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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:50 UTC

Update Date

2022-03-07 02:52:26 UTC

HMDB ID

HMDB0030109

Secondary Accession Numbers

HMDB30109

Metabolite Identification

Common Name

Albanol B

Description

3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group. 3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione has been detected, but not quantified in, alcoholic beverages. This could make 3-hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061305002D          

 42 49  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0030109
     RDKit          3D
Albanol B
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M  END


  Mrv0541 05061305002D          

 42 49  0  0  0  0            999 V2000
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 18 10  2  0  0  0  0
 18 12  1  0  0  0  0
 19  5  1  0  0  0  0
 19 13  2  0  0  0  0
 20  3  1  0  0  0  0
 20 14  2  0  0  0  0
 21  4  1  0  0  0  0
 21 15  2  0  0  0  0
 22  6  1  0  0  0  0
 23  8  1  0  0  0  0
 23 22  1  0  0  0  0
 24  9  2  0  0  0  0
 25  7  1  0  0  0  0
 26 13  1  0  0  0  0
 26 25  2  0  0  0  0
 27 10  1  0  0  0  0
 28 11  2  0  0  0  0
 28 18  1  0  0  0  0
 29 14  1  0  0  0  0
 29 17  2  0  0  0  0
 30 15  1  0  0  0  0
 30 22  2  0  0  0  0
 31 12  2  0  0  0  0
 32 24  1  0  0  0  0
 32 27  2  0  0  0  0
 32 31  1  0  0  0  0
 33 23  2  0  0  0  0
 33 24  1  0  0  0  0
 34 25  1  0  0  0  0
 34 33  1  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 37 21  1  0  0  0  0
 38 26  1  0  0  0  0
 39 27  1  0  0  0  0
 40 28  1  0  0  0  0
 40 29  1  0  0  0  0
 41 30  1  0  0  0  0
 41 34  1  0  0  0  0
 42 31  1  0  0  0  0
 42 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030109

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2=C3C(=C1)C1=C(O)C=C(C=C1OC3(OC1=C2C=CC(O)=C1)C1=C(O)C=C(O)C=C1)C1=CC2=C(O1)C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C34H22O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-15,35-39H,1H3

> <INCHI_KEY>
SMHBZVSVLIBGGO-UHFFFAOYSA-N

> <FORMULA>
C34H22O8

> <MOLECULAR_WEIGHT>
558.5337

> <EXACT_MASS>
558.13146768

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
59.563414866943624

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3(8),4,6,9(21),10,12,14,16,18-nonaene-5,15-diol

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
7.5386591916666665

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.763115438410685

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.297094744622363

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0312886286568506

> <JCHEM_POLAR_SURFACE_AREA>
132.75

> <JCHEM_REFRACTIVITY>
154.10070000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3(8),4,6,9(21),10,12,14,16,18-nonaene-5,15-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030109
     RDKit          3D
Albanol B
 64 71  0  0  0  0  0  0  0  0999 V2000
   -3.2053    1.1269    4.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8236    0.9649    3.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7625    0.9954    2.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3538    0.8382    0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236    0.6480    0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570    0.6254    1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484    0.7819    2.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777    0.5202    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410    0.5115    2.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702    0.5830    3.5578 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597    0.4255    1.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    0.3487    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4567    0.2576    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    0.1757   -1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3397    0.1063   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3527    0.0126   -2.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6789   -0.0405   -1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9781    0.0022   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3271   -0.0514    0.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9564    0.0954    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6224    0.1502    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914    0.2381    0.9367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374    0.3600   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993    0.4442   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2747    0.4496   -1.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234    0.2968   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299   -1.1133   -1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8068   -1.4213   -2.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -2.7132   -2.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550   -3.7720   -1.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683   -5.0882   -2.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948   -3.5081   -0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411   -2.1850   -0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772   -2.0612    0.7609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266    1.0836   -1.7696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924    1.2697   -1.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6505    1.5692   -2.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9956    1.7494   -2.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8717    2.0531   -3.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5117    1.6367   -1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6403    1.3345   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2984    1.1523   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0935    0.1739    5.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2492    1.4798    4.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535    1.9356    4.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7836    1.1443    2.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766    0.7703    3.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7982    0.5744    4.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    0.4141    2.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3690    0.1678   -2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0762   -0.0178   -3.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4719   -0.1140   -2.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8482    0.8312    0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2231    0.1267    1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187    0.2999   -1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217   -0.6408   -2.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7574   -2.9458   -3.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225   -5.6084   -2.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -4.3338   -0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5715   -2.8015    1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2862    1.6670   -3.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0399    3.0185   -3.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5605    1.7722   -0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9993    1.2334    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 12 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 26 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  2  0
  7  2  1  0
 24  8  1  0
 33 27  1  0
 42 36  1  0
 42  4  1  0
 26  5  1  0
 22 13  1  0
 21 15  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  7 47  1  0
 10 48  1  0
 11 49  1  0
 14 50  1  0
 16 51  1  0
 17 52  1  0
 19 53  1  0
 20 54  1  0
 23 55  1  0
 28 56  1  0
 29 57  1  0
 31 58  1  0
 32 59  1  0
 34 60  1  0
 37 61  1  0
 39 62  1  0
 40 63  1  0
 41 64  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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.313   7.448   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.083   8.782   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.743   6.304   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.773  10.115   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.773   7.448   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.313  10.115   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.003   8.782   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.667  12.320   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      14.083  11.449   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.335   7.700   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.497   8.462   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2    3   17                                                       
CONECT    3    2   20                                                       
CONECT    4    6   21                                                       
CONECT    5    7   19                                                       
CONECT    6    4   22                                                       
CONECT    7    5   25                                                       
CONECT    8   16   23                                                       
CONECT    9   16   24                                                       
CONECT   10   18   27                                                       
CONECT   11   17   28                                                       
CONECT   12   18   31                                                       
CONECT   13   19   26                                                       
CONECT   14   20   29                                                       
CONECT   15   21   30                                                       
CONECT   16    1    8    9                                                  
CONECT   17    2   11   29                                                  
CONECT   18   10   12   28                                                  
CONECT   19    5   13   35                                                  
CONECT   20    3   14   36                                                  
CONECT   21    4   15   37                                                  
CONECT   22    6   23   30                                                  
CONECT   23    8   22   33                                                  
CONECT   24    9   32   33                                                  
CONECT   25    7   26   34                                                  
CONECT   26   13   25   38                                                  
CONECT   27   10   32   39                                                  
CONECT   28   11   18   40                                                  
CONECT   29   14   17   40                                                  
CONECT   30   15   22   41                                                  
CONECT   31   12   32   42                                                  
CONECT   32   24   27   31                                                  
CONECT   33   23   24   34                                                  
CONECT   34   25   33   41   42                                             
CONECT   35   19                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   26                                                            
CONECT   39   27                                                            
CONECT   40   28   29                                                       
CONECT   41   30   34                                                       
CONECT   42   31   34                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   98    0
END

COMPND    HMDB0030109
HETATM    1  C1  UNL     1      -3.205   1.127   4.533  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.824   0.965   3.100  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.763   0.995   2.107  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.354   0.838   0.791  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.024   0.648   0.531  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.057   0.625   1.566  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.448   0.782   2.858  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.378   0.520   1.247  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.341   0.511   2.221  1.00  0.00           C  
HETATM   10  O1  UNL     1       1.070   0.583   3.558  1.00  0.00           O  
HETATM   11  C10 UNL     1       2.660   0.426   1.839  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.035   0.349   0.519  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.457   0.258   0.135  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.962   0.176  -1.145  1.00  0.00           C  
HETATM   15  C14 UNL     1       6.340   0.106  -1.083  1.00  0.00           C  
HETATM   16  C15 UNL     1       7.353   0.013  -2.021  1.00  0.00           C  
HETATM   17  C16 UNL     1       8.679  -0.041  -1.643  1.00  0.00           C  
HETATM   18  C17 UNL     1       8.978   0.002  -0.295  1.00  0.00           C  
HETATM   19  O2  UNL     1      10.327  -0.051   0.099  1.00  0.00           O  
HETATM   20  C18 UNL     1       7.956   0.095   0.623  1.00  0.00           C  
HETATM   21  C19 UNL     1       6.622   0.150   0.274  1.00  0.00           C  
HETATM   22  O3  UNL     1       5.491   0.238   0.937  1.00  0.00           O  
HETATM   23  C20 UNL     1       2.037   0.360  -0.428  1.00  0.00           C  
HETATM   24  C21 UNL     1       0.699   0.444  -0.104  1.00  0.00           C  
HETATM   25  O4  UNL     1      -0.275   0.450  -1.097  1.00  0.00           O  
HETATM   26  C22 UNL     1      -1.623   0.297  -0.865  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.030  -1.113  -1.136  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.807  -1.421  -2.268  1.00  0.00           C  
HETATM   29  C25 UNL     1      -3.154  -2.713  -2.599  1.00  0.00           C  
HETATM   30  C26 UNL     1      -2.755  -3.772  -1.834  1.00  0.00           C  
HETATM   31  O5  UNL     1      -3.068  -5.088  -2.110  1.00  0.00           O  
HETATM   32  C27 UNL     1      -1.995  -3.508  -0.722  1.00  0.00           C  
HETATM   33  C28 UNL     1      -1.641  -2.185  -0.384  1.00  0.00           C  
HETATM   34  O6  UNL     1      -0.877  -2.061   0.761  1.00  0.00           O  
HETATM   35  O7  UNL     1      -2.427   1.084  -1.770  1.00  0.00           O  
HETATM   36  C29 UNL     1      -3.792   1.270  -1.578  1.00  0.00           C  
HETATM   37  C30 UNL     1      -4.651   1.569  -2.625  1.00  0.00           C  
HETATM   38  C31 UNL     1      -5.996   1.749  -2.388  1.00  0.00           C  
HETATM   39  O8  UNL     1      -6.872   2.053  -3.442  1.00  0.00           O  
HETATM   40  C32 UNL     1      -6.512   1.637  -1.117  1.00  0.00           C  
HETATM   41  C33 UNL     1      -5.640   1.334  -0.066  1.00  0.00           C  
HETATM   42  C34 UNL     1      -4.298   1.152  -0.284  1.00  0.00           C  
HETATM   43  H1  UNL     1      -3.093   0.174   5.065  1.00  0.00           H  
HETATM   44  H2  UNL     1      -4.249   1.480   4.638  1.00  0.00           H  
HETATM   45  H3  UNL     1      -2.553   1.936   4.932  1.00  0.00           H  
HETATM   46  H4  UNL     1      -4.784   1.144   2.414  1.00  0.00           H  
HETATM   47  H5  UNL     1      -0.777   0.770   3.671  1.00  0.00           H  
HETATM   48  H6  UNL     1       1.798   0.574   4.243  1.00  0.00           H  
HETATM   49  H7  UNL     1       3.477   0.414   2.570  1.00  0.00           H  
HETATM   50  H8  UNL     1       4.369   0.168  -2.046  1.00  0.00           H  
HETATM   51  H9  UNL     1       7.076  -0.018  -3.057  1.00  0.00           H  
HETATM   52  H10 UNL     1       9.472  -0.114  -2.380  1.00  0.00           H  
HETATM   53  H11 UNL     1      10.848   0.831   0.199  1.00  0.00           H  
HETATM   54  H12 UNL     1       8.223   0.127   1.668  1.00  0.00           H  
HETATM   55  H13 UNL     1       2.319   0.300  -1.474  1.00  0.00           H  
HETATM   56  H14 UNL     1      -3.122  -0.641  -2.917  1.00  0.00           H  
HETATM   57  H15 UNL     1      -3.757  -2.946  -3.478  1.00  0.00           H  
HETATM   58  H16 UNL     1      -2.423  -5.608  -2.699  1.00  0.00           H  
HETATM   59  H17 UNL     1      -1.666  -4.334  -0.099  1.00  0.00           H  
HETATM   60  H18 UNL     1      -0.572  -2.801   1.336  1.00  0.00           H  
HETATM   61  H19 UNL     1      -4.286   1.667  -3.641  1.00  0.00           H  
HETATM   62  H20 UNL     1      -7.040   3.019  -3.679  1.00  0.00           H  
HETATM   63  H21 UNL     1      -7.561   1.772  -0.901  1.00  0.00           H  
HETATM   64  H22 UNL     1      -5.999   1.233   0.941  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    3    7
CONECT    3    4   46
CONECT    4    5    5   42
CONECT    5    6   26
CONECT    6    7    7    8
CONECT    7   47
CONECT    8    9    9   24
CONECT    9   10   11
CONECT   10   48
CONECT   11   12   12   49
CONECT   12   13   23
CONECT   13   14   14   22
CONECT   14   15   50
CONECT   15   16   16   21
CONECT   16   17   51
CONECT   17   18   18   52
CONECT   18   19   20
CONECT   19   53
CONECT   20   21   21   54
CONECT   21   22
CONECT   23   24   24   55
CONECT   24   25
CONECT   25   26
CONECT   26   27   35
CONECT   27   28   28   33
CONECT   28   29   56
CONECT   29   30   30   57
CONECT   30   31   32
CONECT   31   58
CONECT   32   33   33   59
CONECT   33   34
CONECT   34   60
CONECT   35   36
CONECT   36   37   37   42
CONECT   37   38   61
CONECT   38   39   40   40
CONECT   39   62
CONECT   40   41   63
CONECT   41   42   42   64
END

HMDB0030109
     RDKit          3D
Albanol B
 64 71  0  0  0  0  0  0  0  0999 V2000
   -3.2053    1.1269    4.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8236    0.9649    3.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7625    0.9954    2.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3538    0.8382    0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236    0.6480    0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570    0.6254    1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484    0.7819    2.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777    0.5202    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410    0.5115    2.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702    0.5830    3.5578 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597    0.4255    1.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    0.3487    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4567    0.2576    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    0.1757   -1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3397    0.1063   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3527    0.0126   -2.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6789   -0.0405   -1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9781    0.0022   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3271   -0.0514    0.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9564    0.0954    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6224    0.1502    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914    0.2381    0.9367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374    0.3600   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993    0.4442   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2747    0.4496   -1.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234    0.2968   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299   -1.1133   -1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8068   -1.4213   -2.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -2.7132   -2.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550   -3.7720   -1.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683   -5.0882   -2.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948   -3.5081   -0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411   -2.1850   -0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772   -2.0612    0.7609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266    1.0836   -1.7696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924    1.2697   -1.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6505    1.5692   -2.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9956    1.7494   -2.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8717    2.0531   -3.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5117    1.6367   -1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6403    1.3345   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2984    1.1523   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0935    0.1739    5.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2492    1.4798    4.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535    1.9356    4.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7836    1.1443    2.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766    0.7703    3.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7982    0.5744    4.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    0.4141    2.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3690    0.1678   -2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0762   -0.0178   -3.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4719   -0.1140   -2.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8482    0.8312    0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2231    0.1267    1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187    0.2999   -1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217   -0.6408   -2.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7574   -2.9458   -3.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225   -5.6084   -2.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -4.3338   -0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5715   -2.8015    1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2862    1.6670   -3.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0399    3.0185   -3.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5605    1.7722   -0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9993    1.2334    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 12 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 26 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  2  0
  7  2  1  0
 24  8  1  0
 33 27  1  0
 42 36  1  0
 42  4  1  0
 26  5  1  0
 22 13  1  0
 21 15  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  7 47  1  0
 10 48  1  0
 11 49  1  0
 14 50  1  0
 16 51  1  0
 17 52  1  0
 19 53  1  0
 20 54  1  0
 23 55  1  0
 28 56  1  0
 29 57  1  0
 31 58  1  0
 32 59  1  0
 34 60  1  0
 37 61  1  0
 39 62  1  0
 40 63  1  0
 41 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₄H₂₂O₈

Average Molecular Weight

558.5337

Monoisotopic Molecular Weight

558.13146768

IUPAC Name

1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3(8),4,6,9(21),10,12,14,16,18-nonaene-5,15-diol

Traditional Name

1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3(8),4,6,9(21),10,12,14,16,18-nonaene-5,15-diol

CAS Registry Number

87084-99-9

SMILES

CC1=CC2=C3C(=C1)C1=C(O)C=C(C=C1OC3(OC1=C2C=CC(O)=C1)C1=C(O)C=C(O)C=C1)C1=CC2=C(O1)C=C(O)C=C2

InChI Identifier

InChI=1S/C34H22O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-15,35-39H,1H3

InChI Key

SMHBZVSVLIBGGO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Beta-hydroxy ketones

Alternative Parents

Substituents

Beta-hydroxy ketone
Acyloin
Vinylogous acid
Tertiary alcohol
Alpha-hydroxy ketone
Cyclic ketone
Secondary alcohol
Enol
Organic oxide
Hydrocarbon derivative
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030109)

Cellular substructure

Membrane (HMDB: HMDB0030109)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030109)

Source

Endogenous

Endogenous (HMDB: HMDB0030109)

Plant

Plant (HMDB: HMDB0030109)

Exogenous

Food

Food (HMDB: HMDB0030109)

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	248 °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	0.039 g/L	ALOGPS
logP	5.34	ALOGPS
logP	7.54	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.3	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	132.75 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	154.1 m³·mol⁻¹	ChemAxon
Polarizability	59.56 Å³	ChemAxon
Number of Rings	8	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]+	229.333	31661259
DarkChem	[M-H]-	222.061	31661259
DeepCCS	[M+H]+	223.794	30932474
DeepCCS	[M-H]-	221.969	30932474
DeepCCS	[M-2H]-	255.211	30932474
DeepCCS	[M+Na]+	229.4	30932474
AllCCS	[M+H]+	238.0	32859911
AllCCS	[M+H-H2O]+	236.2	32859911
AllCCS	[M+NH4]+	239.7	32859911
AllCCS	[M+Na]+	240.2	32859911
AllCCS	[M-H]-	197.3	32859911
AllCCS	[M+Na-2H]-	197.1	32859911
AllCCS	[M+HCOO]-	197.1	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Albanol B,1TMS,isomer #1	CC1=CC2=C3C(=C1)C1=C(C=C(C4=CC5=CC=C(O)C=C5O4)C=C1O[Si](C)(C)C)OC3(C1=CC=C(O)C=C1O)OC1=CC(O)=CC=C12	5780.3	Semi standard non polar	33892256
Albanol B,1TMS,isomer #2	CC1=CC2=C3C(=C1)C1=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(O[Si](C)(C)C)=CC=C12	5772.4	Semi standard non polar	33892256
Albanol B,1TMS,isomer #3	CC1=CC2=C3C(=C1)C1=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(O)=CC=C12	5665.1	Semi standard non polar	33892256
Albanol B,1TMS,isomer #4	CC1=CC2=C3C(=C1)C1=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(O)=CC=C12	5766.9	Semi standard non polar	33892256
Albanol B,1TMS,isomer #5	CC1=CC2=C3C(=C1)C1=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(O)=CC=C12	5783.0	Semi standard non polar	33892256
Albanol B,2TMS,isomer #1	CC1=CC2=C3C(=C1)C1=C(C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C1O[Si](C)(C)C)OC3(C1=CC=C(O)C=C1O)OC1=CC(O)=CC=C12	5652.0	Semi standard non polar	33892256
Albanol B,2TMS,isomer #10	CC1=CC2=C3C(=C1)C1=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(O)=CC=C12	5642.9	Semi standard non polar	33892256
Albanol B,2TMS,isomer #2	CC1=CC2=C3C(=C1)C1=C(C=C(C4=CC5=CC=C(O)C=C5O4)C=C1O[Si](C)(C)C)OC3(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(O)=CC=C12	5657.7	Semi standard non polar	33892256
Albanol B,2TMS,isomer #3	CC1=CC2=C3C(=C1)C1=C(C=C(C4=CC5=CC=C(O)C=C5O4)C=C1O[Si](C)(C)C)OC3(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(O)=CC=C12	5558.0	Semi standard non polar	33892256
Albanol B,2TMS,isomer #4	CC1=CC2=C3C(=C1)C1=C(C=C(C4=CC5=CC=C(O)C=C5O4)C=C1O[Si](C)(C)C)OC3(C1=CC=C(O)C=C1O)OC1=CC(O[Si](C)(C)C)=CC=C12	5638.2	Semi standard non polar	33892256
Albanol B,2TMS,isomer #5	CC1=CC2=C3C(=C1)C1=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(O[Si](C)(C)C)=CC=C12	5630.9	Semi standard non polar	33892256
Albanol B,2TMS,isomer #6	CC1=CC2=C3C(=C1)C1=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(O[Si](C)(C)C)=CC=C12	5644.8	Semi standard non polar	33892256
Albanol B,2TMS,isomer #7	CC1=CC2=C3C(=C1)C1=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(O[Si](C)(C)C)=CC=C12	5540.8	Semi standard non polar	33892256
Albanol B,2TMS,isomer #8	CC1=CC2=C3C(=C1)C1=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(O)=CC=C12	5543.8	Semi standard non polar	33892256
Albanol B,2TMS,isomer #9	CC1=CC2=C3C(=C1)C1=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(O)=CC=C12	5563.0	Semi standard non polar	33892256
Albanol B,3TMS,isomer #1	CC1=CC2=C3C(=C1)C1=C(C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C1O[Si](C)(C)C)OC3(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(O)=CC=C12	5437.1	Semi standard non polar	33892256
Albanol B,3TMS,isomer #10	CC1=CC2=C3C(=C1)C1=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(O)=CC=C12	5377.0	Semi standard non polar	33892256
Albanol B,3TMS,isomer #2	CC1=CC2=C3C(=C1)C1=C(C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C1O[Si](C)(C)C)OC3(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(O)=CC=C12	5371.1	Semi standard non polar	33892256
Albanol B,3TMS,isomer #3	CC1=CC2=C3C(=C1)C1=C(C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C1O[Si](C)(C)C)OC3(C1=CC=C(O)C=C1O)OC1=CC(O[Si](C)(C)C)=CC=C12	5401.5	Semi standard non polar	33892256
Albanol B,3TMS,isomer #4	CC1=CC2=C3C(=C1)C1=C(C=C(C4=CC5=CC=C(O)C=C5O4)C=C1O[Si](C)(C)C)OC3(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(O)=CC=C12	5400.6	Semi standard non polar	33892256
Albanol B,3TMS,isomer #5	CC1=CC2=C3C(=C1)C1=C(C=C(C4=CC5=CC=C(O)C=C5O4)C=C1O[Si](C)(C)C)OC3(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(O[Si](C)(C)C)=CC=C12	5424.3	Semi standard non polar	33892256
Albanol B,3TMS,isomer #6	CC1=CC2=C3C(=C1)C1=C(C=C(C4=CC5=CC=C(O)C=C5O4)C=C1O[Si](C)(C)C)OC3(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(O[Si](C)(C)C)=CC=C12	5358.0	Semi standard non polar	33892256
Albanol B,3TMS,isomer #7	CC1=CC2=C3C(=C1)C1=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(O[Si](C)(C)C)=CC=C12	5394.5	Semi standard non polar	33892256
Albanol B,3TMS,isomer #8	CC1=CC2=C3C(=C1)C1=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(O[Si](C)(C)C)=CC=C12	5333.7	Semi standard non polar	33892256
Albanol B,3TMS,isomer #9	CC1=CC2=C3C(=C1)C1=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(O[Si](C)(C)C)=CC=C12	5368.1	Semi standard non polar	33892256
Albanol B,4TMS,isomer #1	CC1=CC2=C3C(=C1)C1=C(C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C1O[Si](C)(C)C)OC3(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(O)=CC=C12	5205.5	Semi standard non polar	33892256
Albanol B,4TMS,isomer #2	CC1=CC2=C3C(=C1)C1=C(C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C1O[Si](C)(C)C)OC3(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(O[Si](C)(C)C)=CC=C12	5251.4	Semi standard non polar	33892256
Albanol B,4TMS,isomer #3	CC1=CC2=C3C(=C1)C1=C(C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C1O[Si](C)(C)C)OC3(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(O[Si](C)(C)C)=CC=C12	5177.0	Semi standard non polar	33892256
Albanol B,4TMS,isomer #4	CC1=CC2=C3C(=C1)C1=C(C=C(C4=CC5=CC=C(O)C=C5O4)C=C1O[Si](C)(C)C)OC3(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(O[Si](C)(C)C)=CC=C12	5196.5	Semi standard non polar	33892256
Albanol B,4TMS,isomer #5	CC1=CC2=C3C(=C1)C1=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(O[Si](C)(C)C)=CC=C12	5208.1	Semi standard non polar	33892256
Albanol B,1TBDMS,isomer #1	CC1=CC2=C3C(=C1)C1=C(C=C(C4=CC5=CC=C(O)C=C5O4)C=C1O[Si](C)(C)C(C)(C)C)OC3(C1=CC=C(O)C=C1O)OC1=CC(O)=CC=C12	5972.7	Semi standard non polar	33892256
Albanol B,1TBDMS,isomer #2	CC1=CC2=C3C(=C1)C1=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(O[Si](C)(C)C(C)(C)C)=CC=C12	5972.9	Semi standard non polar	33892256
Albanol B,1TBDMS,isomer #3	CC1=CC2=C3C(=C1)C1=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)OC1=CC(O)=CC=C12	5894.2	Semi standard non polar	33892256
Albanol B,1TBDMS,isomer #4	CC1=CC2=C3C(=C1)C1=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C1OC3(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)OC1=CC(O)=CC=C12	5983.1	Semi standard non polar	33892256
Albanol B,1TBDMS,isomer #5	CC1=CC2=C3C(=C1)C1=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(O)=CC=C12	5977.8	Semi standard non polar	33892256
Albanol B,2TBDMS,isomer #1	CC1=CC2=C3C(=C1)C1=C(C=C(C4=CC5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C1O[Si](C)(C)C(C)(C)C)OC3(C1=CC=C(O)C=C1O)OC1=CC(O)=CC=C12	6061.4	Semi standard non polar	33892256
Albanol B,2TBDMS,isomer #10	CC1=CC2=C3C(=C1)C1=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C1OC3(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)OC1=CC(O)=CC=C12	6090.2	Semi standard non polar	33892256
Albanol B,2TBDMS,isomer #2	CC1=CC2=C3C(=C1)C1=C(C=C(C4=CC5=CC=C(O)C=C5O4)C=C1O[Si](C)(C)C(C)(C)C)OC3(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)OC1=CC(O)=CC=C12	6087.2	Semi standard non polar	33892256
Albanol B,2TBDMS,isomer #3	CC1=CC2=C3C(=C1)C1=C(C=C(C4=CC5=CC=C(O)C=C5O4)C=C1O[Si](C)(C)C(C)(C)C)OC3(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)OC1=CC(O)=CC=C12	5997.7	Semi standard non polar	33892256
Albanol B,2TBDMS,isomer #4	CC1=CC2=C3C(=C1)C1=C(C=C(C4=CC5=CC=C(O)C=C5O4)C=C1O[Si](C)(C)C(C)(C)C)OC3(C1=CC=C(O)C=C1O)OC1=CC(O[Si](C)(C)C(C)(C)C)=CC=C12	6060.5	Semi standard non polar	33892256
Albanol B,2TBDMS,isomer #5	CC1=CC2=C3C(=C1)C1=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(O[Si](C)(C)C(C)(C)C)=CC=C12	6066.3	Semi standard non polar	33892256
Albanol B,2TBDMS,isomer #6	CC1=CC2=C3C(=C1)C1=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C1OC3(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)OC1=CC(O[Si](C)(C)C(C)(C)C)=CC=C12	6092.5	Semi standard non polar	33892256
Albanol B,2TBDMS,isomer #7	CC1=CC2=C3C(=C1)C1=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)OC1=CC(O[Si](C)(C)C(C)(C)C)=CC=C12	6002.4	Semi standard non polar	33892256
Albanol B,2TBDMS,isomer #8	CC1=CC2=C3C(=C1)C1=C(O)C=C(C4=CC5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)OC1=CC(O)=CC=C12	6003.9	Semi standard non polar	33892256
Albanol B,2TBDMS,isomer #9	CC1=CC2=C3C(=C1)C1=C(O)C=C(C4=CC5=CC=C(O)C=C5O4)C=C1OC3(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)OC1=CC(O)=CC=C12	6031.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Albanol B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4j-0300690000-e9915d334e923ae02dad	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanol B GC-MS (1 TMS) - 70eV, Positive	splash10-0ab9-3701169000-9efb61a62b5d0503e1e8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanol B GC-MS ("Albanol B,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanol B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanol B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanol B GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanol B GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanol B GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanol B GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanol B GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanol B GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanol B GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanol B GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanol B GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanol B GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanol B GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanol B GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanol B GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanol B GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanol B GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanol B GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanol B GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanol B GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanol B GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanol B GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-15	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 - Albanol B 10V, Positive-QTOF	splash10-0a4i-0000090000-1ca3d19c271ccc321436	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanol B 20V, Positive-QTOF	splash10-0a4i-0000090000-6c3f8250905a69c67bfa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanol B 40V, Positive-QTOF	splash10-052b-1100910000-8d25520cf674a7832579	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanol B 10V, Negative-QTOF	splash10-0a4i-0100090000-bb21b3ebea517c0e1c47	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanol B 20V, Negative-QTOF	splash10-0a4i-0100090000-ddcffe8ee4b20d44afb6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanol B 40V, Negative-QTOF	splash10-0a4r-6500890000-dd959e7f0fa0c8d135c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanol B 10V, Negative-QTOF	splash10-0a4i-0000090000-e2ed0e679e71aa71d413	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanol B 20V, Negative-QTOF	splash10-0a4i-0000190000-8e61ef8ccfeb5df73f79	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanol B 40V, Negative-QTOF	splash10-0a4i-1000090000-95c53a4cd11488ddcd34	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanol B 10V, Positive-QTOF	splash10-0a4i-0000090000-7050deadc54727ee8f27	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanol B 20V, Positive-QTOF	splash10-0a4i-0000190000-1bec548ec28dfc737741	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanol B 40V, Positive-QTOF	splash10-052g-0000490000-0c450b944c63e126feb4	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001906

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Albanol B (HMDB0030109)

MOL for HMDB0030109 (Albanol B)

3D MOL for HMDB0030109 (Albanol B)

3D SDF for HMDB0030109 (Albanol B)

3D-SDF for HMDB0030109 (Albanol B)

PDB for HMDB0030109 (Albanol B)

3D PDB for HMDB0030109 (Albanol B)

SMILES for HMDB0030109 (Albanol B)

INCHI for HMDB0030109 (Albanol B)

Structure for HMDB0030109 (Albanol B)

3D Structure for HMDB0030109 (Albanol B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra