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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:52 UTC

Update Date

2022-03-07 02:52:11 UTC

HMDB ID

HMDB0029511

Secondary Accession Numbers

HMDB29511

Metabolite Identification

Common Name

Garcinone C

Description

Garcinone C 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. Garcinone C has been detected, but not quantified in, fruits and purple mangosteens (Garcinia mangostana). This could make garcinone C a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Garcinone C.

Structure

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


  Mrv0541 02241210352D          

 30 32  0  0  0  0            999 V2000
    3.2558    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9707   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7448   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7448   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8882   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8882   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8882    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707    1.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END

HMDB0029511
     RDKit          3D
Garcinone C
 56 58  0  0  0  0  0  0  0  0999 V2000
    5.9084    2.9241    1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9548    1.7180    0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2657    1.6811   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    0.8895    1.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896   -0.3189    2.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648   -0.7759    0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162   -1.4116   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932   -1.5836   -0.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300   -1.8782   -1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424   -1.6904   -1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884   -2.1309   -2.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371   -1.9968   -2.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857   -2.4764   -3.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5421   -2.3231   -3.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101   -2.8082   -4.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669   -1.6975   -2.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5448   -1.5537   -2.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547   -1.1910   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847   -0.5349    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5693    0.8878   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3211    1.5471    0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5696    1.6160    2.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6989    0.9780    1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5237    2.8862    0.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875   -1.3750   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2976   -0.9114    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349   -0.3498    0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924   -1.0528    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652   -0.5818    1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3658    0.0457    2.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3135    3.8049    0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1575    3.0320    2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7596    2.7138    0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238    1.3590   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192    1.0046   -1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2932    2.7310   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4970    1.1517    2.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036   -1.1822    2.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -0.1802    2.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6635   -2.0368   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776   -2.3769   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389   -2.9608   -3.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8474   -3.2666   -4.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0729   -1.9103   -2.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9539   -0.7829    1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2341   -1.0334    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2145    0.8862   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102    1.5477   -0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758    1.5129    2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7335    2.5943    2.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753    0.8140    2.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2507    1.7355    1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2220    0.9492    0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7176    0.0417    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419    2.9918   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5416    0.3284    2.5129 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  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 18 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 29  6  1  0
 28 10  1  0
 25 12  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  8 40  1  0
  9 41  1  0
 13 42  1  0
 15 43  1  0
 17 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 30 56  1  0
M  END


  Mrv0541 02241210352D          

 30 32  0  0  0  0            999 V2000
    3.2558    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9707   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7448   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7448   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8882   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8882   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8882    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707    1.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029511

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(O)C2=C(OC3=CC(O)=C(O)C(CCC(C)(C)O)=C3C2=O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H26O7/c1-11(2)5-6-12-14(24)9-17-19(21(12)27)22(28)18-13(7-8-23(3,4)29)20(26)15(25)10-16(18)30-17/h5,9-10,24-27,29H,6-8H2,1-4H3

> <INCHI_KEY>
HLOCLVMUASBDDP-UHFFFAOYSA-N

> <FORMULA>
C23H26O7

> <MOLECULAR_WEIGHT>
414.4483

> <EXACT_MASS>
414.167853186

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.470191860000426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,6,7-tetrahydroxy-8-(3-hydroxy-3-methylbutyl)-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
4.786977728666666

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.8757197970371475

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.2318629588783425

> <JCHEM_PKA_STRONGEST_BASIC>
-2.630420670855645

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
114.21159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,6,7-tetrahydroxy-8-(3-hydroxy-3-methylbutyl)-2-(3-methylbut-2-en-1-yl)xanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029511
     RDKit          3D
Garcinone C
 56 58  0  0  0  0  0  0  0  0999 V2000
    5.9084    2.9241    1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9548    1.7180    0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2657    1.6811   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    0.8895    1.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896   -0.3189    2.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648   -0.7759    0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162   -1.4116   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932   -1.5836   -0.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300   -1.8782   -1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424   -1.6904   -1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884   -2.1309   -2.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371   -1.9968   -2.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857   -2.4764   -3.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5421   -2.3231   -3.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101   -2.8082   -4.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669   -1.6975   -2.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5448   -1.5537   -2.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547   -1.1910   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847   -0.5349    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5693    0.8878   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3211    1.5471    0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5696    1.6160    2.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6989    0.9780    1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5237    2.8862    0.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875   -1.3750   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2976   -0.9114    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349   -0.3498    0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924   -1.0528    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652   -0.5818    1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3658    0.0457    2.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3135    3.8049    0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1575    3.0320    2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7596    2.7138    0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238    1.3590   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192    1.0046   -1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2932    2.7310   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4970    1.1517    2.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036   -1.1822    2.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -0.1802    2.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6635   -2.0368   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776   -2.3769   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389   -2.9608   -3.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8474   -3.2666   -4.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0729   -1.9103   -2.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9539   -0.7829    1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2341   -1.0334    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2145    0.8862   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102    1.5477   -0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758    1.5129    2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7335    2.5943    2.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753    0.8140    2.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2507    1.7355    1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2220    0.9492    0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7176    0.0417    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419    2.9918   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5416    0.3284    2.5129 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  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 18 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 29  6  1  0
 28 10  1  0
 25 12  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  8 40  1  0
  9 41  1  0
 13 42  1  0
 15 43  1  0
 17 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 30 56  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       6.077   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.077  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.412  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.745  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.411  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.076  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.076  -3.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.411  -3.850   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.744   0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.744  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.590  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.925  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.925   0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.744  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.590  -3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.925  -3.850   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.923   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.591   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.591  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.257  -1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.257  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.591  -3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.923  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.923  -1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -7.258  -0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -7.258  -3.850   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.591   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.923   3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.258   3.850   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -7.412   2.682   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    6    9   11                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12                                                            
CONECT   14    7   15                                                       
CONECT   15   11   14   16                                                  
CONECT   16   15   21                                                       
CONECT   17   18   28                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   12   19   21                                                  
CONECT   21   16   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   19   23   25                                                  
CONECT   25   24                                                            
CONECT   26   23                                                            
CONECT   27   28                                                            
CONECT   28   17   27   29   30                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0029511
HETATM    1  C1  UNL     1       5.908   2.924   1.045  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.955   1.718   0.869  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.266   1.681  -0.431  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.851   0.889   1.839  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.090  -0.319   2.045  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.265  -0.776   0.957  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.816  -1.412  -0.130  1.00  0.00           C  
HETATM    8  O1  UNL     1       5.193  -1.584  -0.186  1.00  0.00           O  
HETATM    9  C8  UNL     1       3.030  -1.878  -1.159  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.642  -1.690  -1.075  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.888  -2.131  -2.052  1.00  0.00           O  
HETATM   12  C10 UNL     1      -0.437  -1.997  -2.059  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.186  -2.476  -3.116  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.542  -2.323  -3.100  1.00  0.00           C  
HETATM   15  O3  UNL     1      -3.310  -2.808  -4.173  1.00  0.00           O  
HETATM   16  C13 UNL     1      -3.167  -1.698  -2.043  1.00  0.00           C  
HETATM   17  O4  UNL     1      -4.545  -1.554  -2.050  1.00  0.00           O  
HETATM   18  C14 UNL     1      -2.455  -1.191  -0.940  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.185  -0.535   0.148  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.569   0.888  -0.156  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.321   1.547   0.963  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.570   1.616   2.252  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.699   0.978   1.181  1.00  0.00           C  
HETATM   24  O5  UNL     1      -4.524   2.886   0.548  1.00  0.00           O  
HETATM   25  C20 UNL     1      -1.087  -1.375  -1.014  1.00  0.00           C  
HETATM   26  C21 UNL     1      -0.298  -0.911   0.011  1.00  0.00           C  
HETATM   27  O6  UNL     1      -0.835  -0.350   0.959  1.00  0.00           O  
HETATM   28  C22 UNL     1       1.092  -1.053   0.016  1.00  0.00           C  
HETATM   29  C23 UNL     1       1.865  -0.582   1.051  1.00  0.00           C  
HETATM   30  O7  UNL     1       1.366   0.046   2.133  1.00  0.00           O  
HETATM   31  H1  UNL     1       5.314   3.805   0.730  1.00  0.00           H  
HETATM   32  H2  UNL     1       6.158   3.032   2.098  1.00  0.00           H  
HETATM   33  H3  UNL     1       6.760   2.714   0.370  1.00  0.00           H  
HETATM   34  H4  UNL     1       3.224   1.359  -0.380  1.00  0.00           H  
HETATM   35  H5  UNL     1       4.819   1.005  -1.139  1.00  0.00           H  
HETATM   36  H6  UNL     1       4.293   2.731  -0.895  1.00  0.00           H  
HETATM   37  H7  UNL     1       5.497   1.152   2.748  1.00  0.00           H  
HETATM   38  H8  UNL     1       4.804  -1.182   2.316  1.00  0.00           H  
HETATM   39  H9  UNL     1       3.440  -0.180   2.991  1.00  0.00           H  
HETATM   40  H10 UNL     1       5.664  -2.037  -0.944  1.00  0.00           H  
HETATM   41  H11 UNL     1       3.478  -2.377  -2.009  1.00  0.00           H  
HETATM   42  H12 UNL     1      -0.639  -2.961  -3.921  1.00  0.00           H  
HETATM   43  H13 UNL     1      -2.847  -3.267  -4.947  1.00  0.00           H  
HETATM   44  H14 UNL     1      -5.073  -1.910  -2.834  1.00  0.00           H  
HETATM   45  H15 UNL     1      -2.954  -0.783   1.172  1.00  0.00           H  
HETATM   46  H16 UNL     1      -4.234  -1.033   0.092  1.00  0.00           H  
HETATM   47  H17 UNL     1      -4.214   0.886  -1.056  1.00  0.00           H  
HETATM   48  H18 UNL     1      -2.710   1.548  -0.369  1.00  0.00           H  
HETATM   49  H19 UNL     1      -2.476   1.513   2.132  1.00  0.00           H  
HETATM   50  H20 UNL     1      -3.734   2.594   2.752  1.00  0.00           H  
HETATM   51  H21 UNL     1      -3.975   0.814   2.922  1.00  0.00           H  
HETATM   52  H22 UNL     1      -6.251   1.736   1.800  1.00  0.00           H  
HETATM   53  H23 UNL     1      -6.222   0.949   0.203  1.00  0.00           H  
HETATM   54  H24 UNL     1      -5.718   0.042   1.739  1.00  0.00           H  
HETATM   55  H25 UNL     1      -4.442   2.992  -0.415  1.00  0.00           H  
HETATM   56  H26 UNL     1       0.542   0.328   2.513  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4    4
CONECT    3   34   35   36
CONECT    4    5   37
CONECT    5    6   38   39
CONECT    6    7    7   29
CONECT    7    8    9
CONECT    8   40
CONECT    9   10   10   41
CONECT   10   11   28
CONECT   11   12
CONECT   12   13   13   25
CONECT   13   14   42
CONECT   14   15   16   16
CONECT   15   43
CONECT   16   17   18
CONECT   17   44
CONECT   18   19   25   25
CONECT   19   20   45   46
CONECT   20   21   47   48
CONECT   21   22   23   24
CONECT   22   49   50   51
CONECT   23   52   53   54
CONECT   24   55
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   29
CONECT   29   30
CONECT   30   56
END

HMDB0029511
     RDKit          3D
Garcinone C
 56 58  0  0  0  0  0  0  0  0999 V2000
    5.9084    2.9241    1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9548    1.7180    0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2657    1.6811   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    0.8895    1.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896   -0.3189    2.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648   -0.7759    0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162   -1.4116   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932   -1.5836   -0.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300   -1.8782   -1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424   -1.6904   -1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884   -2.1309   -2.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371   -1.9968   -2.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857   -2.4764   -3.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5421   -2.3231   -3.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101   -2.8082   -4.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669   -1.6975   -2.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5448   -1.5537   -2.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547   -1.1910   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847   -0.5349    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5693    0.8878   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3211    1.5471    0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5696    1.6160    2.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6989    0.9780    1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5237    2.8862    0.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875   -1.3750   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2976   -0.9114    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349   -0.3498    0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924   -1.0528    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652   -0.5818    1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3658    0.0457    2.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3135    3.8049    0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1575    3.0320    2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7596    2.7138    0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238    1.3590   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192    1.0046   -1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2932    2.7310   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4970    1.1517    2.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036   -1.1822    2.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -0.1802    2.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6635   -2.0368   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776   -2.3769   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389   -2.9608   -3.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8474   -3.2666   -4.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0729   -1.9103   -2.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9539   -0.7829    1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2341   -1.0334    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2145    0.8862   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102    1.5477   -0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758    1.5129    2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7335    2.5943    2.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753    0.8140    2.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2507    1.7355    1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2220    0.9492    0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7176    0.0417    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419    2.9918   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5416    0.3284    2.5129 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  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 18 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 29  6  1  0
 28 10  1  0
 25 12  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  8 40  1  0
  9 41  1  0
 13 42  1  0
 15 43  1  0
 17 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 30 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Garcinone C	MeSH

Chemical Formula

C₂₃H₂₆O₇

Average Molecular Weight

414.4483

Monoisotopic Molecular Weight

414.167853186

IUPAC Name

1,3,6,7-tetrahydroxy-8-(3-hydroxy-3-methylbutyl)-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

Traditional Name

1,3,6,7-tetrahydroxy-8-(3-hydroxy-3-methylbutyl)-2-(3-methylbut-2-en-1-yl)xanthen-9-one

CAS Registry Number

76996-27-5

SMILES

CC(C)=CCC1=C(O)C2=C(OC3=CC(O)=C(O)C(CCC(C)(C)O)=C3C2=O)C=C1O

InChI Identifier

InChI=1S/C23H26O7/c1-11(2)5-6-12-14(24)9-17-19(21(12)27)22(28)18-13(7-8-23(3,4)29)20(26)15(25)10-16(18)30-17/h5,9-10,24-27,29H,6-8H2,1-4H3

InChI Key

HLOCLVMUASBDDP-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
Tertiary alcohol
Heteroaromatic compound
Vinylogous acid
Polyol
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: HMDB0029511)
Cell membrane (HMDB: HMDB0029511)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029511)

Source

Endogenous

Endogenous (HMDB: HMDB0029511)

Plant

Plant (HMDB: HMDB0029511)

Exogenous

Food

Food (HMDB: HMDB0029511)

Fruit

Tropical fruit

Purple mangosteen (FooDB: FOOD00406)

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0029511)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	216 - 218 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.018 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	0.016 g/L	ALOGPS
logP	3.21	ALOGPS
logP	4.79	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.23	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	114.21 m³·mol⁻¹	ChemAxon
Polarizability	44.47 Å³	ChemAxon
Number of Rings	3	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
DeepCCS	[M+H]+	200.25	30932474
DeepCCS	[M-H]-	197.892	30932474
DeepCCS	[M-2H]-	231.701	30932474
DeepCCS	[M+Na]+	206.891	30932474
AllCCS	[M+H]+	199.7	32859911
AllCCS	[M+H-H2O]+	197.1	32859911
AllCCS	[M+NH4]+	202.1	32859911
AllCCS	[M+Na]+	202.8	32859911
AllCCS	[M-H]-	202.5	32859911
AllCCS	[M+Na-2H]-	202.9	32859911
AllCCS	[M+HCOO]-	203.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.42 minutes	32390414
Predicted by Siyang on May 30, 2022	15.0155 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.03 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	27.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3029.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	278.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	190.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	148.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	196.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	824.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	988.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	78.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1204.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	612.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1751.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	452.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	484.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	294.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	181.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	12.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Garcinone C	CC(C)=CCC1=C(O)C2=C(OC3=CC(O)=C(O)C(CCC(C)(C)O)=C3C2=O)C=C1O	5359.9	Standard polar	33892256
Garcinone C	CC(C)=CCC1=C(O)C2=C(OC3=CC(O)=C(O)C(CCC(C)(C)O)=C3C2=O)C=C1O	3524.7	Standard non polar	33892256
Garcinone C	CC(C)=CCC1=C(O)C2=C(OC3=CC(O)=C(O)C(CCC(C)(C)O)=C3C2=O)C=C1O	3766.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Garcinone C,1TMS,isomer #1	CC(C)=CCC1=C(O)C=C2OC3=CC(O)=C(O)C(CCC(C)(C)O)=C3C(=O)C2=C1O[Si](C)(C)C	3434.7	Semi standard non polar	33892256
Garcinone C,1TMS,isomer #2	CC(C)=CCC1=C(O)C=C2OC3=CC(O[Si](C)(C)C)=C(O)C(CCC(C)(C)O)=C3C(=O)C2=C1O	3503.2	Semi standard non polar	33892256
Garcinone C,1TMS,isomer #3	CC(C)=CCC1=C(O)C=C2OC3=CC(O)=C(O[Si](C)(C)C)C(CCC(C)(C)O)=C3C(=O)C2=C1O	3449.7	Semi standard non polar	33892256
Garcinone C,1TMS,isomer #4	CC(C)=CCC1=C(O)C=C2OC3=CC(O)=C(O)C(CCC(C)(C)O[Si](C)(C)C)=C3C(=O)C2=C1O	3653.7	Semi standard non polar	33892256
Garcinone C,1TMS,isomer #5	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=CC(O)=C(O)C(CCC(C)(C)O)=C3C(=O)C2=C1O	3485.8	Semi standard non polar	33892256
Garcinone C,2TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=CC(O)=C(O)C(CCC(C)(C)O)=C3C(=O)C2=C1O[Si](C)(C)C	3358.0	Semi standard non polar	33892256
Garcinone C,2TMS,isomer #10	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=CC(O)=C(O)C(CCC(C)(C)O[Si](C)(C)C)=C3C(=O)C2=C1O	3517.6	Semi standard non polar	33892256
Garcinone C,2TMS,isomer #2	CC(C)=CCC1=C(O)C=C2OC3=CC(O[Si](C)(C)C)=C(O)C(CCC(C)(C)O)=C3C(=O)C2=C1O[Si](C)(C)C	3349.2	Semi standard non polar	33892256
Garcinone C,2TMS,isomer #3	CC(C)=CCC1=C(O)C=C2OC3=CC(O)=C(O[Si](C)(C)C)C(CCC(C)(C)O)=C3C(=O)C2=C1O[Si](C)(C)C	3315.2	Semi standard non polar	33892256
Garcinone C,2TMS,isomer #4	CC(C)=CCC1=C(O)C=C2OC3=CC(O)=C(O)C(CCC(C)(C)O[Si](C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	3471.1	Semi standard non polar	33892256
Garcinone C,2TMS,isomer #5	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=CC(O[Si](C)(C)C)=C(O)C(CCC(C)(C)O)=C3C(=O)C2=C1O	3401.5	Semi standard non polar	33892256
Garcinone C,2TMS,isomer #6	CC(C)=CCC1=C(O)C=C2OC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(CCC(C)(C)O)=C3C(=O)C2=C1O	3397.1	Semi standard non polar	33892256
Garcinone C,2TMS,isomer #7	CC(C)=CCC1=C(O)C=C2OC3=CC(O[Si](C)(C)C)=C(O)C(CCC(C)(C)O[Si](C)(C)C)=C3C(=O)C2=C1O	3537.3	Semi standard non polar	33892256
Garcinone C,2TMS,isomer #8	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=CC(O)=C(O[Si](C)(C)C)C(CCC(C)(C)O)=C3C(=O)C2=C1O	3359.9	Semi standard non polar	33892256
Garcinone C,2TMS,isomer #9	CC(C)=CCC1=C(O)C=C2OC3=CC(O)=C(O[Si](C)(C)C)C(CCC(C)(C)O[Si](C)(C)C)=C3C(=O)C2=C1O	3492.0	Semi standard non polar	33892256
Garcinone C,3TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=CC(O[Si](C)(C)C)=C(O)C(CCC(C)(C)O)=C3C(=O)C2=C1O[Si](C)(C)C	3341.5	Semi standard non polar	33892256
Garcinone C,3TMS,isomer #10	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=CC(O)=C(O[Si](C)(C)C)C(CCC(C)(C)O[Si](C)(C)C)=C3C(=O)C2=C1O	3434.2	Semi standard non polar	33892256
Garcinone C,3TMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=CC(O)=C(O[Si](C)(C)C)C(CCC(C)(C)O)=C3C(=O)C2=C1O[Si](C)(C)C	3291.7	Semi standard non polar	33892256
Garcinone C,3TMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=CC(O)=C(O)C(CCC(C)(C)O[Si](C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	3398.2	Semi standard non polar	33892256
Garcinone C,3TMS,isomer #4	CC(C)=CCC1=C(O)C=C2OC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(CCC(C)(C)O)=C3C(=O)C2=C1O[Si](C)(C)C	3287.4	Semi standard non polar	33892256
Garcinone C,3TMS,isomer #5	CC(C)=CCC1=C(O)C=C2OC3=CC(O[Si](C)(C)C)=C(O)C(CCC(C)(C)O[Si](C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	3411.8	Semi standard non polar	33892256
Garcinone C,3TMS,isomer #6	CC(C)=CCC1=C(O)C=C2OC3=CC(O)=C(O[Si](C)(C)C)C(CCC(C)(C)O[Si](C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	3378.8	Semi standard non polar	33892256
Garcinone C,3TMS,isomer #7	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(CCC(C)(C)O)=C3C(=O)C2=C1O	3326.7	Semi standard non polar	33892256
Garcinone C,3TMS,isomer #8	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=CC(O[Si](C)(C)C)=C(O)C(CCC(C)(C)O[Si](C)(C)C)=C3C(=O)C2=C1O	3471.4	Semi standard non polar	33892256
Garcinone C,3TMS,isomer #9	CC(C)=CCC1=C(O)C=C2OC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(CCC(C)(C)O[Si](C)(C)C)=C3C(=O)C2=C1O	3471.6	Semi standard non polar	33892256
Garcinone C,4TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(CCC(C)(C)O)=C3C(=O)C2=C1O[Si](C)(C)C	3316.0	Semi standard non polar	33892256
Garcinone C,4TMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=CC(O[Si](C)(C)C)=C(O)C(CCC(C)(C)O[Si](C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	3476.1	Semi standard non polar	33892256
Garcinone C,4TMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=CC(O)=C(O[Si](C)(C)C)C(CCC(C)(C)O[Si](C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	3444.6	Semi standard non polar	33892256
Garcinone C,4TMS,isomer #4	CC(C)=CCC1=C(O)C=C2OC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(CCC(C)(C)O[Si](C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	3391.5	Semi standard non polar	33892256
Garcinone C,4TMS,isomer #5	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(CCC(C)(C)O[Si](C)(C)C)=C3C(=O)C2=C1O	3425.2	Semi standard non polar	33892256
Garcinone C,5TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(CCC(C)(C)O[Si](C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	3466.9	Semi standard non polar	33892256
Garcinone C,1TBDMS,isomer #1	CC(C)=CCC1=C(O)C=C2OC3=CC(O)=C(O)C(CCC(C)(C)O)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3692.0	Semi standard non polar	33892256
Garcinone C,1TBDMS,isomer #2	CC(C)=CCC1=C(O)C=C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(CCC(C)(C)O)=C3C(=O)C2=C1O	3741.4	Semi standard non polar	33892256
Garcinone C,1TBDMS,isomer #3	CC(C)=CCC1=C(O)C=C2OC3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(CCC(C)(C)O)=C3C(=O)C2=C1O	3695.2	Semi standard non polar	33892256
Garcinone C,1TBDMS,isomer #4	CC(C)=CCC1=C(O)C=C2OC3=CC(O)=C(O)C(CCC(C)(C)O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1O	3904.7	Semi standard non polar	33892256
Garcinone C,1TBDMS,isomer #5	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=CC(O)=C(O)C(CCC(C)(C)O)=C3C(=O)C2=C1O	3718.7	Semi standard non polar	33892256
Garcinone C,2TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=CC(O)=C(O)C(CCC(C)(C)O)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3838.8	Semi standard non polar	33892256
Garcinone C,2TBDMS,isomer #10	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=CC(O)=C(O)C(CCC(C)(C)O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1O	3990.1	Semi standard non polar	33892256
Garcinone C,2TBDMS,isomer #2	CC(C)=CCC1=C(O)C=C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(CCC(C)(C)O)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3838.3	Semi standard non polar	33892256
Garcinone C,2TBDMS,isomer #3	CC(C)=CCC1=C(O)C=C2OC3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(CCC(C)(C)O)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3806.3	Semi standard non polar	33892256
Garcinone C,2TBDMS,isomer #4	CC(C)=CCC1=C(O)C=C2OC3=CC(O)=C(O)C(CCC(C)(C)O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3963.5	Semi standard non polar	33892256
Garcinone C,2TBDMS,isomer #5	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(CCC(C)(C)O)=C3C(=O)C2=C1O	3885.0	Semi standard non polar	33892256
Garcinone C,2TBDMS,isomer #6	CC(C)=CCC1=C(O)C=C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(CCC(C)(C)O)=C3C(=O)C2=C1O	3899.0	Semi standard non polar	33892256
Garcinone C,2TBDMS,isomer #7	CC(C)=CCC1=C(O)C=C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(CCC(C)(C)O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1O	4019.9	Semi standard non polar	33892256
Garcinone C,2TBDMS,isomer #8	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(CCC(C)(C)O)=C3C(=O)C2=C1O	3856.5	Semi standard non polar	33892256
Garcinone C,2TBDMS,isomer #9	CC(C)=CCC1=C(O)C=C2OC3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(CCC(C)(C)O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1O	3990.9	Semi standard non polar	33892256
Garcinone C,3TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(CCC(C)(C)O)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4010.8	Semi standard non polar	33892256
Garcinone C,3TBDMS,isomer #10	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(CCC(C)(C)O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1O	4127.5	Semi standard non polar	33892256
Garcinone C,3TBDMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(CCC(C)(C)O)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3952.9	Semi standard non polar	33892256
Garcinone C,3TBDMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=CC(O)=C(O)C(CCC(C)(C)O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4092.4	Semi standard non polar	33892256
Garcinone C,3TBDMS,isomer #4	CC(C)=CCC1=C(O)C=C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(CCC(C)(C)O)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3934.5	Semi standard non polar	33892256
Garcinone C,3TBDMS,isomer #5	CC(C)=CCC1=C(O)C=C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(CCC(C)(C)O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4094.7	Semi standard non polar	33892256
Garcinone C,3TBDMS,isomer #6	CC(C)=CCC1=C(O)C=C2OC3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(CCC(C)(C)O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4055.9	Semi standard non polar	33892256
Garcinone C,3TBDMS,isomer #7	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(CCC(C)(C)O)=C3C(=O)C2=C1O	4015.0	Semi standard non polar	33892256
Garcinone C,3TBDMS,isomer #8	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(CCC(C)(C)O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1O	4160.1	Semi standard non polar	33892256
Garcinone C,3TBDMS,isomer #9	CC(C)=CCC1=C(O)C=C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(CCC(C)(C)O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1O	4169.4	Semi standard non polar	33892256
Garcinone C,4TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(CCC(C)(C)O)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4098.2	Semi standard non polar	33892256
Garcinone C,4TBDMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(CCC(C)(C)O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4320.8	Semi standard non polar	33892256
Garcinone C,4TBDMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(CCC(C)(C)O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4256.4	Semi standard non polar	33892256
Garcinone C,4TBDMS,isomer #4	CC(C)=CCC1=C(O)C=C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(CCC(C)(C)O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4194.7	Semi standard non polar	33892256
Garcinone C,4TBDMS,isomer #5	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(CCC(C)(C)O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1O	4285.4	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 - Garcinone C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4j-6109000000-c3d58c8b25dc9af0af95	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcinone C GC-MS (3 TMS) - 70eV, Positive	splash10-014i-6200229000-995342400d5774f5a591	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcinone C GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcinone C 10V, Positive-QTOF	splash10-0002-0009100000-1a30299ae245407e4bd1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcinone C 20V, Positive-QTOF	splash10-05mp-2009000000-07c6f51cc4790ed7dbfe	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcinone C 40V, Positive-QTOF	splash10-01bl-5349000000-83820365787f31444893	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcinone C 10V, Negative-QTOF	splash10-03di-0003900000-dfda92d20785d7e71fe2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcinone C 20V, Negative-QTOF	splash10-03dj-0019500000-319e3a1de4bbb41c853b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcinone C 40V, Negative-QTOF	splash10-004i-2947000000-d25ad3661e5b172a920c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcinone C 10V, Negative-QTOF	splash10-03di-0000900000-5f6c89be7c4177c42de7	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcinone C 20V, Negative-QTOF	splash10-03di-0002900000-ba6fcb62bc8f7daab3e7	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcinone C 40V, Negative-QTOF	splash10-01q9-1945000000-52e4e614c8aab21e24d7	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcinone C 10V, Positive-QTOF	splash10-0005-0009000000-db9c5ab9b2b96a49dfd3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcinone C 20V, Positive-QTOF	splash10-0btl-0039300000-ab84c5fcc06940d4c678	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcinone C 40V, Positive-QTOF	splash10-00dr-0091000000-974b1c109ac5b28665de	2021-09-25	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

FDB000646

KNApSAcK ID

C00030357

Chemspider ID

28425567

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44159808

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1810091

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 Garcinone C (HMDB0029511)

MOL for HMDB0029511 (Garcinone C)

3D MOL for HMDB0029511 (Garcinone C)

3D SDF for HMDB0029511 (Garcinone C)

3D-SDF for HMDB0029511 (Garcinone C)

PDB for HMDB0029511 (Garcinone C)

3D PDB for HMDB0029511 (Garcinone C)

SMILES for HMDB0029511 (Garcinone C)

INCHI for HMDB0029511 (Garcinone C)

Structure for HMDB0029511 (Garcinone C)

3D Structure for HMDB0029511 (Garcinone C)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra