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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:52 UTC

Update Date

2022-03-07 02:53:14 UTC

HMDB ID

HMDB0032104

Secondary Accession Numbers

HMDB32104

Metabolite Identification

Common Name

Glabranin

Description

Glabranin belongs to the class of organic compounds known as 8-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 8-position. Thus, glabranin is considered to be a flavonoid. Glabranin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Glabranin.

Structure

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


  Mrv0541 05061306222D          

 44 45  0  0  0  0            999 V2000
   12.7014   -9.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0369   -8.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5520   -8.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8876   -7.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4027   -6.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7382   -5.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2533   -5.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5889   -4.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1039   -3.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4395   -3.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9546   -2.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2901   -1.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8052   -1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9847   -1.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8490    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1944    0.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3739    0.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6560   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876    0.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4998   -0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6793   -0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8890    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0685    0.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    0.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8354    0.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3438   -1.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2245    1.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551   -0.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751   -0.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5165    1.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
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 14 13  1  0  0  0  0
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 22 19  1  0  0  0  0
 25 24  1  0  0  0  0
 26 23  1  0  0  0  0
 29  2  1  0  0  0  0
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 40 34  1  0  0  0  0
 41 35  1  0  0  0  0
 42 37  2  0  0  0  0
 43 29  1  0  0  0  0
 43 37  1  0  0  0  0
 44 32  1  0  0  0  0
 44 36  1  0  0  0  0
M  END

HMDB0032104
     RDKit          3D
Glabranin
110111  0  0  0  0  0  0  0  0999 V2000
   13.2531   -3.5081    1.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7726   -2.5072    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830   -1.5044    1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3649   -0.4600    0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5639   -1.0732   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0908   -0.0098   -1.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2237    1.0266   -0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7982    2.0507   -2.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0132    1.4891   -3.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7168    0.8240   -2.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8804    1.8413   -1.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4902    1.7483   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    2.7936   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256    2.3203    0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737    1.7540   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    2.7437   -1.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4619   -0.2053   -1.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8316   -0.4230    1.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061306222D          

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M  END
> <DATABASE_ID>
HMDB0032104

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC\C=C\CCC(O)C(O)CCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-33(39)34(40)24-25-35(41)36-26-23-32(44-36)21-18-15-13-14-17-20-31(38)28-30-27-29(2)43-37(30)42/h12,16,27,29,31-36,38-41H,3-11,13-15,17-26,28H2,1-2H3/b16-12+

> <INCHI_KEY>
OOKJEMBYFZCLNC-FOWTUZBSSA-N

> <FORMULA>
C37H66O7

> <MOLECULAR_WEIGHT>
622.9157

> <EXACT_MASS>
622.480854466

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
77.75522109246421

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-hydroxy-9-{5-[(8E)-1,4,5-trihydroxynonadec-8-en-1-yl]oxolan-2-yl}nonyl)-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
7.02

> <JCHEM_LOGP>
8.233470311333335

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.255390136847108

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.691066048666073

> <JCHEM_PKA_STRONGEST_BASIC>
-2.722022871174243

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
179.66179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.65e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-hydroxy-9-{5-[(8E)-1,4,5-trihydroxynonadec-8-en-1-yl]oxolan-2-yl}nonyl)-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032104
     RDKit          3D
Glabranin
110111  0  0  0  0  0  0  0  0999 V2000
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   -8.9490    0.5936    3.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6251   -1.1562    3.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3378   -1.5444    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5349   -0.5830    2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0022    1.4470    1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3431    0.2397   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1416   -0.6980   -1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5863    1.0554   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9208    1.5769   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7860    0.6924    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2278   -0.5076   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3594    0.8134   -1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8415   -0.9021   -2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 26 44  1  0
 44 23  1  0
 42 37  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 12 67  1  0
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 15 72  1  0
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 29 92  1  0
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 32 98  1  0
 32 99  1  0
 33100  1  0
 33101  1  0
 34102  1  0
 35103  1  0
 36104  1  0
 36105  1  0
 38106  1  0
 39107  1  0
 40108  1  0
 40109  1  0
 40110  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      23.709 -17.853   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.548   1.318   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.336 -16.446   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.430 -15.200   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.057 -13.794   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.152 -12.548   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.778 -11.141   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.873  -9.895   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.499  -8.488   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.594  -7.242   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.220  -5.835   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.315  -4.589   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.422   1.675   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.089   2.445   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.756   2.445   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.942  -3.182   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.755   1.675   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.090   1.675   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.036  -1.937   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.421   2.445   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.423   2.445   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.505  -2.098   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.918   0.144   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.163   0.233   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.631   0.072   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.425  -0.177   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.986   2.302   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.246   2.445   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.017   1.157   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.580   1.675   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.088   1.675   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.757   1.675   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.600  -0.852   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.068  -1.013   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.726   1.318   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.195   1.157   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.740   0.144   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.088   0.135   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      20.226   0.555   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      17.442  -2.420   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      15.352   2.725   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.596  -0.887   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -4.247  -0.177   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      12.164   2.302   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   29                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   16                                                       
CONECT   13   14   15                                                       
CONECT   14   13   17                                                       
CONECT   15   13   18                                                       
CONECT   16   12   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   22                                                       
CONECT   20   17   31                                                       
CONECT   21   18   32                                                       
CONECT   22   19   33                                                       
CONECT   23   26   32                                                       
CONECT   24   25   34                                                       
CONECT   25   24   35                                                       
CONECT   26   23   36                                                       
CONECT   27   29   30                                                       
CONECT   28   30   31                                                       
CONECT   29    2   27   43                                                  
CONECT   30   27   28   37                                                  
CONECT   31   20   28   38                                                  
CONECT   32   21   23   44                                                  
CONECT   33   22   34   39                                                  
CONECT   34   24   33   40                                                  
CONECT   35   25   36   41                                                  
CONECT   36   26   35   44                                                  
CONECT   37   30   42   43                                                  
CONECT   38   31                                                            
CONECT   39   33                                                            
CONECT   40   34                                                            
CONECT   41   35                                                            
CONECT   42   37                                                            
CONECT   43   29   37                                                       
CONECT   44   32   36                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

COMPND    HMDB0032104
HETATM    1  C1  UNL     1      13.253  -3.508   1.699  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.773  -2.507   0.685  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.883  -1.504   1.386  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.365  -0.460   0.408  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.564  -1.073  -0.695  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.091  -0.010  -1.637  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.224   1.027  -0.973  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.798   2.051  -2.004  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.013   1.489  -3.137  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.717   0.824  -2.659  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.880   1.841  -1.956  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.490   1.748  -0.695  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.670   2.794  -0.079  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.326   2.320   0.421  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.474   1.754  -0.682  1.00  0.00           C  
HETATM   16  O1  UNL     1       2.254   2.744  -1.668  1.00  0.00           O  
HETATM   17  C16 UNL     1       1.124   1.423  -0.027  1.00  0.00           C  
HETATM   18  O2  UNL     1       0.602   2.590   0.574  1.00  0.00           O  
HETATM   19  C17 UNL     1       0.114   1.004  -1.048  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.462  -0.205  -1.843  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.669  -1.460  -1.063  1.00  0.00           C  
HETATM   22  O3  UNL     1       0.974  -2.468  -1.973  1.00  0.00           O  
HETATM   23  C20 UNL     1      -0.535  -1.906  -0.269  1.00  0.00           C  
HETATM   24  C21 UNL     1      -1.733  -2.162  -1.106  1.00  0.00           C  
HETATM   25  C22 UNL     1      -2.892  -1.857  -0.188  1.00  0.00           C  
HETATM   26  C23 UNL     1      -2.164  -1.527   1.116  1.00  0.00           C  
HETATM   27  C24 UNL     1      -2.832  -0.423   1.872  1.00  0.00           C  
HETATM   28  C25 UNL     1      -4.266  -0.733   2.256  1.00  0.00           C  
HETATM   29  C26 UNL     1      -4.858   0.416   3.019  1.00  0.00           C  
HETATM   30  C27 UNL     1      -6.278   0.162   3.418  1.00  0.00           C  
HETATM   31  C28 UNL     1      -7.149  -0.049   2.172  1.00  0.00           C  
HETATM   32  C29 UNL     1      -8.548  -0.287   2.622  1.00  0.00           C  
HETATM   33  C30 UNL     1      -9.525  -0.555   1.501  1.00  0.00           C  
HETATM   34  C31 UNL     1      -9.674   0.537   0.510  1.00  0.00           C  
HETATM   35  O4  UNL     1      -8.448   0.842  -0.136  1.00  0.00           O  
HETATM   36  C32 UNL     1     -10.607   0.201  -0.602  1.00  0.00           C  
HETATM   37  C33 UNL     1     -12.003  -0.131  -0.271  1.00  0.00           C  
HETATM   38  C34 UNL     1     -13.052   0.637  -0.625  1.00  0.00           C  
HETATM   39  C35 UNL     1     -14.298   0.049  -0.156  1.00  0.00           C  
HETATM   40  C36 UNL     1     -15.267  -0.164  -1.311  1.00  0.00           C  
HETATM   41  O5  UNL     1     -13.925  -1.196   0.361  1.00  0.00           O  
HETATM   42  C37 UNL     1     -12.536  -1.313   0.360  1.00  0.00           C  
HETATM   43  O6  UNL     1     -11.901  -2.305   0.835  1.00  0.00           O  
HETATM   44  O7  UNL     1      -0.926  -1.001   0.672  1.00  0.00           O  
HETATM   45  H1  UNL     1      14.360  -3.690   1.593  1.00  0.00           H  
HETATM   46  H2  UNL     1      12.761  -4.491   1.576  1.00  0.00           H  
HETATM   47  H3  UNL     1      13.112  -3.150   2.745  1.00  0.00           H  
HETATM   48  H4  UNL     1      12.279  -3.038  -0.128  1.00  0.00           H  
HETATM   49  H5  UNL     1      13.685  -1.966   0.297  1.00  0.00           H  
HETATM   50  H6  UNL     1      12.504  -0.958   2.126  1.00  0.00           H  
HETATM   51  H7  UNL     1      11.087  -2.038   1.915  1.00  0.00           H  
HETATM   52  H8  UNL     1      12.219   0.135   0.073  1.00  0.00           H  
HETATM   53  H9  UNL     1      10.682   0.181   1.006  1.00  0.00           H  
HETATM   54  H10 UNL     1       9.722  -1.635  -0.257  1.00  0.00           H  
HETATM   55  H11 UNL     1      11.165  -1.791  -1.306  1.00  0.00           H  
HETATM   56  H12 UNL     1      11.016   0.459  -2.080  1.00  0.00           H  
HETATM   57  H13 UNL     1       9.577  -0.492  -2.496  1.00  0.00           H  
HETATM   58  H14 UNL     1       9.868   1.557  -0.212  1.00  0.00           H  
HETATM   59  H15 UNL     1       8.387   0.527  -0.486  1.00  0.00           H  
HETATM   60  H16 UNL     1       8.271   2.856  -1.453  1.00  0.00           H  
HETATM   61  H17 UNL     1       9.720   2.517  -2.407  1.00  0.00           H  
HETATM   62  H18 UNL     1       8.635   0.810  -3.724  1.00  0.00           H  
HETATM   63  H19 UNL     1       7.688   2.305  -3.819  1.00  0.00           H  
HETATM   64  H20 UNL     1       6.198   0.382  -3.524  1.00  0.00           H  
HETATM   65  H21 UNL     1       7.006   0.025  -1.976  1.00  0.00           H  
HETATM   66  H22 UNL     1       5.558   2.730  -2.501  1.00  0.00           H  
HETATM   67  H23 UNL     1       5.805   0.869  -0.147  1.00  0.00           H  
HETATM   68  H24 UNL     1       5.258   3.271   0.730  1.00  0.00           H  
HETATM   69  H25 UNL     1       4.440   3.637  -0.794  1.00  0.00           H  
HETATM   70  H26 UNL     1       2.748   3.147   0.880  1.00  0.00           H  
HETATM   71  H27 UNL     1       3.514   1.586   1.230  1.00  0.00           H  
HETATM   72  H28 UNL     1       2.888   0.879  -1.190  1.00  0.00           H  
HETATM   73  H29 UNL     1       2.555   2.437  -2.562  1.00  0.00           H  
HETATM   74  H30 UNL     1       1.325   0.714   0.772  1.00  0.00           H  
HETATM   75  H31 UNL     1       0.252   2.389   1.485  1.00  0.00           H  
HETATM   76  H32 UNL     1      -0.870   0.952  -0.572  1.00  0.00           H  
HETATM   77  H33 UNL     1       0.040   1.855  -1.781  1.00  0.00           H  
HETATM   78  H34 UNL     1       1.422  -0.021  -2.399  1.00  0.00           H  
HETATM   79  H35 UNL     1      -0.295  -0.339  -2.622  1.00  0.00           H  
HETATM   80  H36 UNL     1       1.524  -1.391  -0.368  1.00  0.00           H  
HETATM   81  H37 UNL     1       0.142  -2.819  -2.367  1.00  0.00           H  
HETATM   82  H38 UNL     1      -0.248  -2.859   0.225  1.00  0.00           H  
HETATM   83  H39 UNL     1      -1.851  -1.469  -1.979  1.00  0.00           H  
HETATM   84  H40 UNL     1      -1.778  -3.213  -1.479  1.00  0.00           H  
HETATM   85  H41 UNL     1      -3.506  -1.008  -0.524  1.00  0.00           H  
HETATM   86  H42 UNL     1      -3.498  -2.751   0.027  1.00  0.00           H  
HETATM   87  H43 UNL     1      -1.969  -2.414   1.727  1.00  0.00           H  
HETATM   88  H44 UNL     1      -2.803   0.489   1.239  1.00  0.00           H  
HETATM   89  H45 UNL     1      -2.250  -0.234   2.781  1.00  0.00           H  
HETATM   90  H46 UNL     1      -4.306  -1.635   2.872  1.00  0.00           H  
HETATM   91  H47 UNL     1      -4.796  -0.933   1.294  1.00  0.00           H  
HETATM   92  H48 UNL     1      -4.820   1.344   2.400  1.00  0.00           H  
HETATM   93  H49 UNL     1      -4.215   0.586   3.901  1.00  0.00           H  
HETATM   94  H50 UNL     1      -6.367  -0.770   3.998  1.00  0.00           H  
HETATM   95  H51 UNL     1      -6.648   1.042   3.965  1.00  0.00           H  
HETATM   96  H52 UNL     1      -7.057   0.856   1.532  1.00  0.00           H  
HETATM   97  H53 UNL     1      -6.784  -0.966   1.674  1.00  0.00           H  
HETATM   98  H54 UNL     1      -8.949   0.594   3.186  1.00  0.00           H  
HETATM   99  H55 UNL     1      -8.625  -1.156   3.314  1.00  0.00           H  
HETATM  100  H56 UNL     1      -9.338  -1.544   1.036  1.00  0.00           H  
HETATM  101  H57 UNL     1     -10.535  -0.583   2.053  1.00  0.00           H  
HETATM  102  H58 UNL     1     -10.002   1.447   1.079  1.00  0.00           H  
HETATM  103  H59 UNL     1      -8.343   0.240  -0.920  1.00  0.00           H  
HETATM  104  H60 UNL     1     -10.142  -0.698  -1.122  1.00  0.00           H  
HETATM  105  H61 UNL     1     -10.586   1.055  -1.336  1.00  0.00           H  
HETATM  106  H62 UNL     1     -12.921   1.577  -1.195  1.00  0.00           H  
HETATM  107  H63 UNL     1     -14.786   0.692   0.625  1.00  0.00           H  
HETATM  108  H64 UNL     1     -16.228  -0.508  -0.872  1.00  0.00           H  
HETATM  109  H65 UNL     1     -15.359   0.813  -1.836  1.00  0.00           H  
HETATM  110  H66 UNL     1     -14.842  -0.902  -2.008  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   48   49
CONECT    3    4   50   51
CONECT    4    5   52   53
CONECT    5    6   54   55
CONECT    6    7   56   57
CONECT    7    8   58   59
CONECT    8    9   60   61
CONECT    9   10   62   63
CONECT   10   11   64   65
CONECT   11   12   12   66
CONECT   12   13   67
CONECT   13   14   68   69
CONECT   14   15   70   71
CONECT   15   16   17   72
CONECT   16   73
CONECT   17   18   19   74
CONECT   18   75
CONECT   19   20   76   77
CONECT   20   21   78   79
CONECT   21   22   23   80
CONECT   22   81
CONECT   23   24   44   82
CONECT   24   25   83   84
CONECT   25   26   85   86
CONECT   26   27   44   87
CONECT   27   28   88   89
CONECT   28   29   90   91
CONECT   29   30   92   93
CONECT   30   31   94   95
CONECT   31   32   96   97
CONECT   32   33   98   99
CONECT   33   34  100  101
CONECT   34   35   36  102
CONECT   35  103
CONECT   36   37  104  105
CONECT   37   38   38   42
CONECT   38   39  106
CONECT   39   40   41  107
CONECT   40  108  109  110
CONECT   41   42
CONECT   42   43   43
END

HMDB0032104
     RDKit          3D
Glabranin
110111  0  0  0  0  0  0  0  0999 V2000
   13.2531   -3.5081    1.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7726   -2.5072    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830   -1.5044    1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3649   -0.4600    0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5639   -1.0732   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0908   -0.0098   -1.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2237    1.0266   -0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7982    2.0507   -2.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0132    1.4891   -3.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7168    0.8240   -2.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8804    1.8413   -1.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4902    1.7483   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    2.7936   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256    2.3203    0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737    1.7540   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    2.7437   -1.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1245    1.4226   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021    2.5905    0.5743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139    1.0037   -1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4619   -0.2053   -1.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6689   -1.4603   -1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738   -2.4684   -1.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345   -1.9062   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326   -2.1618   -1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917   -1.8571   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1635   -1.5270    1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316   -0.4230    1.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2659   -0.7333    2.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8580    0.4162    3.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2782    0.1620    3.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1494   -0.0495    2.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5478   -0.2868    2.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5252   -0.5548    1.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6740    0.5370    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4476    0.8419   -0.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6074    0.2009   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0028   -0.1312   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0518    0.6370   -0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2979    0.0490   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2673   -0.1638   -1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9247   -1.1958    0.3615 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5360   -1.3134    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9011   -2.3048    0.8348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255   -1.0011    0.6724 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3601   -3.6904    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7608   -4.4913    1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1123   -3.1505    2.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2786   -3.0379   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6847   -1.9658    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5043   -0.9576    2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0868   -2.0383    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2191    0.1351    0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    0.1813    1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7215   -1.6354   -0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1654   -1.7912   -1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0158    0.4593   -2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5768   -0.4922   -2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8682    1.5575   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3868    0.5271   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2706    2.8560   -1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7205    2.5172   -2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6351    0.8104   -3.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    2.3052   -3.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1981    0.3816   -3.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0065    0.0254   -1.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5585    2.7297   -2.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8045    0.8692   -0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2576    3.2713    0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4402    3.6366   -0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7483    3.1472    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141    1.5862    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882    0.8792   -1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545    2.4373   -2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254    0.7138    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2517    2.3885    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696    0.9522   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400    1.8551   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218   -0.0212   -2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950   -0.3391   -2.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239   -1.3911   -0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415   -2.8188   -2.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482   -2.8593    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8507   -1.4688   -1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782   -3.2128   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5058   -1.0079   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4985   -2.7508    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694   -2.4142    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034    0.4891    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2498   -0.2345    2.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3055   -1.6348    2.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7960   -0.9331    1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8199    1.3442    2.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2149    0.5862    3.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3674   -0.7698    3.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6476    1.0415    3.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0570    0.8556    1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7844   -0.9664    1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9490    0.5936    3.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6251   -1.1562    3.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3378   -1.5444    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5349   -0.5830    2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0022    1.4470    1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3431    0.2397   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1416   -0.6980   -1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5863    1.0554   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9208    1.5769   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7860    0.6924    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2278   -0.5076   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3594    0.8134   -1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8415   -0.9021   -2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
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 26 44  1  0
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  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,7-Dihydroxy-6-prenylflavanone	ChEBI
8-Dimethylallylpinocembrin	ChEBI
(S)-5,7-Dihydroxy-8-(3-methylbut-2-ene)flavanone	HMDB
Glabranine	HMDB

Chemical Formula

C₃₇H₆₆O₇

Average Molecular Weight

622.9157

Monoisotopic Molecular Weight

622.480854466

IUPAC Name

3-(2-hydroxy-9-{5-[(8E)-1,4,5-trihydroxynonadec-8-en-1-yl]oxolan-2-yl}nonyl)-5-methyl-2,5-dihydrofuran-2-one

Traditional Name

3-(2-hydroxy-9-{5-[(8E)-1,4,5-trihydroxynonadec-8-en-1-yl]oxolan-2-yl}nonyl)-5-methyl-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC\C=C\CCC(O)C(O)CCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1

InChI Identifier

InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-33(39)34(40)24-25-35(41)36-26-23-32(44-36)21-18-15-13-14-17-20-31(38)28-30-27-29(2)43-37(30)42/h12,16,27,29,31-36,38-41H,3-11,13-15,17-26,28H2,1-2H3/b16-12+

InChI Key

OOKJEMBYFZCLNC-FOWTUZBSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

8-prenylated flavanones

Alternative Parents

Substituents

8-prenylated flavanone
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Chromone
Chromane
Benzopyran
1-benzopyran
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ketone
Ether
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dihydroxyflavanone (CHEBI:5368 )
flavanones (C09752 )
Flavanones (LMPK12140164 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0032104)
Cell membrane (HMDB: HMDB0032104)

Biofluid or Excreta

Urine (HMDB: HMDB0032104)

Cellular substructure

Extracellular (HMDB: HMDB0032104)
Membrane (HMDB: HMDB0032104)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032104)

Source

Endogenous

Endogenous (HMDB: HMDB0032104)

Plant

Plant (HMDB: HMDB0032104)

Animal

Animal (HMDB: HMDB0032104)

Exogenous

Food

Food (HMDB: HMDB0032104)

Fruit

Tropical fruit

Sugar apple (FooDB: FOOD00485)

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0032104)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0032104)

Cellular process

Cell signaling (HMDB: HMDB0032104)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0032104)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0032104)

Nutrient

Nutrient (HMDB: HMDB0032104)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032104)

Emulsifier (HMDB: HMDB0032104)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00096 g/L	ALOGPS
logP	7.02	ALOGPS
logP	8.23	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	13.69	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	179.66 m³·mol⁻¹	ChemAxon
Polarizability	77.76 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	253.424	31661259
DarkChem	[M-H]-	245.669	31661259
DeepCCS	[M+H]+	254.796	30932474
DeepCCS	[M-H]-	252.438	30932474
DeepCCS	[M-2H]-	285.323	30932474
DeepCCS	[M+Na]+	260.889	30932474
AllCCS	[M+H]+	267.7	32859911
AllCCS	[M+H-H2O]+	266.7	32859911
AllCCS	[M+NH4]+	268.7	32859911
AllCCS	[M+Na]+	269.0	32859911
AllCCS	[M-H]-	250.3	32859911
AllCCS	[M+Na-2H]-	256.0	32859911
AllCCS	[M+HCOO]-	262.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glabranin	CCCCCCCCCC\C=C\CCC(O)C(O)CCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1	4532.2	Standard polar	33892256
Glabranin	CCCCCCCCCC\C=C\CCC(O)C(O)CCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1	3679.0	Standard non polar	33892256
Glabranin	CCCCCCCCCC\C=C\CCC(O)C(O)CCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1	4720.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glabranin,1TMS,isomer #1	CCCCCCCCCC/C=C/CCC(O[Si](C)(C)C)C(O)CCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1	4844.8	Semi standard non polar	33892256
Glabranin,1TMS,isomer #2	CCCCCCCCCC/C=C/CCC(O)C(CCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C	4844.7	Semi standard non polar	33892256
Glabranin,1TMS,isomer #3	CCCCCCCCCC/C=C/CCC(O)C(O)CCC(O[Si](C)(C)C)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1	4849.8	Semi standard non polar	33892256
Glabranin,1TMS,isomer #4	CCCCCCCCCC/C=C/CCC(O)C(O)CCC(O)C1CCC(CCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4845.4	Semi standard non polar	33892256
Glabranin,2TMS,isomer #1	CCCCCCCCCC/C=C/CCC(O[Si](C)(C)C)C(CCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C	4777.1	Semi standard non polar	33892256
Glabranin,2TMS,isomer #2	CCCCCCCCCC/C=C/CCC(O[Si](C)(C)C)C(O)CCC(O[Si](C)(C)C)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1	4779.2	Semi standard non polar	33892256
Glabranin,2TMS,isomer #3	CCCCCCCCCC/C=C/CCC(O[Si](C)(C)C)C(O)CCC(O)C1CCC(CCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4768.6	Semi standard non polar	33892256
Glabranin,2TMS,isomer #4	CCCCCCCCCC/C=C/CCC(O)C(CCC(O[Si](C)(C)C)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C	4780.2	Semi standard non polar	33892256
Glabranin,2TMS,isomer #5	CCCCCCCCCC/C=C/CCC(O)C(CCC(O)C1CCC(CCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1)O[Si](C)(C)C	4772.9	Semi standard non polar	33892256
Glabranin,2TMS,isomer #6	CCCCCCCCCC/C=C/CCC(O)C(O)CCC(O[Si](C)(C)C)C1CCC(CCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4791.4	Semi standard non polar	33892256
Glabranin,3TMS,isomer #1	CCCCCCCCCC/C=C/CCC(O[Si](C)(C)C)C(CCC(O[Si](C)(C)C)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C	4687.7	Semi standard non polar	33892256
Glabranin,3TMS,isomer #2	CCCCCCCCCC/C=C/CCC(O[Si](C)(C)C)C(CCC(O)C1CCC(CCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1)O[Si](C)(C)C	4662.5	Semi standard non polar	33892256
Glabranin,3TMS,isomer #3	CCCCCCCCCC/C=C/CCC(O[Si](C)(C)C)C(O)CCC(O[Si](C)(C)C)C1CCC(CCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4653.2	Semi standard non polar	33892256
Glabranin,3TMS,isomer #4	CCCCCCCCCC/C=C/CCC(O)C(CCC(O[Si](C)(C)C)C1CCC(CCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1)O[Si](C)(C)C	4657.5	Semi standard non polar	33892256
Glabranin,1TBDMS,isomer #1	CCCCCCCCCC/C=C/CCC(O[Si](C)(C)C(C)(C)C)C(O)CCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1	5059.3	Semi standard non polar	33892256
Glabranin,1TBDMS,isomer #2	CCCCCCCCCC/C=C/CCC(O)C(CCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C(C)(C)C	5061.8	Semi standard non polar	33892256
Glabranin,1TBDMS,isomer #3	CCCCCCCCCC/C=C/CCC(O)C(O)CCC(O[Si](C)(C)C(C)(C)C)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1	5073.8	Semi standard non polar	33892256
Glabranin,1TBDMS,isomer #4	CCCCCCCCCC/C=C/CCC(O)C(O)CCC(O)C1CCC(CCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5070.9	Semi standard non polar	33892256
Glabranin,2TBDMS,isomer #1	CCCCCCCCCC/C=C/CCC(O[Si](C)(C)C(C)(C)C)C(CCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C(C)(C)C	5199.5	Semi standard non polar	33892256
Glabranin,2TBDMS,isomer #2	CCCCCCCCCC/C=C/CCC(O[Si](C)(C)C(C)(C)C)C(O)CCC(O[Si](C)(C)C(C)(C)C)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1	5205.5	Semi standard non polar	33892256
Glabranin,2TBDMS,isomer #3	CCCCCCCCCC/C=C/CCC(O[Si](C)(C)C(C)(C)C)C(O)CCC(O)C1CCC(CCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5222.4	Semi standard non polar	33892256
Glabranin,2TBDMS,isomer #4	CCCCCCCCCC/C=C/CCC(O)C(CCC(O[Si](C)(C)C(C)(C)C)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C(C)(C)C	5207.3	Semi standard non polar	33892256
Glabranin,2TBDMS,isomer #5	CCCCCCCCCC/C=C/CCC(O)C(CCC(O)C1CCC(CCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1)O[Si](C)(C)C(C)(C)C	5226.9	Semi standard non polar	33892256
Glabranin,2TBDMS,isomer #6	CCCCCCCCCC/C=C/CCC(O)C(O)CCC(O[Si](C)(C)C(C)(C)C)C1CCC(CCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5248.8	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 - Glabranin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kcr-0389214000-7a87553d30c3f71504f1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glabranin GC-MS (1 TMS) - 70eV, Positive	splash10-0a6s-4259527000-80b7f9522e9201b8ef5d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glabranin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glabranin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glabranin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glabranin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glabranin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glabranin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glabranin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glabranin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glabranin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glabranin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glabranin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glabranin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glabranin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glabranin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glabranin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glabranin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glabranin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glabranin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glabranin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glabranin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glabranin GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glabranin GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glabranin GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-10-16	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 - Glabranin 10V, Positive-QTOF	splash10-0abi-0012059000-a0bd5339a472c73c8901	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glabranin 20V, Positive-QTOF	splash10-05mk-1974171000-fd244a45e14d5b5bf698	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glabranin 40V, Positive-QTOF	splash10-001j-1593120000-16219d31640cb1287fde	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glabranin 10V, Negative-QTOF	splash10-00di-1011039000-6412ee3e3732552773c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glabranin 20V, Negative-QTOF	splash10-0002-9233033000-fb4cedee6a721045d540	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glabranin 40V, Negative-QTOF	splash10-0myu-4193040000-fa3c1ffa6f51f73bec00	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glabranin 10V, Positive-QTOF	splash10-000i-2111294000-d671a56a9beb46cc8193	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glabranin 20V, Positive-QTOF	splash10-000i-6000192000-7bf61b45717beff8afeb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glabranin 40V, Positive-QTOF	splash10-05nf-9100300000-0e19ef886d52f245cdb2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glabranin 10V, Negative-QTOF	splash10-00di-2000009000-ffd60209a7ddfea4249e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glabranin 20V, Negative-QTOF	splash10-00di-2127239000-4504a1f1744c2a784837	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glabranin 40V, Negative-QTOF	splash10-0a4m-9625201000-50fd352ad31430e38e41	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

Not Available

KNApSAcK ID

C00000965

Chemspider ID

110558

KEGG Compound ID

C09752

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124049

PDB ID

Not Available

ChEBI ID

5368

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Glabranin (HMDB0032104)

MOL for HMDB0032104 (Glabranin)

3D MOL for HMDB0032104 (Glabranin)

3D SDF for HMDB0032104 (Glabranin)

3D-SDF for HMDB0032104 (Glabranin)

PDB for HMDB0032104 (Glabranin)

3D PDB for HMDB0032104 (Glabranin)

SMILES for HMDB0032104 (Glabranin)

INCHI for HMDB0032104 (Glabranin)

Structure for HMDB0032104 (Glabranin)

3D Structure for HMDB0032104 (Glabranin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra