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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:57:46 UTC

Update Date

2022-03-07 02:56:57 UTC

HMDB ID

HMDB0041292

Secondary Accession Numbers

HMDB41292

Metabolite Identification

Common Name

Mangostinone

Description

Mangostinone belongs to the class of organic compounds known as 2-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 2-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. Mangostinone has been detected, but not quantified in, fruits and purple mangosteens (Garcinia mangostana). This could make mangostinone a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Mangostinone.

Structure

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


  Mrv1652309272007382D          

 28 30  0  0  0  0            999 V2000
 2511.5511 2512.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2512.9799 2512.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2514.4088 2513.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2515.1231 2513.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2515.8376 2513.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2516.5519 2513.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2517.2663 2513.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2517.9806 2513.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2518.6951 2513.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2519.4093 2513.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2518.6951 2512.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2515.8376 2512.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2514.4088 2514.9297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2510.1209 2513.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2509.4063 2513.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2509.4063 2514.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2510.1208 2514.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2511.5505 2513.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2510.8361 2513.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2510.8361 2514.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2511.5505 2514.9293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2512.2650 2514.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2512.2650 2513.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2513.6944 2513.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2512.9800 2513.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2512.9798 2514.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2513.6944 2514.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2510.1204 2515.7562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  2  0  0  0  0
 27 24  1  0  0  0  0
 25  2  1  0  0  0  0
 24  3  1  0  0  0  0
 27 13  1  0  0  0  0
  1 18  2  0  0  0  0
 19 14  2  0  0  0  0
 17 20  2  0  0  0  0
 25 23  1  0  0  0  0
 22 26  1  0  0  0  0
 17 28  1  0  0  0  0
M  END

HMDB0041292
     RDKit          3D
Mangostinone
 52 54  0  0  0  0  0  0  0  0999 V2000
    6.2949   -1.2851   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3253   -0.1484    0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549   -0.2286    2.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5269    0.8974    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4919    1.0420   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1578    1.1326    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103    1.2805   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186    2.4050   -1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564    0.3881   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425    0.5054   -1.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003    0.4403   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    1.5526   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866    2.6956   -0.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180    1.5475    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7248    0.4324    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9038    0.4419    0.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6538   -0.6464    0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8862   -0.6680    1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3114    0.4773    2.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6576   -1.7956    1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2694   -2.9523    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0410   -2.9432    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2546   -1.8030    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0112   -1.8154   -0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217   -2.8651   -1.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527   -0.6669   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013   -0.6811   -1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100   -1.8418   -1.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6064   -2.0864    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -1.7807   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.0091   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3364   -0.2953    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858    0.6784    2.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2255   -1.1399    2.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6254    1.6786    1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    1.9979   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943    0.2551   -0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841    2.0051    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828    0.2257    1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622    2.9462   -1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215    3.1865   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901    2.0551   -2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881   -0.4866   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207    1.3999   -2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251   -0.3460   -2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338    3.4992    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737    2.4344    0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7619    1.3071    2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6419   -1.8160    1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9069   -3.8407    0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6494   -3.7952   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563   -1.9711   -2.1976 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  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 11  1  0
 26 15  1  0
 23 17  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
  6 38  1  0
  6 39  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 13 46  1  0
 14 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 28 52  1  0
M  END


  Mrv1652309272007382D          

 28 30  0  0  0  0            999 V2000
 2511.5511 2512.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2512.9799 2512.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2514.4088 2513.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2515.1231 2513.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2515.8376 2513.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2516.5519 2513.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2517.2663 2513.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2517.9806 2513.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2518.6951 2513.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2519.4093 2513.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2518.6951 2512.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2515.8376 2512.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2514.4088 2514.9297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2510.1209 2513.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2509.4063 2513.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2509.4063 2514.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2510.1208 2514.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2511.5505 2513.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2510.8361 2513.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2510.8361 2514.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2511.5505 2514.9293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2512.2650 2514.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2512.2650 2513.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2513.6944 2513.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2512.9800 2513.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2512.9798 2514.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2513.6944 2514.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2510.1204 2515.7562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  2  0  0  0  0
 27 24  1  0  0  0  0
 25  2  1  0  0  0  0
 24  3  1  0  0  0  0
 27 13  1  0  0  0  0
  1 18  2  0  0  0  0
 19 14  2  0  0  0  0
 17 20  2  0  0  0  0
 25 23  1  0  0  0  0
 22 26  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041292

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C\CC1=C(O)C2=C(OC3=C(O)C=CC=C3C2=O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O5/c1-13(2)6-4-7-14(3)10-11-15-18(25)12-19-20(21(15)26)22(27)16-8-5-9-17(24)23(16)28-19/h5-6,8-10,12,24-26H,4,7,11H2,1-3H3/b14-10+

> <INCHI_KEY>
RJLWIAOXQDZMTB-GXDHUFHOSA-N

> <FORMULA>
C23H24O5

> <MOLECULAR_WEIGHT>
380.4337

> <EXACT_MASS>
380.162373878

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.89250268382335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1,3,5-trihydroxy-9H-xanthen-9-one

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
6.087225529666666

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.973658706294423

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.2438491576597555

> <JCHEM_PKA_STRONGEST_BASIC>
-3.808528561440108

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
110.80439999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mangostinone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041292
     RDKit          3D
Mangostinone
 52 54  0  0  0  0  0  0  0  0999 V2000
    6.2949   -1.2851   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3253   -0.1484    0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549   -0.2286    2.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5269    0.8974    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4919    1.0420   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1578    1.1326    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103    1.2805   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186    2.4050   -1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564    0.3881   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425    0.5054   -1.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003    0.4403   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    1.5526   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866    2.6956   -0.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180    1.5475    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7248    0.4324    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9038    0.4419    0.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6538   -0.6464    0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8862   -0.6680    1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3114    0.4773    2.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6576   -1.7956    1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2694   -2.9523    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0410   -2.9432    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2546   -1.8030    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0112   -1.8154   -0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217   -2.8651   -1.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527   -0.6669   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013   -0.6811   -1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100   -1.8418   -1.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6064   -2.0864    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -1.7807   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.0091   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3364   -0.2953    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858    0.6784    2.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2255   -1.1399    2.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6254    1.6786    1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    1.9979   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943    0.2551   -0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841    2.0051    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828    0.2257    1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622    2.9462   -1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215    3.1865   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901    2.0551   -2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881   -0.4866   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207    1.3999   -2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251   -0.3460   -2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338    3.4992    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737    2.4344    0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7619    1.3071    2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6419   -1.8160    1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9069   -3.8407    0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6494   -3.7952   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563   -1.9711   -2.1976 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  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 11  1  0
 26 15  1  0
 23 17  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
  6 38  1  0
  6 39  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 13 46  1  0
 14 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 28 52  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  O   UNK     0    4688.2294689.915   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    4690.8964689.915   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    4693.5634691.456   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    4694.8964692.224   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    4696.2304691.456   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4697.5644692.224   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    4698.8974691.456   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    4700.2304692.224   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    4701.5644691.456   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    4702.8974692.224   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    4701.5644689.915   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    4696.2304689.915   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    4693.5634694.535   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0    4685.5594691.454   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    4684.2254692.224   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    4684.2254693.764   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    4685.5594694.534   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    4688.2284691.455   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    4686.8944692.225   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    4686.8944693.765   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0    4688.2284694.535   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0    4689.5614693.765   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    4689.5614692.225   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    4692.2304692.224   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    4690.8964691.454   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    4690.8964694.534   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    4692.2304693.764   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0    4685.5584696.078   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   25                                                            
CONECT    3    4   24                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    5                                                            
CONECT   13   27                                                            
CONECT   14   15   19                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   20   28                                                  
CONECT   18   19   23    1                                                  
CONECT   19   18   20   14                                                  
CONECT   20   19   21   17                                                  
CONECT   21   20   22                                                       
CONECT   22   23   21   26                                                  
CONECT   23   18   22   25                                                  
CONECT   24   25   27    3                                                  
CONECT   25   24    2   23                                                  
CONECT   26   27   22                                                       
CONECT   27   26   24   13                                                  
CONECT   28   17                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0041292
HETATM    1  C1  UNL     1       6.295  -1.285  -0.033  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.325  -0.148   0.911  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.355  -0.229   2.008  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.527   0.897   0.851  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.492   1.042  -0.197  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.158   1.133   0.524  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.110   1.280  -0.564  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.219   2.405  -1.452  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.156   0.388  -0.689  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.142   0.505  -1.716  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.200   0.440  -1.056  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.691   1.553  -0.378  1.00  0.00           C  
HETATM   13  O1  UNL     1      -0.887   2.696  -0.349  1.00  0.00           O  
HETATM   14  C13 UNL     1      -2.918   1.548   0.246  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.725   0.432   0.228  1.00  0.00           C  
HETATM   16  O2  UNL     1      -4.904   0.442   0.833  1.00  0.00           O  
HETATM   17  C15 UNL     1      -5.654  -0.646   0.797  1.00  0.00           C  
HETATM   18  C16 UNL     1      -6.886  -0.668   1.417  1.00  0.00           C  
HETATM   19  O3  UNL     1      -7.311   0.477   2.074  1.00  0.00           O  
HETATM   20  C17 UNL     1      -7.658  -1.796   1.377  1.00  0.00           C  
HETATM   21  C18 UNL     1      -7.269  -2.952   0.735  1.00  0.00           C  
HETATM   22  C19 UNL     1      -6.041  -2.943   0.112  1.00  0.00           C  
HETATM   23  C20 UNL     1      -5.255  -1.803   0.149  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.011  -1.815  -0.489  1.00  0.00           C  
HETATM   25  O4  UNL     1      -3.622  -2.865  -1.091  1.00  0.00           O  
HETATM   26  C22 UNL     1      -3.253  -0.667  -0.435  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.001  -0.681  -1.078  1.00  0.00           C  
HETATM   28  O5  UNL     1      -1.610  -1.842  -1.721  1.00  0.00           O  
HETATM   29  H1  UNL     1       5.606  -2.086   0.334  1.00  0.00           H  
HETATM   30  H2  UNL     1       7.309  -1.781  -0.073  1.00  0.00           H  
HETATM   31  H3  UNL     1       6.075  -1.009  -1.080  1.00  0.00           H  
HETATM   32  H4  UNL     1       8.336  -0.295   1.482  1.00  0.00           H  
HETATM   33  H5  UNL     1       7.286   0.678   2.657  1.00  0.00           H  
HETATM   34  H6  UNL     1       7.226  -1.140   2.605  1.00  0.00           H  
HETATM   35  H7  UNL     1       5.625   1.679   1.586  1.00  0.00           H  
HETATM   36  H8  UNL     1       4.707   1.998  -0.745  1.00  0.00           H  
HETATM   37  H9  UNL     1       4.494   0.255  -0.955  1.00  0.00           H  
HETATM   38  H10 UNL     1       3.084   2.005   1.168  1.00  0.00           H  
HETATM   39  H11 UNL     1       2.983   0.226   1.132  1.00  0.00           H  
HETATM   40  H12 UNL     1       1.362   2.946  -1.796  1.00  0.00           H  
HETATM   41  H13 UNL     1       2.922   3.186  -1.022  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.790   2.055  -2.370  1.00  0.00           H  
HETATM   43  H15 UNL     1       1.088  -0.487  -0.018  1.00  0.00           H  
HETATM   44  H16 UNL     1       0.221   1.400  -2.365  1.00  0.00           H  
HETATM   45  H17 UNL     1       0.225  -0.346  -2.409  1.00  0.00           H  
HETATM   46  H18 UNL     1      -1.234   3.499   0.138  1.00  0.00           H  
HETATM   47  H19 UNL     1      -3.274   2.434   0.768  1.00  0.00           H  
HETATM   48  H20 UNL     1      -6.762   1.307   2.113  1.00  0.00           H  
HETATM   49  H21 UNL     1      -8.642  -1.816   1.872  1.00  0.00           H  
HETATM   50  H22 UNL     1      -7.907  -3.841   0.719  1.00  0.00           H  
HETATM   51  H23 UNL     1      -5.649  -3.795  -0.415  1.00  0.00           H  
HETATM   52  H24 UNL     1      -0.756  -1.971  -2.198  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   38   39
CONECT    7    8    9    9
CONECT    8   40   41   42
CONECT    9   10   43
CONECT   10   11   44   45
CONECT   11   12   12   27
CONECT   12   13   14
CONECT   13   46
CONECT   14   15   15   47
CONECT   15   16   26
CONECT   16   17
CONECT   17   18   18   23
CONECT   18   19   20
CONECT   19   48
CONECT   20   21   21   49
CONECT   21   22   50
CONECT   22   23   23   51
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   27
CONECT   27   28
CONECT   28   52
END

HMDB0041292
     RDKit          3D
Mangostinone
 52 54  0  0  0  0  0  0  0  0999 V2000
    6.2949   -1.2851   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3253   -0.1484    0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549   -0.2286    2.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5269    0.8974    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4919    1.0420   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1578    1.1326    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103    1.2805   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186    2.4050   -1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564    0.3881   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425    0.5054   -1.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003    0.4403   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    1.5526   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866    2.6956   -0.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180    1.5475    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7248    0.4324    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9038    0.4419    0.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6538   -0.6464    0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8862   -0.6680    1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3114    0.4773    2.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6576   -1.7956    1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2694   -2.9523    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0410   -2.9432    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2546   -1.8030    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0112   -1.8154   -0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217   -2.8651   -1.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527   -0.6669   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013   -0.6811   -1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100   -1.8418   -1.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6064   -2.0864    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -1.7807   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.0091   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3364   -0.2953    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858    0.6784    2.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2255   -1.1399    2.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6254    1.6786    1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    1.9979   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943    0.2551   -0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841    2.0051    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828    0.2257    1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622    2.9462   -1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215    3.1865   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901    2.0551   -2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881   -0.4866   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207    1.3999   -2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251   -0.3460   -2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338    3.4992    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737    2.4344    0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7619    1.3071    2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6419   -1.8160    1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9069   -3.8407    0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6494   -3.7952   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563   -1.9711   -2.1976 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  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 11  1  0
 26 15  1  0
 23 17  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
  6 38  1  0
  6 39  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 13 46  1  0
 14 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 28 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Geranyl-1,3,5-trihydroxyxanthone	HMDB

Chemical Formula

C₂₃H₂₄O₅

Average Molecular Weight

380.4337

Monoisotopic Molecular Weight

380.162373878

IUPAC Name

2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1,3,5-trihydroxy-9H-xanthen-9-one

Traditional Name

mangostinone

CAS Registry Number

166197-40-6

SMILES

CC(C)=CCC\C(C)=C\CC1=C(O)C2=C(OC3=C(O)C=CC=C3C2=O)C=C1O

InChI Identifier

InChI=1S/C23H24O5/c1-13(2)6-4-7-14(3)10-11-15-18(25)12-19-20(21(15)26)22(27)16-8-5-9-17(24)23(16)28-19/h5-6,8-10,12,24-26H,4,7,11H2,1-3H3/b14-10+

InChI Key

RJLWIAOXQDZMTB-GXDHUFHOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 2-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

2-prenylated xanthones

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041292)

Cellular substructure

Membrane (HMDB: HMDB0041292)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041292)

Source

Exogenous

Food

Food (HMDB: HMDB0041292)

Fruit

Tropical fruit

Purple mangosteen (FooDB: FOOD00406)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0041292)

Not Available

Nutrient (HMDB: HMDB0041292)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00025 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0086 g/L	ALOGPS
logP	4.82	ALOGPS
logP	6.09	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	7.24	ChemAxon
pKa (Strongest Basic)	-3.8	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	5	ChemAxon
Refractivity	110.8 m³·mol⁻¹	ChemAxon
Polarizability	41.89 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]+	192.3	31661259
DarkChem	[M-H]-	190.682	31661259
DeepCCS	[M+H]+	190.176	30932474
DeepCCS	[M-H]-	187.818	30932474
DeepCCS	[M-2H]-	222.039	30932474
DeepCCS	[M+Na]+	197.478	30932474
AllCCS	[M+H]+	196.1	32859911
AllCCS	[M+H-H2O]+	193.2	32859911
AllCCS	[M+NH4]+	198.8	32859911
AllCCS	[M+Na]+	199.6	32859911
AllCCS	[M-H]-	190.9	32859911
AllCCS	[M+Na-2H]-	190.9	32859911
AllCCS	[M+HCOO]-	190.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mangostinone	CC(C)=CCC\C(C)=C\CC1=C(O)C2=C(OC3=C(O)C=CC=C3C2=O)C=C1O	4871.7	Standard polar	33892256
Mangostinone	CC(C)=CCC\C(C)=C\CC1=C(O)C2=C(OC3=C(O)C=CC=C3C2=O)C=C1O	3212.2	Standard non polar	33892256
Mangostinone	CC(C)=CCC\C(C)=C\CC1=C(O)C2=C(OC3=C(O)C=CC=C3C2=O)C=C1O	3461.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mangostinone,1TMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(O)C=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	3388.6	Semi standard non polar	33892256
Mangostinone,1TMS,isomer #2	CC(C)=CCC/C(C)=C/CC1=C(O)C=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O	3410.1	Semi standard non polar	33892256
Mangostinone,1TMS,isomer #3	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	3385.8	Semi standard non polar	33892256
Mangostinone,2TMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	3315.1	Semi standard non polar	33892256
Mangostinone,2TMS,isomer #2	CC(C)=CCC/C(C)=C/CC1=C(O)C=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	3327.3	Semi standard non polar	33892256
Mangostinone,2TMS,isomer #3	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O	3311.7	Semi standard non polar	33892256
Mangostinone,3TMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C=C2OC3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C1O[Si](C)(C)C	3339.3	Semi standard non polar	33892256
Mangostinone,1TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(O)C=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3639.5	Semi standard non polar	33892256
Mangostinone,1TBDMS,isomer #2	CC(C)=CCC/C(C)=C/CC1=C(O)C=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1O	3653.9	Semi standard non polar	33892256
Mangostinone,1TBDMS,isomer #3	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(O)C=CC=C3C(=O)C2=C1O	3631.4	Semi standard non polar	33892256
Mangostinone,2TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(O)C=CC=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3791.4	Semi standard non polar	33892256
Mangostinone,2TBDMS,isomer #2	CC(C)=CCC/C(C)=C/CC1=C(O)C=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3786.8	Semi standard non polar	33892256
Mangostinone,2TBDMS,isomer #3	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1O	3797.0	Semi standard non polar	33892256
Mangostinone,3TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3934.7	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 - Mangostinone GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-8549000000-06b1083f27f16fd57608	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mangostinone GC-MS (3 TMS) - 70eV, Positive	splash10-001i-2000190000-641beb559a493d2fea75	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mangostinone 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 - Mangostinone 10V, Positive-QTOF	splash10-001i-0109000000-4db07b099f41456cc015	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangostinone 20V, Positive-QTOF	splash10-0aor-9777000000-a9707fd3564925781530	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangostinone 40V, Positive-QTOF	splash10-066r-9111000000-173803219d350382f889	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangostinone 10V, Negative-QTOF	splash10-004i-0009000000-7231be6437137ce70807	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangostinone 20V, Negative-QTOF	splash10-004i-0019000000-7d0dc5c955d94a611dfb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangostinone 40V, Negative-QTOF	splash10-06r6-2896000000-f7364b9606bb90934d97	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangostinone 10V, Positive-QTOF	splash10-001i-0019000000-74dff0643e3a8fef4a62	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangostinone 20V, Positive-QTOF	splash10-0a4i-4092000000-59613a6953c69a610b19	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangostinone 40V, Positive-QTOF	splash10-0pdi-8590000000-d5db8a7522fba11342d5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangostinone 10V, Negative-QTOF	splash10-004i-0009000000-1ff82e7905d1b9261970	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangostinone 20V, Negative-QTOF	splash10-01t9-0049000000-3972b402bb8ef614f487	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangostinone 40V, Negative-QTOF	splash10-0pc0-1596000000-adf15b6f5b9599470d05	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

FDB021209

KNApSAcK ID

C00030726

Chemspider ID

4979848

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6478778

PDB ID

Not Available

ChEBI ID

175012

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1891151

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 Mangostinone (HMDB0041292)

MOL for HMDB0041292 (Mangostinone)

3D MOL for HMDB0041292 (Mangostinone)

3D SDF for HMDB0041292 (Mangostinone)

3D-SDF for HMDB0041292 (Mangostinone)

PDB for HMDB0041292 (Mangostinone)

3D PDB for HMDB0041292 (Mangostinone)

SMILES for HMDB0041292 (Mangostinone)

INCHI for HMDB0041292 (Mangostinone)

Structure for HMDB0041292 (Mangostinone)

3D Structure for HMDB0041292 (Mangostinone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra