC=C(C)C)=C(O)C=C3)C=C1O	3382.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Deoxy-gamma-mangostin,1TMS,isomer #1	CC(C)=CCC1=C(O)C=C2OC3=CC=C(O)C(CC=C(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	3353.5	Semi standard non polar	33892256
6-Deoxy-gamma-mangostin,1TMS,isomer #2	CC(C)=CCC1=C(O)C=C2OC3=CC=C(O[Si](C)(C)C)C(CC=C(C)C)=C3C(=O)C2=C1O	3369.3	Semi standard non polar	33892256
6-Deoxy-gamma-mangostin,1TMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=CC=C(O)C(CC=C(C)C)=C3C(=O)C2=C1O	3384.9	Semi standard non polar	33892256
6-Deoxy-gamma-mangostin,2TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=CC=C(O)C(CC=C(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	3325.2	Semi standard non polar	33892256
6-Deoxy-gamma-mangostin,2TMS,isomer #2	CC(C)=CCC1=C(O)C=C2OC3=CC=C(O[Si](C)(C)C)C(CC=C(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	3266.2	Semi standard non polar	33892256
6-Deoxy-gamma-mangostin,2TMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=CC=C(O[Si](C)(C)C)C(CC=C(C)C)=C3C(=O)C2=C1O	3300.8	Semi standard non polar	33892256
6-Deoxy-gamma-mangostin,3TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=CC=C(O[Si](C)(C)C)C(CC=C(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	3300.1	Semi standard non polar	33892256
6-Deoxy-gamma-mangostin,1TBDMS,isomer #1	CC(C)=CCC1=C(O)C=C2OC3=CC=C(O)C(CC=C(C)C)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3576.4	Semi standard non polar	33892256
6-Deoxy-gamma-mangostin,1TBDMS,isomer #2	CC(C)=CCC1=C(O)C=C2OC3=CC=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3C(=O)C2=C1O	3591.2	Semi standard non polar	33892256
6-Deoxy-gamma-mangostin,1TBDMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=CC=C(O)C(CC=C(C)C)=C3C(=O)C2=C1O	3605.1	Semi standard non polar	33892256
6-Deoxy-gamma-mangostin,2TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=CC=C(O)C(CC=C(C)C)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3776.1	Semi standard non polar	33892256
6-Deoxy-gamma-mangostin,2TBDMS,isomer #2	CC(C)=CCC1=C(O)C=C2OC3=CC=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3715.3	Semi standard non polar	33892256
6-Deoxy-gamma-mangostin,2TBDMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=CC=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3C(=O)C2=C1O	3764.8	Semi standard non polar	33892256
6-Deoxy-gamma-mangostin,3TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=CC=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3903.3	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 - 6-Deoxy-gamma-mangostin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gdu-1029000000-8534befadecdabdd6849	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Deoxy-gamma-mangostin GC-MS (3 TMS) - 70eV, Positive	splash10-001i-1000090000-0d42133c819b936127d9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Deoxy-gamma-mangostin 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 - 6-Deoxy-gamma-mangostin 10V, Positive-QTOF	splash10-001i-0009000000-18601a90d533757b482c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxy-gamma-mangostin 20V, Positive-QTOF	splash10-00pi-1009000000-520b9c4befa1654e218b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxy-gamma-mangostin 40V, Positive-QTOF	splash10-066r-7679000000-b10d940bc6794b9a7682	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxy-gamma-mangostin 10V, Negative-QTOF	splash10-004i-0009000000-42fd85b9c55d9710a7d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxy-gamma-mangostin 20V, Negative-QTOF	splash10-004i-0009000000-2a4d942f2c3a77915cb9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxy-gamma-mangostin 40V, Negative-QTOF	splash10-0bt9-1966000000-6d8efe9f3b7725d09fdf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxy-gamma-mangostin 10V, Negative-QTOF	splash10-004i-0009000000-1ff82e7905d1b9261970	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxy-gamma-mangostin 20V, Negative-QTOF	splash10-004i-0009000000-1f333e0e9dd55058ca4f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxy-gamma-mangostin 40V, Negative-QTOF	splash10-0h0u-2946000000-c322b9b769081131f9c6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxy-gamma-mangostin 10V, Positive-QTOF	splash10-014i-0093000000-1cf4fb62c806089b179d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxy-gamma-mangostin 20V, Positive-QTOF	splash10-014i-0092000000-0c3514b789df072c681e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxy-gamma-mangostin 40V, Positive-QTOF	splash10-0a4i-0192000000-4e7de36f003493fcbce8	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017939

KNApSAcK ID

C00054815

Chemspider ID

11593374

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13873657

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 6-Deoxy-gamma-mangostin (HMDB0038552)

MOL for HMDB0038552 (6-Deoxy-gamma-mangostin)

3D MOL for HMDB0038552 (6-Deoxy-gamma-mangostin)

3D SDF for HMDB0038552 (6-Deoxy-gamma-mangostin)

3D-SDF for HMDB0038552 (6-Deoxy-gamma-mangostin)

PDB for HMDB0038552 (6-Deoxy-gamma-mangostin)

3D PDB for HMDB0038552 (6-Deoxy-gamma-mangostin)

SMILES for HMDB0038552 (6-Deoxy-gamma-mangostin)

INCHI for HMDB0038552 (6-Deoxy-gamma-mangostin)

Structure for HMDB0038552 (6-Deoxy-gamma-mangostin)

3D Structure for HMDB0038552 (6-Deoxy-gamma-mangostin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra