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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:12:42 UTC

Update Date

2022-03-07 02:55:08 UTC

HMDB ID

HMDB0036970

Secondary Accession Numbers

HMDB36970

Metabolite Identification

Common Name

Garcimangosone B

Description

Garcimangosone B belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. Garcimangosone B is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, garcimangosone b has been detected, but not quantified in, fruits. This could make garcimangosone b a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061309292D          

 30 34  0  0  0  0            999 V2000
    7.4135   -2.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1193   -1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383   -2.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   -1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763   -0.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6684   -2.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089   -2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4611   -2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5163   -2.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776   -0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034   -0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071   -1.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2721   -1.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979   -0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850   -1.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108   -0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997   -1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868   -1.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813   -2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942   -2.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126   -1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832   -3.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -2.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5163    0.1112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905   -0.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648   -1.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200   -1.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  2  0  0  0  0
 14 12  1  0  0  0  0
 15 11  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 13  2  0  0  0  0
 18 15  1  0  0  0  0
 19 16  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 17  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 20  1  0  0  0  0
 26 21  2  0  0  0  0
 27  5  1  0  0  0  0
 27 17  1  0  0  0  0
 28 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 14  1  0  0  0  0
 29 23  1  0  0  0  0
 30 22  1  0  0  0  0
 30 24  1  0  0  0  0
M  END

HMDB0036970
     RDKit          3D
Garcimangosone B
 54 58  0  0  0  0  0  0  0  0999 V2000
   -3.5376    0.1884    4.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9874    0.2287    3.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0212    0.2197    2.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895    0.1737    2.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634    0.1663    1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5193    0.1204    1.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478    0.1092    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706    0.0601    1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    0.0470    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226    0.0808   -1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827    0.1309   -1.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    0.1634   -2.9377 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    0.1433   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580    0.1921   -0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754    0.2242   -2.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1171    0.2034   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999    0.2513   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4096    0.2579    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7642    0.3031    0.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1558   -0.1837   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1146   -1.6943   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5959    0.2351   -1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3268    0.4280   -1.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    0.3010   -1.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6295    0.0647   -2.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8767    0.0179   -1.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1878   -0.0193   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0095    1.2385    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9889   -1.2612    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776   -0.0014    0.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3493    0.1847    5.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498    0.9490    4.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169   -0.8079    4.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    0.1433    3.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788    0.0332    2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    0.1982   -3.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3634   -2.1138    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567   -2.0955   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9023   -2.0186   -1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3148   -0.4669   -0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7888    1.2358   -0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8110    0.3252   -2.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6345   -0.0515   -2.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5954    1.4970   -2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    1.2373   -2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474   -0.6238   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3979    0.0925   -3.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6640    0.0083   -2.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9528    1.2371   -0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4016    2.0988   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2263    1.3042    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5773   -1.6419   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6934   -1.0618    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860   -2.0520    0.4609 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
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 10 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 18  3  1  0
 16  5  2  0
 24 17  1  0
 13  7  1  0
 30  9  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  8 35  1  0
 12 36  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
 29 52  1  0
 29 53  1  0
 29 54  1  0
M  END


  Mrv0541 05061309292D          

 30 34  0  0  0  0            999 V2000
    7.4135   -2.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1193   -1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383   -2.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   -1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763   -0.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6684   -2.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089   -2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4611   -2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5163   -2.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776   -0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034   -0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071   -1.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2721   -1.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979   -0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850   -1.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108   -0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997   -1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868   -1.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813   -2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942   -2.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126   -1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832   -3.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -2.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5163    0.1112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905   -0.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648   -1.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200   -1.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  2  0  0  0  0
 14 12  1  0  0  0  0
 15 11  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 13  2  0  0  0  0
 18 15  1  0  0  0  0
 19 16  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 17  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 20  1  0  0  0  0
 26 21  2  0  0  0  0
 27  5  1  0  0  0  0
 27 17  1  0  0  0  0
 28 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 14  1  0  0  0  0
 29 23  1  0  0  0  0
 30 22  1  0  0  0  0
 30 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036970

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2OC(C)(C)CCC2=C2C(=O)C3=C(OC2=C1)C=C1OC(C)(C)C=CC1=C3O

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O6/c1-23(2)8-6-12-14(29-23)10-16-19(20(12)25)21(26)18-13-7-9-24(3,4)30-22(13)17(27-5)11-15(18)28-16/h6,8,10-11,25H,7,9H2,1-5H3

> <INCHI_KEY>
KPEKAHVOTOEHJF-UHFFFAOYSA-N

> <FORMULA>
C24H24O6

> <MOLECULAR_WEIGHT>
408.4438

> <EXACT_MASS>
408.1572885

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.73311869014607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
22-hydroxy-10-methoxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(14),3,9,11,15,19,21-heptaen-2-one

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
5.0729646336666665

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.441864997790303

> <JCHEM_PKA_STRONGEST_BASIC>
-4.302586474607996

> <JCHEM_POLAR_SURFACE_AREA>
74.22000000000001

> <JCHEM_REFRACTIVITY>
113.08459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
22-hydroxy-10-methoxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(14),3,9,11,15,19,21-heptaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036970
     RDKit          3D
Garcimangosone B
 54 58  0  0  0  0  0  0  0  0999 V2000
   -3.5376    0.1884    4.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9874    0.2287    3.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0212    0.2197    2.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895    0.1737    2.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634    0.1663    1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5193    0.1204    1.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478    0.1092    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706    0.0601    1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    0.0470    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226    0.0808   -1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827    0.1309   -1.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    0.1634   -2.9377 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    0.1433   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580    0.1921   -0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754    0.2242   -2.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1171    0.2034   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999    0.2513   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4096    0.2579    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7642    0.3031    0.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1558   -0.1837   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1146   -1.6943   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5959    0.2351   -1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3268    0.4280   -1.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    0.3010   -1.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6295    0.0647   -2.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8767    0.0179   -1.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1878   -0.0193   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0095    1.2385    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9889   -1.2612    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776   -0.0014    0.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3493    0.1847    5.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498    0.9490    4.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169   -0.8079    4.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    0.1433    3.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788    0.0332    2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    0.1982   -3.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3634   -2.1138    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567   -2.0955   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9023   -2.0186   -1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3148   -0.4669   -0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7888    1.2358   -0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8110    0.3252   -2.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6345   -0.0515   -2.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5954    1.4970   -2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    1.2373   -2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474   -0.6238   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3979    0.0925   -3.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6640    0.0083   -2.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9528    1.2371   -0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4016    2.0988   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2263    1.3042    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5773   -1.6419   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6934   -1.0618    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860   -2.0520    0.4609 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
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 10 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 18  3  1  0
 16  5  2  0
 24 17  1  0
 13  7  1  0
 30  9  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  8 35  1  0
 12 36  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
 29 52  1  0
 29 53  1  0
 29 54  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      13.839  -4.047   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.289  -2.145   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.005  -5.555   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.554  -3.653   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.516  -0.220   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.581  -5.345   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.443  -4.918   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.061  -4.918   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.964  -5.345   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.732  -1.714   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.553  -0.433   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.471  -4.277   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.813  -3.423   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.841  -2.782   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.663  -1.501   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.252  -2.141   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.073  -0.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.293  -2.996   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.882  -3.636   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.992  -4.704   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.403  -4.064   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.704  -2.355   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.431  -3.423   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.146  -4.277   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.622  -6.199   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.033  -5.559   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.964   0.208   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.142  -1.074   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      11.321  -2.355   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.224  -2.782   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   24                                                            
CONECT    5   27                                                            
CONECT    6    8   12                                                       
CONECT    7    9   13                                                       
CONECT    8    6   23                                                       
CONECT    9    7   24                                                       
CONECT   10   14   16                                                       
CONECT   11   15   17                                                       
CONECT   12    6   14   20                                                  
CONECT   13    7   18   22                                                  
CONECT   14   10   12   29                                                  
CONECT   15   11   18   28                                                  
CONECT   16   10   19   28                                                  
CONECT   17   11   22   27                                                  
CONECT   18   13   15   21                                                  
CONECT   19   16   20   21                                                  
CONECT   20   12   19   25                                                  
CONECT   21   18   19   26                                                  
CONECT   22   13   17   30                                                  
CONECT   23    1    2    8   29                                             
CONECT   24    3    4    9   30                                             
CONECT   25   20                                                            
CONECT   26   21                                                            
CONECT   27    5   17                                                       
CONECT   28   15   16                                                       
CONECT   29   14   23                                                       
CONECT   30   22   24                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

COMPND    HMDB0036970
HETATM    1  C1  UNL     1      -3.538   0.188   4.433  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.987   0.229   3.092  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.021   0.220   2.072  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.689   0.174   2.367  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.763   0.166   1.320  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.519   0.120   1.633  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.448   0.109   0.718  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.771   0.060   1.137  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.780   0.047   0.186  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.523   0.081  -1.156  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.183   0.131  -1.600  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.965   0.163  -2.938  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.184   0.143  -0.633  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.158   0.192  -0.989  1.00  0.00           C  
HETATM   15  O4  UNL     1      -0.475   0.224  -2.194  1.00  0.00           O  
HETATM   16  C12 UNL     1      -1.117   0.203  -0.008  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.500   0.251  -0.287  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.410   0.258   0.740  1.00  0.00           C  
HETATM   19  O5  UNL     1      -4.764   0.303   0.454  1.00  0.00           O  
HETATM   20  C15 UNL     1      -5.156  -0.184  -0.817  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.115  -1.694  -0.886  1.00  0.00           C  
HETATM   22  C17 UNL     1      -6.596   0.235  -1.025  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.327   0.428  -1.908  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.857   0.301  -1.722  1.00  0.00           C  
HETATM   25  C20 UNL     1       4.630   0.065  -2.097  1.00  0.00           C  
HETATM   26  C21 UNL     1       5.877   0.018  -1.670  1.00  0.00           C  
HETATM   27  C22 UNL     1       6.188  -0.019  -0.236  1.00  0.00           C  
HETATM   28  C23 UNL     1       7.009   1.238   0.095  1.00  0.00           C  
HETATM   29  C24 UNL     1       6.989  -1.261   0.138  1.00  0.00           C  
HETATM   30  O6  UNL     1       5.078  -0.001   0.611  1.00  0.00           O  
HETATM   31  H1  UNL     1      -4.349   0.185   5.160  1.00  0.00           H  
HETATM   32  H2  UNL     1      -2.750   0.949   4.635  1.00  0.00           H  
HETATM   33  H3  UNL     1      -3.017  -0.808   4.542  1.00  0.00           H  
HETATM   34  H4  UNL     1      -1.348   0.143   3.387  1.00  0.00           H  
HETATM   35  H5  UNL     1       2.979   0.033   2.199  1.00  0.00           H  
HETATM   36  H6  UNL     1       1.156   0.198  -3.443  1.00  0.00           H  
HETATM   37  H7  UNL     1      -5.363  -2.114   0.133  1.00  0.00           H  
HETATM   38  H8  UNL     1      -4.157  -2.096  -1.223  1.00  0.00           H  
HETATM   39  H9  UNL     1      -5.902  -2.019  -1.613  1.00  0.00           H  
HETATM   40  H10 UNL     1      -7.315  -0.467  -0.553  1.00  0.00           H  
HETATM   41  H11 UNL     1      -6.789   1.236  -0.575  1.00  0.00           H  
HETATM   42  H12 UNL     1      -6.811   0.325  -2.123  1.00  0.00           H  
HETATM   43  H13 UNL     1      -4.635  -0.051  -2.882  1.00  0.00           H  
HETATM   44  H14 UNL     1      -4.595   1.497  -2.032  1.00  0.00           H  
HETATM   45  H15 UNL     1      -2.425   1.237  -2.197  1.00  0.00           H  
HETATM   46  H16 UNL     1      -2.547  -0.624  -2.263  1.00  0.00           H  
HETATM   47  H17 UNL     1       4.398   0.092  -3.172  1.00  0.00           H  
HETATM   48  H18 UNL     1       6.664   0.008  -2.440  1.00  0.00           H  
HETATM   49  H19 UNL     1       7.953   1.237  -0.503  1.00  0.00           H  
HETATM   50  H20 UNL     1       6.402   2.099  -0.283  1.00  0.00           H  
HETATM   51  H21 UNL     1       7.226   1.304   1.166  1.00  0.00           H  
HETATM   52  H22 UNL     1       7.577  -1.642  -0.732  1.00  0.00           H  
HETATM   53  H23 UNL     1       7.693  -1.062   0.973  1.00  0.00           H  
HETATM   54  H24 UNL     1       6.286  -2.052   0.461  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4   18
CONECT    4    5   34
CONECT    5    6   16   16
CONECT    6    7
CONECT    7    8    8   13
CONECT    8    9   35
CONECT    9   10   10   30
CONECT   10   11   25
CONECT   11   12   13   13
CONECT   12   36
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   18   24
CONECT   18   19
CONECT   19   20
CONECT   20   21   22   23
CONECT   21   37   38   39
CONECT   22   40   41   42
CONECT   23   24   43   44
CONECT   24   45   46
CONECT   25   26   26   47
CONECT   26   27   48
CONECT   27   28   29   30
CONECT   28   49   50   51
CONECT   29   52   53   54
END

HMDB0036970
     RDKit          3D
Garcimangosone B
 54 58  0  0  0  0  0  0  0  0999 V2000
   -3.5376    0.1884    4.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9874    0.2287    3.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0212    0.2197    2.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895    0.1737    2.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634    0.1663    1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5193    0.1204    1.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478    0.1092    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706    0.0601    1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    0.0470    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226    0.0808   -1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827    0.1309   -1.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    0.1634   -2.9377 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    0.1433   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580    0.1921   -0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754    0.2242   -2.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1171    0.2034   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999    0.2513   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4096    0.2579    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7642    0.3031    0.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1558   -0.1837   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1146   -1.6943   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5959    0.2351   -1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3268    0.4280   -1.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    0.3010   -1.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6295    0.0647   -2.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8767    0.0179   -1.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1878   -0.0193   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0095    1.2385    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9889   -1.2612    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776   -0.0014    0.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3493    0.1847    5.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498    0.9490    4.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169   -0.8079    4.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    0.1433    3.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788    0.0332    2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    0.1982   -3.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3634   -2.1138    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567   -2.0955   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9023   -2.0186   -1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3148   -0.4669   -0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7888    1.2358   -0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8110    0.3252   -2.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6345   -0.0515   -2.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5954    1.4970   -2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    1.2373   -2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474   -0.6238   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3979    0.0925   -3.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6640    0.0083   -2.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9528    1.2371   -0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4016    2.0988   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2263    1.3042    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5773   -1.6419   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6934   -1.0618    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860   -2.0520    0.4609 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
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 10 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 18  3  1  0
 16  5  2  0
 24 17  1  0
 13  7  1  0
 30  9  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  8 35  1  0
 12 36  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
 29 52  1  0
 29 53  1  0
 29 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Garcimangosone b	MeSH

Chemical Formula

C₂₄H₂₄O₆

Average Molecular Weight

408.4438

Monoisotopic Molecular Weight

408.1572885

IUPAC Name

22-hydroxy-10-methoxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(14),3,9,11,15,19,21-heptaen-2-one

Traditional Name

22-hydroxy-10-methoxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(14),3,9,11,15,19,21-heptaen-2-one

CAS Registry Number

Not Available

SMILES

COC1=C2OC(C)(C)CCC2=C2C(=O)C3=C(OC2=C1)C=C1OC(C)(C)C=CC1=C3O

InChI Identifier

InChI=1S/C24H24O6/c1-23(2)8-6-12-14(29-23)10-16-19(20(12)25)21(26)18-13-7-9-24(3,4)30-22(13)17(27-5)11-15(18)28-16/h6,8,10-11,25H,7,9H2,1-5H3

InChI Key

KPEKAHVOTOEHJF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Pyranoxanthones

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036970)

Cellular substructure

Membrane (HMDB: HMDB0036970)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036970)

Source

Exogenous

Food

Food (HMDB: HMDB0036970)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0036970)

Not Available

Nutrient (HMDB: HMDB0036970)

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0036 g/L	ALOGPS
logP	4.8	ALOGPS
logP	5.07	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.44	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	74.22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	113.08 m³·mol⁻¹	ChemAxon
Polarizability	44.73 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	195.223	31661259
DarkChem	[M-H]-	192.979	31661259
DeepCCS	[M+H]+	192.788	30932474
DeepCCS	[M-H]-	190.392	30932474
DeepCCS	[M-2H]-	223.634	30932474
DeepCCS	[M+Na]+	198.781	30932474
AllCCS	[M+H]+	198.9	32859911
AllCCS	[M+H-H2O]+	196.1	32859911
AllCCS	[M+NH4]+	201.4	32859911
AllCCS	[M+Na]+	202.1	32859911
AllCCS	[M-H]-	203.3	32859911
AllCCS	[M+Na-2H]-	203.2	32859911
AllCCS	[M+HCOO]-	203.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Garcimangosone B	COC1=C2OC(C)(C)CCC2=C2C(=O)C3=C(OC2=C1)C=C1OC(C)(C)C=CC1=C3O	4304.9	Standard polar	33892256
Garcimangosone B	COC1=C2OC(C)(C)CCC2=C2C(=O)C3=C(OC2=C1)C=C1OC(C)(C)C=CC1=C3O	3491.3	Standard non polar	33892256
Garcimangosone B	COC1=C2OC(C)(C)CCC2=C2C(=O)C3=C(OC2=C1)C=C1OC(C)(C)C=CC1=C3O	3647.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Garcimangosone B,1TMS,isomer #1	COC1=CC2=C(C3=C1OC(C)(C)CC3)C(=O)C1=C(O[Si](C)(C)C)C3=C(C=C1O2)OC(C)(C)C=C3	3351.7	Semi standard non polar	33892256
Garcimangosone B,1TBDMS,isomer #1	COC1=CC2=C(C3=C1OC(C)(C)CC3)C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(C=C1O2)OC(C)(C)C=C3	3544.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Garcimangosone B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-0049000000-6977bd022c3b55b56097	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcimangosone B GC-MS (1 TMS) - 70eV, Positive	splash10-01b9-1141900000-1ceab5678b2cbd6ddd61	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcimangosone B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcimangosone B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcimangosone B 10V, Positive-QTOF	splash10-0a4i-1007900000-89907320bfd6a22ad72c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcimangosone B 20V, Positive-QTOF	splash10-0udi-0009000000-2934f65ce8775e6f6d67	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcimangosone B 40V, Positive-QTOF	splash10-0i00-4019000000-8a3e2736683cd88813a4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcimangosone B 10V, Negative-QTOF	splash10-0a4i-0002900000-0c1fd3a6e1f35c9eaf83	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcimangosone B 20V, Negative-QTOF	splash10-0pb9-0009500000-2103af693fa842781a68	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcimangosone B 40V, Negative-QTOF	splash10-05g0-0119000000-93635cd36dd366d3b695	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcimangosone B 10V, Negative-QTOF	splash10-0a4i-0000900000-2bd9392caceda65fca7d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcimangosone B 20V, Negative-QTOF	splash10-0a4i-0003900000-bb1735a011e8397b0cd6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcimangosone B 40V, Negative-QTOF	splash10-0929-0019100000-c9969f753b054c5c4ddc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcimangosone B 10V, Positive-QTOF	splash10-0a4i-0000900000-ca475154f95df0e804c3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcimangosone B 20V, Positive-QTOF	splash10-0a4i-0002900000-16453e167c9c9f16b491	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcimangosone B 40V, Positive-QTOF	splash10-00tf-1019000000-5611a2fd9b7cd539eb83	2021-09-22	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

FDB015941

KNApSAcK ID

Not Available

Chemspider ID

9319101

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11143989

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Garcimangosone B (HMDB0036970)

MOL for HMDB0036970 (Garcimangosone B)

3D MOL for HMDB0036970 (Garcimangosone B)

3D SDF for HMDB0036970 (Garcimangosone B)

3D-SDF for HMDB0036970 (Garcimangosone B)

PDB for HMDB0036970 (Garcimangosone B)

3D PDB for HMDB0036970 (Garcimangosone B)

SMILES for HMDB0036970 (Garcimangosone B)

INCHI for HMDB0036970 (Garcimangosone B)

Structure for HMDB0036970 (Garcimangosone B)

3D Structure for HMDB0036970 (Garcimangosone B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra