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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:12:38 UTC

Update Date

2022-03-07 02:57:03 UTC

HMDB ID

HMDB0041522

Secondary Accession Numbers

HMDB41522

Metabolite Identification

Common Name

3-Isomangostin hydrate

Description

3-Isomangostin hydrate 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. 3-Isomangostin hydrate has been detected, but not quantified in, fruits. This could make 3-isomangostin hydrate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Isomangostin hydrate.

Structure

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


  Mrv0541 05061312432D          

 31 34  0  0  0  0            999 V2000
    7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3197    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    2.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    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
    6.4302    2.0625    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
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    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 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
    5.7158    3.3000    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
    3.5724    3.7125    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
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    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
    7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18 13  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 12  2  0  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 13  1  0  0  0  0
 22 14  2  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23  8  1  0  0  0  0
 24  3  1  0  0  0  0
 24  4  1  0  0  0  0
 24  9  1  0  0  0  0
 25 14  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  2  0  0  0  0
 28 23  1  0  0  0  0
 29  5  1  0  0  0  0
 29 22  1  0  0  0  0
 30 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 15  1  0  0  0  0
 31 24  1  0  0  0  0
M  END

HMDB0041522
     RDKit          3D
3-Isomangostin hydrate
 59 62  0  0  0  0  0  0  0  0999 V2000
    5.1987    3.3029    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6235    2.1601    1.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2943    1.9295    1.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911    2.2234    2.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297    2.8063    3.7038 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562    1.9566    2.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    1.3923    1.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797    1.1486    2.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378    0.6166    1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7848    0.3640    1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5607   -0.2024    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525   -0.5391   -0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199   -0.2909   -1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476   -0.6040   -2.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374    0.2782   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043    0.5107   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883    0.2173   -1.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829    1.0694    0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304    1.3475    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293    1.0913   -0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1882   -0.0491   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266   -1.4149   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686   -2.3480   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9404   -1.6205    0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016   -1.9091   -1.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9302   -1.1402   -1.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3816   -0.8834   -1.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8330   -0.8959   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0817   -0.0293   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1730   -2.3412    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8811   -0.4290    0.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    3.9683    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7633    3.9100    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592    3.1120   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125    2.9962    3.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752    2.1895    3.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103    0.6235    2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104   -1.0132   -3.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387    0.9617   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736    2.0560   -1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8221   -0.0809   -1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9887    0.1730    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141   -2.1419    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529   -3.3718   -0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -2.2646   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830   -2.6237    1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480   -0.8469    1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639   -1.7151    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851   -1.5620   -2.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -0.7221   -2.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7813   -2.2417   -2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9431   -1.6338   -2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6142    0.1126   -2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7963    1.0140   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3968   -0.1140    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9098   -0.3787   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1589   -2.6449   -0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3980   -2.9602   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0440   -2.5190    1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 12 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 19  3  1  0
 18  7  1  0
 15  9  1  0
 31 11  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  6 36  1  0
 10 37  1  0
 14 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 29 54  1  0
 29 55  1  0
 29 56  1  0
 30 57  1  0
 30 58  1  0
 30 59  1  0
M  END


  Mrv0541 05061312432D          

 31 34  0  0  0  0            999 V2000
    7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3197    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    2.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    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
    6.4302    2.0625    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
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    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 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
    5.7158    3.3000    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
    3.5724    3.7125    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
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    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
    7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18 13  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 12  2  0  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 13  1  0  0  0  0
 22 14  2  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23  8  1  0  0  0  0
 24  3  1  0  0  0  0
 24  4  1  0  0  0  0
 24  9  1  0  0  0  0
 25 14  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  2  0  0  0  0
 28 23  1  0  0  0  0
 29  5  1  0  0  0  0
 29 22  1  0  0  0  0
 30 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 15  1  0  0  0  0
 31 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041522

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C2OC3=C(C(O)=C4CCC(C)(C)OC4=C3)C(=O)C2=C1CCC(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O7/c1-23(2,28)8-6-13-18-16(10-14(25)22(13)29-5)30-17-11-15-12(7-9-24(3,4)31-15)20(26)19(17)21(18)27/h10-11,25-26,28H,6-9H2,1-5H3

> <INCHI_KEY>
REZOIULTUMSCRT-UHFFFAOYSA-N

> <FORMULA>
C24H28O7

> <MOLECULAR_WEIGHT>
428.4749

> <EXACT_MASS>
428.18350325

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.584759711685685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,9-dihydroxy-7-(3-hydroxy-3-methylbutyl)-8-methoxy-2,2-dimethyl-2,3,4,6-tetrahydro-1,11-dioxatetracen-6-one

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
4.531807705666665

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.845656830151084

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.013543655969597

> <JCHEM_PKA_STRONGEST_BASIC>
-2.630420748619806

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
115.90099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,9-dihydroxy-7-(3-hydroxy-3-methylbutyl)-8-methoxy-2,2-dimethyl-3,4-dihydro-1,11-dioxatetracen-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041522
     RDKit          3D
3-Isomangostin hydrate
 59 62  0  0  0  0  0  0  0  0999 V2000
    5.1987    3.3029    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6235    2.1601    1.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2943    1.9295    1.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911    2.2234    2.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297    2.8063    3.7038 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562    1.9566    2.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    1.3923    1.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797    1.1486    2.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378    0.6166    1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7848    0.3640    1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5607   -0.2024    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525   -0.5391   -0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199   -0.2909   -1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476   -0.6040   -2.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374    0.2782   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043    0.5107   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883    0.2173   -1.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829    1.0694    0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304    1.3475    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293    1.0913   -0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1882   -0.0491   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266   -1.4149   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686   -2.3480   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9404   -1.6205    0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016   -1.9091   -1.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9302   -1.1402   -1.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3816   -0.8834   -1.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8330   -0.8959   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0817   -0.0293   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1730   -2.3412    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8811   -0.4290    0.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    3.9683    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7633    3.9100    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592    3.1120   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125    2.9962    3.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752    2.1895    3.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103    0.6235    2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104   -1.0132   -3.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387    0.9617   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736    2.0560   -1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8221   -0.0809   -1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9887    0.1730    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141   -2.1419    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529   -3.3718   -0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -2.2646   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830   -2.6237    1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480   -0.8469    1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639   -1.7151    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851   -1.5620   -2.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -0.7221   -2.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7813   -2.2417   -2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9431   -1.6338   -2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6142    0.1126   -2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7963    1.0140   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3968   -0.1140    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9098   -0.3787   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1589   -2.6449   -0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3980   -2.9602   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0440   -2.5190    1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 12 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 19  3  1  0
 18  7  1  0
 15  9  1  0
 31 11  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  6 36  1  0
 10 37  1  0
 14 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 29 54  1  0
 29 55  1  0
 29 56  1  0
 30 57  1  0
 30 58  1  0
 30 59  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      13.337  12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.797  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.151   4.887   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.141   3.173   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.671   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      14.877  10.780   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      14.671   6.930   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   24                                                            
CONECT    5   29                                                            
CONECT    6    8   13                                                       
CONECT    7    9   12                                                       
CONECT    8    6   23                                                       
CONECT    9    7   24                                                       
CONECT   10   14   16                                                       
CONECT   11   15   17                                                       
CONECT   12    7   15   20                                                  
CONECT   13    6   18   22                                                  
CONECT   14   10   22   25                                                  
CONECT   15   11   12   31                                                  
CONECT   16   10   18   30                                                  
CONECT   17   11   19   30                                                  
CONECT   18   13   16   21                                                  
CONECT   19   17   20   21                                                  
CONECT   20   12   19   26                                                  
CONECT   21   18   19   27                                                  
CONECT   22   13   14   29                                                  
CONECT   23    1    2    8   28                                             
CONECT   24    3    4    9   31                                             
CONECT   25   14                                                            
CONECT   26   20                                                            
CONECT   27   21                                                            
CONECT   28   23                                                            
CONECT   29    5   22                                                       
CONECT   30   16   17                                                       
CONECT   31   15   24                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0041522
HETATM    1  C1  UNL     1       5.199   3.303   0.667  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.624   2.160   1.201  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.294   1.930   1.465  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.691   2.223   2.643  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.430   2.806   3.704  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.356   1.957   2.815  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.595   1.392   1.818  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.680   1.149   2.005  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.438   0.617   1.082  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.785   0.364   1.292  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.561  -0.202   0.289  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.052  -0.539  -0.944  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.720  -0.291  -1.156  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.148  -0.604  -2.366  1.00  0.00           O  
HETATM   15  C11 UNL     1      -0.937   0.278  -0.150  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.404   0.511  -0.408  1.00  0.00           C  
HETATM   17  O5  UNL     1       0.888   0.217  -1.510  1.00  0.00           O  
HETATM   18  C13 UNL     1       1.183   1.069   0.574  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.530   1.347   0.425  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.229   1.091  -0.844  1.00  0.00           C  
HETATM   21  C16 UNL     1       4.188  -0.049  -0.739  1.00  0.00           C  
HETATM   22  C17 UNL     1       3.727  -1.415  -0.433  1.00  0.00           C  
HETATM   23  C18 UNL     1       4.969  -2.348  -0.415  1.00  0.00           C  
HETATM   24  C19 UNL     1       2.940  -1.621   0.808  1.00  0.00           C  
HETATM   25  O6  UNL     1       3.002  -1.909  -1.546  1.00  0.00           O  
HETATM   26  C20 UNL     1      -3.930  -1.140  -1.979  1.00  0.00           C  
HETATM   27  C21 UNL     1      -5.382  -0.883  -1.776  1.00  0.00           C  
HETATM   28  C22 UNL     1      -5.833  -0.896  -0.354  1.00  0.00           C  
HETATM   29  C23 UNL     1      -7.082  -0.029  -0.201  1.00  0.00           C  
HETATM   30  C24 UNL     1      -6.173  -2.341   0.008  1.00  0.00           C  
HETATM   31  O7  UNL     1      -4.881  -0.429   0.552  1.00  0.00           O  
HETATM   32  H1  UNL     1       4.389   3.968   0.300  1.00  0.00           H  
HETATM   33  H2  UNL     1       5.763   3.910   1.408  1.00  0.00           H  
HETATM   34  H3  UNL     1       5.859   3.112  -0.226  1.00  0.00           H  
HETATM   35  H4  UNL     1       4.413   2.996   3.559  1.00  0.00           H  
HETATM   36  H5  UNL     1       0.875   2.190   3.752  1.00  0.00           H  
HETATM   37  H6  UNL     1      -3.210   0.623   2.264  1.00  0.00           H  
HETATM   38  H7  UNL     1      -1.610  -1.013  -3.146  1.00  0.00           H  
HETATM   39  H8  UNL     1       2.639   0.962  -1.745  1.00  0.00           H  
HETATM   40  H9  UNL     1       3.874   2.056  -1.046  1.00  0.00           H  
HETATM   41  H10 UNL     1       4.822  -0.081  -1.688  1.00  0.00           H  
HETATM   42  H11 UNL     1       4.989   0.173   0.041  1.00  0.00           H  
HETATM   43  H12 UNL     1       5.614  -2.142   0.435  1.00  0.00           H  
HETATM   44  H13 UNL     1       4.553  -3.372  -0.336  1.00  0.00           H  
HETATM   45  H14 UNL     1       5.443  -2.265  -1.413  1.00  0.00           H  
HETATM   46  H15 UNL     1       3.183  -2.624   1.287  1.00  0.00           H  
HETATM   47  H16 UNL     1       3.048  -0.847   1.580  1.00  0.00           H  
HETATM   48  H17 UNL     1       1.864  -1.715   0.560  1.00  0.00           H  
HETATM   49  H18 UNL     1       3.485  -1.562  -2.339  1.00  0.00           H  
HETATM   50  H19 UNL     1      -3.598  -0.722  -2.965  1.00  0.00           H  
HETATM   51  H20 UNL     1      -3.781  -2.242  -2.056  1.00  0.00           H  
HETATM   52  H21 UNL     1      -5.943  -1.634  -2.393  1.00  0.00           H  
HETATM   53  H22 UNL     1      -5.614   0.113  -2.246  1.00  0.00           H  
HETATM   54  H23 UNL     1      -6.796   1.014  -0.391  1.00  0.00           H  
HETATM   55  H24 UNL     1      -7.397  -0.114   0.876  1.00  0.00           H  
HETATM   56  H25 UNL     1      -7.910  -0.379  -0.823  1.00  0.00           H  
HETATM   57  H26 UNL     1      -7.159  -2.645  -0.362  1.00  0.00           H  
HETATM   58  H27 UNL     1      -5.398  -2.960  -0.513  1.00  0.00           H  
HETATM   59  H28 UNL     1      -6.044  -2.519   1.095  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4    4   19
CONECT    4    5    6
CONECT    5   35
CONECT    6    7    7   36
CONECT    7    8   18
CONECT    8    9
CONECT    9   10   10   15
CONECT   10   11   37
CONECT   11   12   12   31
CONECT   12   13   26
CONECT   13   14   15   15
CONECT   14   38
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19   19
CONECT   19   20
CONECT   20   21   39   40
CONECT   21   22   41   42
CONECT   22   23   24   25
CONECT   23   43   44   45
CONECT   24   46   47   48
CONECT   25   49
CONECT   26   27   50   51
CONECT   27   28   52   53
CONECT   28   29   30   31
CONECT   29   54   55   56
CONECT   30   57   58   59
END

HMDB0041522
     RDKit          3D
3-Isomangostin hydrate
 59 62  0  0  0  0  0  0  0  0999 V2000
    5.1987    3.3029    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6235    2.1601    1.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2943    1.9295    1.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911    2.2234    2.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297    2.8063    3.7038 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562    1.9566    2.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    1.3923    1.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797    1.1486    2.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378    0.6166    1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7848    0.3640    1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5607   -0.2024    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525   -0.5391   -0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199   -0.2909   -1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476   -0.6040   -2.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374    0.2782   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043    0.5107   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883    0.2173   -1.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829    1.0694    0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304    1.3475    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293    1.0913   -0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1882   -0.0491   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266   -1.4149   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686   -2.3480   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9404   -1.6205    0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016   -1.9091   -1.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9302   -1.1402   -1.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3816   -0.8834   -1.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8330   -0.8959   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0817   -0.0293   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1730   -2.3412    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8811   -0.4290    0.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    3.9683    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7633    3.9100    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592    3.1120   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125    2.9962    3.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752    2.1895    3.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103    0.6235    2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104   -1.0132   -3.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387    0.9617   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736    2.0560   -1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8221   -0.0809   -1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9887    0.1730    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141   -2.1419    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529   -3.3718   -0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -2.2646   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830   -2.6237    1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480   -0.8469    1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639   -1.7151    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851   -1.5620   -2.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -0.7221   -2.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7813   -2.2417   -2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9431   -1.6338   -2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6142    0.1126   -2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7963    1.0140   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3968   -0.1140    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9098   -0.3787   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1589   -2.6449   -0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3980   -2.9602   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0440   -2.5190    1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 12 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 19  3  1  0
 18  7  1  0
 15  9  1  0
 31 11  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  6 36  1  0
 10 37  1  0
 14 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 29 54  1  0
 29 55  1  0
 29 56  1  0
 30 57  1  0
 30 58  1  0
 30 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Isomangostin hydric acid	Generator

Chemical Formula

C₂₄H₂₈O₇

Average Molecular Weight

428.4749

Monoisotopic Molecular Weight

428.18350325

IUPAC Name

5,9-dihydroxy-7-(3-hydroxy-3-methylbutyl)-8-methoxy-2,2-dimethyl-2,3,4,6-tetrahydro-1,11-dioxatetracen-6-one

Traditional Name

5,9-dihydroxy-7-(3-hydroxy-3-methylbutyl)-8-methoxy-2,2-dimethyl-3,4-dihydro-1,11-dioxatetracen-6-one

CAS Registry Number

26063-96-7

SMILES

COC1=C(O)C=C2OC3=C(C(O)=C4CCC(C)(C)OC4=C3)C(=O)C2=C1CCC(C)(C)O

InChI Identifier

InChI=1S/C24H28O7/c1-23(2,28)8-6-13-18-16(10-14(25)22(13)29-5)30-17-11-15-12(7-9-24(3,4)31-15)20(26)19(17)21(18)27/h10-11,25-26,28H,6-9H2,1-5H3

InChI Key

REZOIULTUMSCRT-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

8-prenylated xanthone
Pyranoxanthone
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Tertiary alcohol
Ether
Oxacycle
Alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041522)

Membrane (HMDB: HMDB0041522)
Cell membrane (HMDB: HMDB0041522)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041522)

Source

Exogenous

Food

Food (HMDB: HMDB0041522)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0041522)

Not Available

Nutrient (HMDB: HMDB0041522)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	182 - 183 °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	0.011 g/L	ALOGPS
logP	3.97	ALOGPS
logP	4.53	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	8.01	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	115.9 m³·mol⁻¹	ChemAxon
Polarizability	46.58 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	200.167	31661259
DarkChem	[M-H]-	200.589	31661259
DeepCCS	[M+H]+	211.712	30932474
DeepCCS	[M-H]-	209.354	30932474
DeepCCS	[M-2H]-	242.447	30932474
DeepCCS	[M+Na]+	217.805	30932474
AllCCS	[M+H]+	202.6	32859911
AllCCS	[M+H-H2O]+	200.1	32859911
AllCCS	[M+NH4]+	204.9	32859911
AllCCS	[M+Na]+	205.5	32859911
AllCCS	[M-H]-	209.0	32859911
AllCCS	[M+Na-2H]-	209.6	32859911
AllCCS	[M+HCOO]-	210.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Isomangostin hydrate	COC1=C(O)C=C2OC3=C(C(O)=C4CCC(C)(C)OC4=C3)C(=O)C2=C1CCC(C)(C)O	4590.1	Standard polar	33892256
3-Isomangostin hydrate	COC1=C(O)C=C2OC3=C(C(O)=C4CCC(C)(C)OC4=C3)C(=O)C2=C1CCC(C)(C)O	3569.4	Standard non polar	33892256
3-Isomangostin hydrate	COC1=C(O)C=C2OC3=C(C(O)=C4CCC(C)(C)OC4=C3)C(=O)C2=C1CCC(C)(C)O	3765.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Isomangostin hydrate,1TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C2OC3=CC4=C(CCC(C)(C)O4)C(O)=C3C(=O)C2=C1CCC(C)(C)O	3335.1	Semi standard non polar	33892256
3-Isomangostin hydrate,1TMS,isomer #2	COC1=C(O)C=C2OC3=CC4=C(CCC(C)(C)O4)C(O[Si](C)(C)C)=C3C(=O)C2=C1CCC(C)(C)O	3344.0	Semi standard non polar	33892256
3-Isomangostin hydrate,1TMS,isomer #3	COC1=C(O)C=C2OC3=CC4=C(CCC(C)(C)O4)C(O)=C3C(=O)C2=C1CCC(C)(C)O[Si](C)(C)C	3438.2	Semi standard non polar	33892256
3-Isomangostin hydrate,2TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C2OC3=CC4=C(CCC(C)(C)O4)C(O[Si](C)(C)C)=C3C(=O)C2=C1CCC(C)(C)O	3303.5	Semi standard non polar	33892256
3-Isomangostin hydrate,2TMS,isomer #2	COC1=C(O[Si](C)(C)C)C=C2OC3=CC4=C(CCC(C)(C)O4)C(O)=C3C(=O)C2=C1CCC(C)(C)O[Si](C)(C)C	3376.6	Semi standard non polar	33892256
3-Isomangostin hydrate,2TMS,isomer #3	COC1=C(O)C=C2OC3=CC4=C(CCC(C)(C)O4)C(O[Si](C)(C)C)=C3C(=O)C2=C1CCC(C)(C)O[Si](C)(C)C	3366.7	Semi standard non polar	33892256
3-Isomangostin hydrate,3TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C2OC3=CC4=C(CCC(C)(C)O4)C(O[Si](C)(C)C)=C3C(=O)C2=C1CCC(C)(C)O[Si](C)(C)C	3358.4	Semi standard non polar	33892256
3-Isomangostin hydrate,1TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=CC4=C(CCC(C)(C)O4)C(O)=C3C(=O)C2=C1CCC(C)(C)O	3552.3	Semi standard non polar	33892256
3-Isomangostin hydrate,1TBDMS,isomer #2	COC1=C(O)C=C2OC3=CC4=C(CCC(C)(C)O4)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1CCC(C)(C)O	3543.2	Semi standard non polar	33892256
3-Isomangostin hydrate,1TBDMS,isomer #3	COC1=C(O)C=C2OC3=CC4=C(CCC(C)(C)O4)C(O)=C3C(=O)C2=C1CCC(C)(C)O[Si](C)(C)C(C)(C)C	3669.7	Semi standard non polar	33892256
3-Isomangostin hydrate,2TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=CC4=C(CCC(C)(C)O4)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1CCC(C)(C)O	3684.0	Semi standard non polar	33892256
3-Isomangostin hydrate,2TBDMS,isomer #2	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=CC4=C(CCC(C)(C)O4)C(O)=C3C(=O)C2=C1CCC(C)(C)O[Si](C)(C)C(C)(C)C	3820.0	Semi standard non polar	33892256
3-Isomangostin hydrate,2TBDMS,isomer #3	COC1=C(O)C=C2OC3=CC4=C(CCC(C)(C)O4)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1CCC(C)(C)O[Si](C)(C)C(C)(C)C	3811.0	Semi standard non polar	33892256
3-Isomangostin hydrate,3TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=CC4=C(CCC(C)(C)O4)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1CCC(C)(C)O[Si](C)(C)C(C)(C)C	3982.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Isomangostin hydrate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bt9-9046700000-c74d008cba6f2686abf9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Isomangostin hydrate GC-MS (3 TMS) - 70eV, Positive	splash10-0059-4200039000-1f40ff7b5db717ec37ca	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Isomangostin hydrate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Isomangostin hydrate 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 - 3-Isomangostin hydrate 10V, Positive-QTOF	splash10-03di-0004900000-f672767a2368a1baeb06	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Isomangostin hydrate 20V, Positive-QTOF	splash10-074i-2009100000-1992c32976be60bbf1e9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Isomangostin hydrate 40V, Positive-QTOF	splash10-0avi-5029000000-2e47137e10094133dc71	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Isomangostin hydrate 10V, Negative-QTOF	splash10-004i-0001900000-f571e7c8abe80e634d23	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Isomangostin hydrate 20V, Negative-QTOF	splash10-05di-0008900000-65a5bc04859d5440a044	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Isomangostin hydrate 40V, Negative-QTOF	splash10-004m-1259100000-023d81b7e20c553d1978	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Isomangostin hydrate 10V, Negative-QTOF	splash10-004i-0000900000-3f017d04e9063a16e11f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Isomangostin hydrate 20V, Negative-QTOF	splash10-004i-0005900000-e002b45c853d6df0ae56	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Isomangostin hydrate 40V, Negative-QTOF	splash10-0f9l-0049200000-1ea5519a34f00033c0af	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Isomangostin hydrate 10V, Positive-QTOF	splash10-08i0-0005900000-b18a5456aba4a7fc1703	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Isomangostin hydrate 20V, Positive-QTOF	splash10-0a6r-0019300000-34d44e12828f3dc034e4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Isomangostin hydrate 40V, Positive-QTOF	splash10-0k9j-0169100000-2f724019993bc7fa2d56	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021498

KNApSAcK ID

C00034764

Chemspider ID

26342705

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13873658

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 3-Isomangostin hydrate (HMDB0041522)

MOL for HMDB0041522 (3-Isomangostin hydrate)

3D MOL for HMDB0041522 (3-Isomangostin hydrate)

3D SDF for HMDB0041522 (3-Isomangostin hydrate)

3D-SDF for HMDB0041522 (3-Isomangostin hydrate)

PDB for HMDB0041522 (3-Isomangostin hydrate)

3D PDB for HMDB0041522 (3-Isomangostin hydrate)

SMILES for HMDB0041522 (3-Isomangostin hydrate)

INCHI for HMDB0041522 (3-Isomangostin hydrate)

Structure for HMDB0041522 (3-Isomangostin hydrate)

3D Structure for HMDB0041522 (3-Isomangostin hydrate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra