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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:43:55 UTC

Update Date

2022-03-07 02:53:01 UTC

HMDB ID

HMDB0031535

Secondary Accession Numbers

HMDB31535

Metabolite Identification

Common Name

Hydroxygaleon

Description

Hydroxygaleon belongs to the class of organic compounds known as meta,para-diphenylether diarylheptanoids. These are cyclic diarylheptanoids where the two benzene rings are linked to each other by an ether group conjugated to the 3-position of one benzene ring and the 4-position of the other ring. Based on a literature review very few articles have been published on Hydroxygaleon.

Structure

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

HMDB0031535
     RDKit          3D
Hydroxygaleon
 47 49  0  0  0  0  0  0  0  0999 V2000
    3.3478    0.7480    2.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    1.2084    1.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    0.3228    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -1.0644    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985   -2.0473   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454   -1.7725   -1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806   -0.3794   -1.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503    0.5760   -0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336    1.9542   -1.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276    2.3531   -1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298    1.5453   -1.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803    2.0069   -0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0399    3.2619   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640    4.0825    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676    3.5586   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    4.4023   -0.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2837    1.3008   -0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0598    1.8760    0.2038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3075   -0.1682   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711   -0.6729    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489    0.0353    0.8317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858   -2.0352   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786   -2.3901    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841   -3.6837    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -3.4638    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2792    0.1157    2.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254    1.6325    3.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6248    0.1969    3.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422   -1.0856    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365   -2.3760   -2.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2477   -0.3318   -2.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6804    0.6083   -1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220    3.6667    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289    5.0274    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677    4.0520   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047    1.4208   -1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9166    2.1984   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1841   -0.4163    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805   -0.7135   -1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938   -2.2089   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   -2.7678    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054   -1.5363    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8523   -2.5092    1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051   -4.4542    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366   -4.0574   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808   -3.7267    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179   -4.2899   -0.2145 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 12 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  8  3  1  0
 15 10  2  0
 25  5  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
M  END


  Mrv0541 05061305592D          

 25 27  0  0  0  0            999 V2000
    2.0181   -0.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634   -1.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572   -1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025   -2.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7037   -1.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584   -2.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614   -0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010   -0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108    1.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5337    1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    0.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666   -0.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057   -0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9552   -1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0069   -3.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338    1.5505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149   -2.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1602   -2.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545    1.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301    0.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155    0.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 20  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 23 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031535

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=CC=C1OC1=CC(=CC=C1O)C(O)CC(=O)CCCC2

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O5/c1-24-20-10-13-4-2-3-5-15(21)12-17(23)14-7-8-16(22)19(11-14)25-18(20)9-6-13/h6-11,17,22-23H,2-5,12H2,1H3

> <INCHI_KEY>
LSAKHXDZRQBYTG-UHFFFAOYSA-N

> <FORMULA>
C20H22O5

> <MOLECULAR_WEIGHT>
342.3857

> <EXACT_MASS>
342.146723814

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.09163708884336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,8-dihydroxy-18-methoxy-2-oxatricyclo[13.2.2.1³,⁷]icosa-1(17),3(20),4,6,15,18-hexaen-10-one

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
3.5441352803333324

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.370042546580649

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.369657335296312

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1327250400248374

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
94.031

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,8-dihydroxy-18-methoxy-2-oxatricyclo[13.2.2.1³,⁷]icosa-1(17),3(20),4,6,15,18-hexaen-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031535
     RDKit          3D
Hydroxygaleon
 47 49  0  0  0  0  0  0  0  0999 V2000
    3.3478    0.7480    2.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    1.2084    1.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    0.3228    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -1.0644    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985   -2.0473   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454   -1.7725   -1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806   -0.3794   -1.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503    0.5760   -0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336    1.9542   -1.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276    2.3531   -1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298    1.5453   -1.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803    2.0069   -0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0399    3.2619   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640    4.0825    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676    3.5586   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    4.4023   -0.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2837    1.3008   -0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0598    1.8760    0.2038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3075   -0.1682   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711   -0.6729    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489    0.0353    0.8317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858   -2.0352   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786   -2.3901    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841   -3.6837    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -3.4638    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2792    0.1157    2.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254    1.6325    3.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6248    0.1969    3.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422   -1.0856    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365   -2.3760   -2.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2477   -0.3318   -2.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6804    0.6083   -1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220    3.6667    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289    5.0274    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677    4.0520   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047    1.4208   -1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9166    2.1984   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1841   -0.4163    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805   -0.7135   -1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938   -2.2089   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   -2.7678    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054   -1.5363    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8523   -2.5092    1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051   -4.4542    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366   -4.0574   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808   -3.7267    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179   -4.2899   -0.2145 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 12 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  8  3  1  0
 15 10  2  0
 25  5  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  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       3.767  -1.795   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.732  -2.935   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.227  -2.608   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.191  -3.748   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.314  -3.421   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.349  -4.561   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.854  -4.235   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.323  -2.768   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.288  -1.628   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.362  -0.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.895   0.380   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.513   1.885   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.863   2.076   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.003   1.041   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.298  -0.328   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.793  -0.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.757  -1.141   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.783  -1.955   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.880  -6.028   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.676   2.894   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.201  -4.402   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.166  -5.542   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.102   2.464   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.176   1.552   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.696   0.680   0.000  0.00  0.00           O+0
CONECT    1    2   15                                                       
CONECT    2    1    3   21                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11   25                                                  
CONECT   11   10   12                                                       
CONECT   12   11   20   23                                                  
CONECT   13   14   24                                                       
CONECT   14   13   15                                                       
CONECT   15    1   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17    3   16                                                       
CONECT   18    5    9                                                       
CONECT   19    6                                                            
CONECT   20   12                                                            
CONECT   21    2   22                                                       
CONECT   22   21                                                            
CONECT   23   12   24                                                       
CONECT   24   13   23                                                       
CONECT   25   10                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0031535
HETATM    1  C1  UNL     1       3.348   0.748   2.539  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.886   1.208   1.326  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.419   0.323   0.310  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.500  -1.064   0.721  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.099  -2.047  -0.145  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.645  -1.772  -1.404  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.581  -0.379  -1.771  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.950   0.576  -0.904  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.734   1.954  -1.372  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.328   2.353  -1.039  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.730   1.545  -1.307  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.980   2.007  -0.881  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.040   3.262  -0.242  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.964   4.083   0.010  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.268   3.559  -0.427  1.00  0.00           C  
HETATM   16  O3  UNL     1       1.365   4.402  -0.163  1.00  0.00           O  
HETATM   17  C14 UNL     1      -3.284   1.301  -0.872  1.00  0.00           C  
HETATM   18  O4  UNL     1      -4.060   1.876   0.204  1.00  0.00           O  
HETATM   19  C15 UNL     1      -3.307  -0.168  -0.544  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.071  -0.673   0.062  1.00  0.00           C  
HETATM   21  O5  UNL     1      -1.449   0.035   0.832  1.00  0.00           O  
HETATM   22  C17 UNL     1      -1.486  -2.035  -0.192  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.379  -2.390   0.802  1.00  0.00           C  
HETATM   24  C19 UNL     1       0.284  -3.684   0.446  1.00  0.00           C  
HETATM   25  C20 UNL     1       1.824  -3.464   0.373  1.00  0.00           C  
HETATM   26  H1  UNL     1       4.279   0.116   2.499  1.00  0.00           H  
HETATM   27  H2  UNL     1       3.625   1.632   3.218  1.00  0.00           H  
HETATM   28  H3  UNL     1       2.625   0.197   3.171  1.00  0.00           H  
HETATM   29  H4  UNL     1       2.942  -1.086   1.742  1.00  0.00           H  
HETATM   30  H5  UNL     1       1.337  -2.376  -2.305  1.00  0.00           H  
HETATM   31  H6  UNL     1       1.248  -0.332  -2.846  1.00  0.00           H  
HETATM   32  H7  UNL     1      -0.680   0.608  -1.959  1.00  0.00           H  
HETATM   33  H8  UNL     1      -3.022   3.667   0.096  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.029   5.027   0.489  1.00  0.00           H  
HETATM   35  H10 UNL     1       2.268   4.052  -0.468  1.00  0.00           H  
HETATM   36  H11 UNL     1      -3.905   1.421  -1.790  1.00  0.00           H  
HETATM   37  H12 UNL     1      -4.917   2.198  -0.129  1.00  0.00           H  
HETATM   38  H13 UNL     1      -4.184  -0.416   0.108  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.481  -0.713  -1.504  1.00  0.00           H  
HETATM   40  H15 UNL     1      -1.194  -2.209  -1.223  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.313  -2.768   0.034  1.00  0.00           H  
HETATM   42  H17 UNL     1       0.305  -1.536   0.841  1.00  0.00           H  
HETATM   43  H18 UNL     1      -0.852  -2.509   1.836  1.00  0.00           H  
HETATM   44  H19 UNL     1       0.105  -4.454   1.229  1.00  0.00           H  
HETATM   45  H20 UNL     1      -0.037  -4.057  -0.555  1.00  0.00           H  
HETATM   46  H21 UNL     1       2.181  -3.727   1.370  1.00  0.00           H  
HETATM   47  H22 UNL     1       2.218  -4.290  -0.214  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   29
CONECT    5    6    6   25
CONECT    6    7   30
CONECT    7    8    8   31
CONECT    8    9
CONECT    9   10
CONECT   10   11   15   15
CONECT   11   12   12   32
CONECT   12   13   17
CONECT   13   14   14   33
CONECT   14   15   34
CONECT   15   16
CONECT   16   35
CONECT   17   18   19   36
CONECT   18   37
CONECT   19   20   38   39
CONECT   20   21   21   22
CONECT   22   23   40   41
CONECT   23   24   42   43
CONECT   24   25   44   45
CONECT   25   46   47
END

HMDB0031535
     RDKit          3D
Hydroxygaleon
 47 49  0  0  0  0  0  0  0  0999 V2000
    3.3478    0.7480    2.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    1.2084    1.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    0.3228    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -1.0644    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985   -2.0473   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454   -1.7725   -1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806   -0.3794   -1.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503    0.5760   -0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336    1.9542   -1.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276    2.3531   -1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298    1.5453   -1.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803    2.0069   -0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0399    3.2619   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640    4.0825    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676    3.5586   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    4.4023   -0.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2837    1.3008   -0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0598    1.8760    0.2038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3075   -0.1682   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711   -0.6729    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489    0.0353    0.8317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858   -2.0352   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786   -2.3901    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841   -3.6837    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -3.4638    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2792    0.1157    2.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254    1.6325    3.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6248    0.1969    3.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422   -1.0856    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365   -2.3760   -2.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2477   -0.3318   -2.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6804    0.6083   -1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220    3.6667    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289    5.0274    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677    4.0520   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047    1.4208   -1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9166    2.1984   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1841   -0.4163    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805   -0.7135   -1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938   -2.2089   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   -2.7678    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054   -1.5363    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8523   -2.5092    1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051   -4.4542    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366   -4.0574   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808   -3.7267    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179   -4.2899   -0.2145 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 12 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  8  3  1  0
 15 10  2  0
 25  5  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂O₅

Average Molecular Weight

342.3857

Monoisotopic Molecular Weight

342.146723814

IUPAC Name

4,8-dihydroxy-18-methoxy-2-oxatricyclo[13.2.2.1³,⁷]icosa-1(17),3(20),4,6,15,18-hexaen-10-one

Traditional Name

4,8-dihydroxy-18-methoxy-2-oxatricyclo[13.2.2.1³,⁷]icosa-1(17),3(20),4,6,15,18-hexaen-10-one

CAS Registry Number

61576-09-8

SMILES

COC1=CC2=CC=C1OC1=CC(=CC=C1O)C(O)CC(=O)CCCC2

InChI Identifier

InChI=1S/C20H22O5/c1-24-20-10-13-4-2-3-5-15(21)12-17(23)14-7-8-16(22)19(11-14)25-18(20)9-6-13/h6-11,17,22-23H,2-5,12H2,1H3

InChI Key

LSAKHXDZRQBYTG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as meta,para-diphenylether diarylheptanoids. These are cyclic diarylheptanoids where the two benzene rings are linked to each other by an ether group conjugated to the 3-position of one benzene ring and the 4-position of the other ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Cyclic diarylheptanoids

Direct Parent

Meta,para-diphenylether diarylheptanoids

Alternative Parents

Substituents

Meta,para-diphenylether diarylheptanoid
Oxyneolignan skeleton
Diaryl ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Ketone
Secondary alcohol
Cyclic ketone
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0031535)

Cellular substructure

Membrane (HMDB: HMDB0031535)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031535)

Source

Endogenous

Endogenous (HMDB: HMDB0031535)

Plant

Plant (HMDB: HMDB0031535)

Exogenous

Food

Food (HMDB: HMDB0031535)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	183 - 184 °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	0.016 g/L	ALOGPS
logP	3.26	ALOGPS
logP	3.54	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	8.37	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	94.03 m³·mol⁻¹	ChemAxon
Polarizability	35.09 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
DarkChem	[M+H]+	180.753	31661259
DarkChem	[M-H]-	180.356	31661259
DeepCCS	[M+H]+	175.14	30932474
DeepCCS	[M-H]-	172.782	30932474
DeepCCS	[M-2H]-	206.839	30932474
DeepCCS	[M+Na]+	182.066	30932474
AllCCS	[M+H]+	184.6	32859911
AllCCS	[M+H-H2O]+	181.2	32859911
AllCCS	[M+NH4]+	187.7	32859911
AllCCS	[M+Na]+	188.6	32859911
AllCCS	[M-H]-	189.0	32859911
AllCCS	[M+Na-2H]-	189.2	32859911
AllCCS	[M+HCOO]-	189.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydroxygaleon	COC1=CC2=CC=C1OC1=CC(=CC=C1O)C(O)CC(=O)CCCC2	3725.6	Standard polar	33892256
Hydroxygaleon	COC1=CC2=CC=C1OC1=CC(=CC=C1O)C(O)CC(=O)CCCC2	2875.5	Standard non polar	33892256
Hydroxygaleon	COC1=CC2=CC=C1OC1=CC(=CC=C1O)C(O)CC(=O)CCCC2	2937.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydroxygaleon,1TMS,isomer #1	COC1=CC2=CC=C1OC1=C(O[Si](C)(C)C)C=CC(=C1)C(O)CC(=O)CCCC2	3074.3	Semi standard non polar	33892256
Hydroxygaleon,1TMS,isomer #2	COC1=CC2=CC=C1OC1=C(O)C=CC(=C1)C(O[Si](C)(C)C)CC(=O)CCCC2	3042.9	Semi standard non polar	33892256
Hydroxygaleon,1TMS,isomer #3	COC1=CC2=CC=C1OC1=C(O)C=CC(=C1)C(O)CC(O[Si](C)(C)C)=CCCC2	3050.2	Semi standard non polar	33892256
Hydroxygaleon,1TMS,isomer #4	COC1=CC2=CC=C1OC1=C(O)C=CC(=C1)C(O)C=C(O[Si](C)(C)C)CCCC2	3006.4	Semi standard non polar	33892256
Hydroxygaleon,2TMS,isomer #1	COC1=CC2=CC=C1OC1=C(O[Si](C)(C)C)C=CC(=C1)C(O[Si](C)(C)C)CC(=O)CCCC2	3055.0	Semi standard non polar	33892256
Hydroxygaleon,2TMS,isomer #2	COC1=CC2=CC=C1OC1=C(O[Si](C)(C)C)C=CC(=C1)C(O)CC(O[Si](C)(C)C)=CCCC2	3057.8	Semi standard non polar	33892256
Hydroxygaleon,2TMS,isomer #3	COC1=CC2=CC=C1OC1=C(O[Si](C)(C)C)C=CC(=C1)C(O)C=C(O[Si](C)(C)C)CCCC2	3024.1	Semi standard non polar	33892256
Hydroxygaleon,2TMS,isomer #4	COC1=CC2=CC=C1OC1=C(O)C=CC(=C1)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)=CCCC2	3010.1	Semi standard non polar	33892256
Hydroxygaleon,2TMS,isomer #5	COC1=CC2=CC=C1OC1=C(O)C=CC(=C1)C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)CCCC2	3004.4	Semi standard non polar	33892256
Hydroxygaleon,3TMS,isomer #1	COC1=CC2=CC=C1OC1=C(O[Si](C)(C)C)C=CC(=C1)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)=CCCC2	2999.2	Semi standard non polar	33892256
Hydroxygaleon,3TMS,isomer #1	COC1=CC2=CC=C1OC1=C(O[Si](C)(C)C)C=CC(=C1)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)=CCCC2	2893.2	Standard non polar	33892256
Hydroxygaleon,3TMS,isomer #2	COC1=CC2=CC=C1OC1=C(O[Si](C)(C)C)C=CC(=C1)C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)CCCC2	3027.5	Semi standard non polar	33892256
Hydroxygaleon,3TMS,isomer #2	COC1=CC2=CC=C1OC1=C(O[Si](C)(C)C)C=CC(=C1)C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)CCCC2	2897.4	Standard non polar	33892256
Hydroxygaleon,1TBDMS,isomer #1	COC1=CC2=CC=C1OC1=C(O[Si](C)(C)C(C)(C)C)C=CC(=C1)C(O)CC(=O)CCCC2	3300.5	Semi standard non polar	33892256
Hydroxygaleon,1TBDMS,isomer #2	COC1=CC2=CC=C1OC1=C(O)C=CC(=C1)C(O[Si](C)(C)C(C)(C)C)CC(=O)CCCC2	3254.6	Semi standard non polar	33892256
Hydroxygaleon,1TBDMS,isomer #3	COC1=CC2=CC=C1OC1=C(O)C=CC(=C1)C(O)CC(O[Si](C)(C)C(C)(C)C)=CCCC2	3276.9	Semi standard non polar	33892256
Hydroxygaleon,1TBDMS,isomer #4	COC1=CC2=CC=C1OC1=C(O)C=CC(=C1)C(O)C=C(O[Si](C)(C)C(C)(C)C)CCCC2	3247.6	Semi standard non polar	33892256
Hydroxygaleon,2TBDMS,isomer #1	COC1=CC2=CC=C1OC1=C(O[Si](C)(C)C(C)(C)C)C=CC(=C1)C(O[Si](C)(C)C(C)(C)C)CC(=O)CCCC2	3490.4	Semi standard non polar	33892256
Hydroxygaleon,2TBDMS,isomer #2	COC1=CC2=CC=C1OC1=C(O[Si](C)(C)C(C)(C)C)C=CC(=C1)C(O)CC(O[Si](C)(C)C(C)(C)C)=CCCC2	3487.0	Semi standard non polar	33892256
Hydroxygaleon,2TBDMS,isomer #3	COC1=CC2=CC=C1OC1=C(O[Si](C)(C)C(C)(C)C)C=CC(=C1)C(O)C=C(O[Si](C)(C)C(C)(C)C)CCCC2	3468.9	Semi standard non polar	33892256
Hydroxygaleon,2TBDMS,isomer #4	COC1=CC2=CC=C1OC1=C(O)C=CC(=C1)C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)=CCCC2	3466.0	Semi standard non polar	33892256
Hydroxygaleon,2TBDMS,isomer #5	COC1=CC2=CC=C1OC1=C(O)C=CC(=C1)C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)CCCC2	3492.0	Semi standard non polar	33892256
Hydroxygaleon,3TBDMS,isomer #1	COC1=CC2=CC=C1OC1=C(O[Si](C)(C)C(C)(C)C)C=CC(=C1)C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)=CCCC2	3642.0	Semi standard non polar	33892256
Hydroxygaleon,3TBDMS,isomer #1	COC1=CC2=CC=C1OC1=C(O[Si](C)(C)C(C)(C)C)C=CC(=C1)C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)=CCCC2	3418.7	Standard non polar	33892256
Hydroxygaleon,3TBDMS,isomer #2	COC1=CC2=CC=C1OC1=C(O[Si](C)(C)C(C)(C)C)C=CC(=C1)C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)CCCC2	3698.2	Semi standard non polar	33892256
Hydroxygaleon,3TBDMS,isomer #2	COC1=CC2=CC=C1OC1=C(O[Si](C)(C)C(C)(C)C)C=CC(=C1)C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)CCCC2	3413.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxygaleon GC-MS (Non-derivatized) - 70eV, Positive	splash10-03ml-1029000000-d445cbb7110239efa02c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxygaleon GC-MS (2 TMS) - 70eV, Positive	splash10-00di-3003900000-abb87e003bc1f5f18407	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxygaleon 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 - Hydroxygaleon 10V, Positive-QTOF	splash10-004l-0009000000-0a2e6ae6c74b083fbad7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxygaleon 20V, Positive-QTOF	splash10-004l-0009000000-34669f71e98d66f9583e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxygaleon 40V, Positive-QTOF	splash10-0a6r-0049000000-7897a0497e9b7c13908f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxygaleon 10V, Negative-QTOF	splash10-0006-0009000000-bfc8e758ed7cc8fa1367	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxygaleon 20V, Negative-QTOF	splash10-0006-0009000000-021f5c4adea2f4eedff8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxygaleon 40V, Negative-QTOF	splash10-004l-2059000000-64238494e551bdc5cce6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxygaleon 10V, Positive-QTOF	splash10-056r-0009000000-98cda0577b9ee7beb19a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxygaleon 20V, Positive-QTOF	splash10-056r-0009000000-2994c89a52cdd39eee69	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxygaleon 40V, Positive-QTOF	splash10-0a4i-0049000000-fd1dc1d41b89ca00ee77	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxygaleon 10V, Negative-QTOF	splash10-0006-0009000000-c2d2b25fdc51b321adb2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxygaleon 20V, Negative-QTOF	splash10-006x-0009000000-a202c2a05ad21f35fc65	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxygaleon 40V, Negative-QTOF	splash10-0a4j-0059000000-7dca0ba01be03d96673e	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008143

KNApSAcK ID

C00001318

Chemspider ID

35013372

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7710

PDB ID

Not Available

ChEBI ID

175350

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.. .

Enzymes

Enzyme Details

1. Sulfotransferase family cytosolic 2B member 1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:: SULT2B1
Uniprot ID:: O00204
Molecular weight:: 39598.595

Reactions

Hydroxygaleon → {4-hydroxy-17-methoxy-10-oxo-2-oxatricyclo[13.2.2.1³,⁷]icosa-1(17),3,5,7(20),15,18-hexaen-8-yl}oxidanesulfonic acid	details

Enzyme Details

2. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Hydroxygaleon → 3,4,5-trihydroxy-6-({8-hydroxy-17-methoxy-10-oxo-2-oxatricyclo[13.2.2.1³,⁷]icosa-1(17),3,5,7(20),15,18-hexaen-4-yl}oxy)oxane-2-carboxylic acid	details

Showing metabocard for Hydroxygaleon (HMDB0031535)

MOL for HMDB0031535 (Hydroxygaleon)

3D MOL for HMDB0031535 (Hydroxygaleon)

3D SDF for HMDB0031535 (Hydroxygaleon)

3D-SDF for HMDB0031535 (Hydroxygaleon)

PDB for HMDB0031535 (Hydroxygaleon)

3D PDB for HMDB0031535 (Hydroxygaleon)

SMILES for HMDB0031535 (Hydroxygaleon)

INCHI for HMDB0031535 (Hydroxygaleon)

Structure for HMDB0031535 (Hydroxygaleon)

3D Structure for HMDB0031535 (Hydroxygaleon)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions