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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-28 18:31:40 UTC

Update Date

2021-09-26 22:47:35 UTC

HMDB ID

HMDB0242227

Secondary Accession Numbers

None

Metabolite Identification

Common Name

((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonate

Description

((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonate belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Based on a literature review very few articles have been published on ((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonate. This compound has been identified in human blood as reported by (PMID: 31557052 ). ((2r,3s,4s,5r,6s)-6-(2-(3-(benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2h-pyran-2-yl)methyl methyl carbonate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically ((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652308282120412D          

 37 40  0  0  0  0            999 V2000
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  4 37  1  0  0  0  0
M  END

HMDB0242227
     RDKit          3D
((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylpheno...
 65 68  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652308282120412D          

 37 40  0  0  0  0            999 V2000
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 21  1  0  0  0  0
 11 22  1  0  0  0  0
 10 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
  4 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242227

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)OCC1OC(OC2=CC(C)=CC(O)=C2C(=O)CCC2=CC3=C(OC=C3)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O11/c1-13-9-17(28)21(16(27)5-3-14-4-6-18-15(11-14)7-8-34-18)19(10-13)36-25-24(31)23(30)22(29)20(37-25)12-35-26(32)33-2/h4,6-11,20,22-25,28-31H,3,5,12H2,1-2H3

> <INCHI_KEY>
BXNCIERBDJYIQT-UHFFFAOYSA-N

> <FORMULA>
C26H28O11

> <MOLECULAR_WEIGHT>
516.499

> <EXACT_MASS>
516.163161722

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
51.662609416370074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy}-3,4,5-trihydroxyoxan-2-yl)methyl methyl carbonate

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
3.3175644189999995

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.202087403249852

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.25283473307088

> <JCHEM_PKA_STRONGEST_BASIC>
-2.898836753655375

> <JCHEM_POLAR_SURFACE_AREA>
165.12000000000003

> <JCHEM_REFRACTIVITY>
126.54729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy}-3,4,5-trihydroxyoxan-2-yl)methyl methyl carbonate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242227
     RDKit          3D
((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylpheno...
 65 68  0  0  0  0  0  0  0  0999 V2000
   -4.0543    3.1395   -4.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3863    1.7930   -3.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6805    1.5041   -2.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6425    2.4357   -1.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0073    0.2407   -1.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3063   -0.0901   -0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098    0.1912    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918   -0.5401   -0.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4242   -1.4379    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -1.2301    0.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284   -2.0999    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4094   -3.3786   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738   -4.2149   -0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259   -5.5763   -1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403   -3.7529   -0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217   -2.4369   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5214   -2.1064   -0.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130   -1.6122   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318   -0.2792    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974    0.3970    0.8515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827    0.4688    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    1.1678   -0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857    1.8738   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141    1.2871   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8016    1.9492   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7710    3.2465    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7074    4.1083    0.4802 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1663    5.2348    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7905    5.1118    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5330    3.8281    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3584    3.1682    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7252   -1.4034    2.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   -2.5985    2.7557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2552   -1.3394    2.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8424   -2.3759    1.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6169    0.0087    1.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9970    0.1435    1.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7564    3.8514   -3.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527    3.3294   -3.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0315    3.2569   -5.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6384   -1.1241   -0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1779    0.5468   -0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8427    1.2668    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063   -2.4477    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495   -3.7270   -0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697   -5.7033   -2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -6.3608   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8304   -5.8481   -0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821   -4.3512   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152   -1.4294   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5015   -0.0620    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294    1.3652    1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654    1.9678   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684    0.5153   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7070    0.2819   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7653    1.4909   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6540    6.1242    1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0307    5.8197    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855    3.6236    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3217   -0.5099    2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2034   -2.4541    3.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5222   -1.4493    3.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2905   -3.1983    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1767    0.7641    2.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3941   -0.3640    2.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  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
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
  9 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36  7  1  0
 18 11  1  0
 31 23  1  0
 30 26  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  9 44  1  0
 12 45  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 17 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 24 55  1  0
 25 56  1  0
 28 57  1  0
 29 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
 35 63  1  0
 36 64  1  0
 37 65  1  0
M  END

HEADER    PROTEIN                                 28-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-AUG-21         0                                  
HETATM    1  C   UNK     0       3.864  -7.167   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.864  -5.627   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.530  -4.857   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.530  -3.317   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.864  -2.547   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.198  -3.317   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.198  -4.857   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.531  -2.547   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.865  -3.317   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.199  -2.547   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.533  -3.317   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.533  -4.857   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.199  -5.627   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.865  -4.857   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.199  -7.167   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.533  -7.937   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.533  -9.477   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.199 -10.247   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      11.866 -10.247   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.866 -11.787   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.866  -5.627   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      11.866  -2.547   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.199  -1.007   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.864  -1.007   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.530  -0.237   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.198  -0.237   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.197  -2.547   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   37                                                  
CONECT    5    4    6   24                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   23                                                  
CONECT   11   10   12   22                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19                                                            
CONECT   21   12                                                            
CONECT   22   11                                                            
CONECT   23   10                                                            
CONECT   24    5   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   31   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   30                                                       
CONECT   37    4                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0242227
HETATM    1  C1  UNL     1      -4.054   3.139  -4.056  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.386   1.793  -3.683  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.680   1.504  -2.352  1.00  0.00           C  
HETATM    4  O2  UNL     1      -4.642   2.436  -1.537  1.00  0.00           O  
HETATM    5  O3  UNL     1      -5.007   0.241  -1.913  1.00  0.00           O  
HETATM    6  C3  UNL     1      -5.306  -0.090  -0.582  1.00  0.00           C  
HETATM    7  C4  UNL     1      -4.110   0.191   0.340  1.00  0.00           C  
HETATM    8  O4  UNL     1      -3.092  -0.540  -0.091  1.00  0.00           O  
HETATM    9  C5  UNL     1      -2.424  -1.438   0.669  1.00  0.00           C  
HETATM   10  O5  UNL     1      -1.066  -1.230   0.514  1.00  0.00           O  
HETATM   11  C6  UNL     1      -0.128  -2.100   0.038  1.00  0.00           C  
HETATM   12  C7  UNL     1      -0.409  -3.379  -0.373  1.00  0.00           C  
HETATM   13  C8  UNL     1       0.574  -4.215  -0.845  1.00  0.00           C  
HETATM   14  C9  UNL     1       0.226  -5.576  -1.274  1.00  0.00           C  
HETATM   15  C10 UNL     1       1.840  -3.753  -0.899  1.00  0.00           C  
HETATM   16  C11 UNL     1       2.222  -2.437  -0.493  1.00  0.00           C  
HETATM   17  O6  UNL     1       3.521  -2.106  -0.605  1.00  0.00           O  
HETATM   18  C12 UNL     1       1.213  -1.612  -0.020  1.00  0.00           C  
HETATM   19  C13 UNL     1       1.432  -0.279   0.451  1.00  0.00           C  
HETATM   20  O7  UNL     1       0.397   0.397   0.852  1.00  0.00           O  
HETATM   21  C14 UNL     1       2.683   0.469   0.557  1.00  0.00           C  
HETATM   22  C15 UNL     1       3.112   1.168  -0.711  1.00  0.00           C  
HETATM   23  C16 UNL     1       4.386   1.874  -0.421  1.00  0.00           C  
HETATM   24  C17 UNL     1       5.614   1.287  -0.603  1.00  0.00           C  
HETATM   25  C18 UNL     1       6.802   1.949  -0.331  1.00  0.00           C  
HETATM   26  C19 UNL     1       6.771   3.247   0.142  1.00  0.00           C  
HETATM   27  O8  UNL     1       7.707   4.108   0.480  1.00  0.00           O  
HETATM   28  C20 UNL     1       7.166   5.235   0.877  1.00  0.00           C  
HETATM   29  C21 UNL     1       5.791   5.112   0.796  1.00  0.00           C  
HETATM   30  C22 UNL     1       5.533   3.828   0.321  1.00  0.00           C  
HETATM   31  C23 UNL     1       4.358   3.168   0.050  1.00  0.00           C  
HETATM   32  C24 UNL     1      -2.725  -1.403   2.143  1.00  0.00           C  
HETATM   33  O9  UNL     1      -2.350  -2.599   2.756  1.00  0.00           O  
HETATM   34  C25 UNL     1      -4.255  -1.339   2.258  1.00  0.00           C  
HETATM   35  O10 UNL     1      -4.842  -2.376   1.555  1.00  0.00           O  
HETATM   36  C26 UNL     1      -4.617   0.009   1.738  1.00  0.00           C  
HETATM   37  O11 UNL     1      -5.997   0.144   1.811  1.00  0.00           O  
HETATM   38  H1  UNL     1      -4.756   3.851  -3.554  1.00  0.00           H  
HETATM   39  H2  UNL     1      -3.053   3.329  -3.603  1.00  0.00           H  
HETATM   40  H3  UNL     1      -4.031   3.257  -5.138  1.00  0.00           H  
HETATM   41  H4  UNL     1      -5.638  -1.124  -0.468  1.00  0.00           H  
HETATM   42  H5  UNL     1      -6.178   0.547  -0.272  1.00  0.00           H  
HETATM   43  H6  UNL     1      -3.843   1.267   0.260  1.00  0.00           H  
HETATM   44  H7  UNL     1      -2.706  -2.448   0.326  1.00  0.00           H  
HETATM   45  H8  UNL     1      -1.449  -3.727  -0.317  1.00  0.00           H  
HETATM   46  H9  UNL     1       0.270  -5.703  -2.379  1.00  0.00           H  
HETATM   47  H10 UNL     1       0.866  -6.361  -0.804  1.00  0.00           H  
HETATM   48  H11 UNL     1      -0.830  -5.848  -0.998  1.00  0.00           H  
HETATM   49  H12 UNL     1       2.682  -4.351  -1.261  1.00  0.00           H  
HETATM   50  H13 UNL     1       4.115  -1.429  -0.477  1.00  0.00           H  
HETATM   51  H14 UNL     1       3.501  -0.062   1.020  1.00  0.00           H  
HETATM   52  H15 UNL     1       2.529   1.365   1.288  1.00  0.00           H  
HETATM   53  H16 UNL     1       2.365   1.968  -0.982  1.00  0.00           H  
HETATM   54  H17 UNL     1       3.268   0.515  -1.568  1.00  0.00           H  
HETATM   55  H18 UNL     1       5.707   0.282  -0.969  1.00  0.00           H  
HETATM   56  H19 UNL     1       7.765   1.491  -0.472  1.00  0.00           H  
HETATM   57  H20 UNL     1       7.654   6.124   1.213  1.00  0.00           H  
HETATM   58  H21 UNL     1       5.031   5.820   1.034  1.00  0.00           H  
HETATM   59  H22 UNL     1       3.386   3.624   0.190  1.00  0.00           H  
HETATM   60  H23 UNL     1      -2.322  -0.510   2.644  1.00  0.00           H  
HETATM   61  H24 UNL     1      -2.203  -2.454   3.732  1.00  0.00           H  
HETATM   62  H25 UNL     1      -4.522  -1.449   3.336  1.00  0.00           H  
HETATM   63  H26 UNL     1      -4.291  -3.198   1.742  1.00  0.00           H  
HETATM   64  H27 UNL     1      -4.177   0.764   2.417  1.00  0.00           H  
HETATM   65  H28 UNL     1      -6.394  -0.364   2.578  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   41   42
CONECT    7    8   36   43
CONECT    8    9
CONECT    9   10   32   44
CONECT   10   11
CONECT   11   12   12   18
CONECT   12   13   45
CONECT   13   14   15   15
CONECT   14   46   47   48
CONECT   15   16   49
CONECT   16   17   18   18
CONECT   17   50
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   51   52
CONECT   22   23   53   54
CONECT   23   24   24   31
CONECT   24   25   55
CONECT   25   26   26   56
CONECT   26   27   30
CONECT   27   28
CONECT   28   29   29   57
CONECT   29   30   58
CONECT   30   31   31
CONECT   31   59
CONECT   32   33   34   60
CONECT   33   61
CONECT   34   35   36   62
CONECT   35   63
CONECT   36   37   64
CONECT   37   65
END

HMDB0242227
     RDKit          3D
((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylpheno...
 65 68  0  0  0  0  0  0  0  0999 V2000
   -4.0543    3.1395   -4.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3863    1.7930   -3.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6805    1.5041   -2.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6425    2.4357   -1.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0073    0.2407   -1.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3063   -0.0901   -0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098    0.1912    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918   -0.5401   -0.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4242   -1.4379    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -1.2301    0.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284   -2.0999    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4094   -3.3786   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738   -4.2149   -0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259   -5.5763   -1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403   -3.7529   -0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217   -2.4369   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5214   -2.1064   -0.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130   -1.6122   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318   -0.2792    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974    0.3970    0.8515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827    0.4688    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    1.1678   -0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857    1.8738   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141    1.2871   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8016    1.9492   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7710    3.2465    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7074    4.1083    0.4802 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1663    5.2348    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7905    5.1118    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5330    3.8281    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3584    3.1682    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7252   -1.4034    2.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   -2.5985    2.7557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2552   -1.3394    2.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8424   -2.3759    1.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6169    0.0087    1.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9970    0.1435    1.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7564    3.8514   -3.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527    3.3294   -3.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0315    3.2569   -5.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6384   -1.1241   -0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1779    0.5468   -0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8427    1.2668    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063   -2.4477    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495   -3.7270   -0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697   -5.7033   -2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -6.3608   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8304   -5.8481   -0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821   -4.3512   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152   -1.4294   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5015   -0.0620    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294    1.3652    1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654    1.9678   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684    0.5153   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7070    0.2819   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7653    1.4909   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6540    6.1242    1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0307    5.8197    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855    3.6236    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3217   -0.5099    2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2034   -2.4541    3.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5222   -1.4493    3.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2905   -3.1983    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1767    0.7641    2.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3941   -0.3640    2.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  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
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
  9 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36  7  1  0
 18 11  1  0
 31 23  1  0
 30 26  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  9 44  1  0
 12 45  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 17 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 24 55  1  0
 25 56  1  0
 28 57  1  0
 29 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
 35 63  1  0
 36 64  1  0
 37 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonic acid	Generator
(6-{2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy}-3,4,5-trihydroxyoxan-2-yl)methyl methyl carbonic acid	HMDB

Chemical Formula

C₂₆H₂₈O₁₁

Average Molecular Weight

516.499

Monoisotopic Molecular Weight

516.163161722

IUPAC Name

(6-{2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy}-3,4,5-trihydroxyoxan-2-yl)methyl methyl carbonate

Traditional Name

(6-{2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy}-3,4,5-trihydroxyoxan-2-yl)methyl methyl carbonate

CAS Registry Number

Not Available

SMILES

COC(=O)OCC1OC(OC2=CC(C)=CC(O)=C2C(=O)CCC2=CC3=C(OC=C3)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C26H28O11/c1-13-9-17(28)21(16(27)5-3-14-4-6-18-15(11-14)7-8-34-18)19(10-13)36-25-24(31)23(30)22(29)20(37-25)12-35-26(32)33-2/h4,6-11,20,22-25,28-31H,3,5,12H2,1-2H3

InChI Key

BXNCIERBDJYIQT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid o-glycoside
2'-hydroxy-dihydrochalcone
Phenolic glycoside
Alkyl-phenylketone
Butyrophenone
Glycosyl compound
O-glycosyl compound
Benzofuran
Phenylketone
Phenoxy compound
Benzoyl
M-cresol
Phenol ether
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Toluene
Benzenoid
Oxane
Monocyclic benzene moiety
Carbonic acid diester
Monosaccharide
Vinylogous acid
Heteroaromatic compound
Furan
Secondary alcohol
Carbonic acid derivative
Ketone
Polyol
Organoheterocyclic compound
Acetal
Oxacycle
Organic oxygen compound
Alcohol
Organooxygen compound
Aldehyde
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	1.97	ALOGPS
logP	3.32	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.25	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	165.12 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	126.55 m³·mol⁻¹	ChemAxon
Polarizability	51.66 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	208.308	30932474
DeepCCS	[M-H]-	205.913	30932474
DeepCCS	[M-2H]-	238.797	30932474
DeepCCS	[M+Na]+	214.221	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	7.49 minutes	32390414
Predicted by Siyang on May 30, 2022	14.1656 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.33 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2830.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	215.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	207.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	184.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	152.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	599.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	695.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	92.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1175.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	620.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1755.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	391.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	463.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	253.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	77.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	15.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonate	COC(=O)OCC1OC(OC2=CC(C)=CC(O)=C2C(=O)CCC2=CC3=C(OC=C3)C=C2)C(O)C(O)C1O	4970.4	Standard polar	33892256
((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonate	COC(=O)OCC1OC(OC2=CC(C)=CC(O)=C2C(=O)CCC2=CC3=C(OC=C3)C=C2)C(O)C(O)C1O	3881.7	Standard non polar	33892256
((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonate	COC(=O)OCC1OC(OC2=CC(C)=CC(O)=C2C(=O)CCC2=CC3=C(OC=C3)C=C2)C(O)C(O)C1O	4273.4	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonate 10V, Positive-QTOF	splash10-0002-0590130000-e21102404af65f33fda6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonate 20V, Positive-QTOF	splash10-0002-0940200000-1dc3cd711f28695fcdad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonate 40V, Positive-QTOF	splash10-0002-2920000000-3db41eea63b5da19f7e3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonate 10V, Negative-QTOF	splash10-0095-3680920000-b264610beeb2ab92c082	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonate 20V, Negative-QTOF	splash10-004i-5960200000-1b1918b70f6d2ad4df6c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonate 40V, Negative-QTOF	splash10-0007-2900000000-b348b164a6eb5f541f39	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

Chemspider ID

11388701

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22390119

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for ((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonate (HMDB0242227)

MOL for HMDB0242227 (((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonate)

3D MOL for HMDB0242227 (((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonate)

3D SDF for HMDB0242227 (((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonate)

3D-SDF for HMDB0242227 (((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonate)

PDB for HMDB0242227 (((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonate)

3D PDB for HMDB0242227 (((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonate)

SMILES for HMDB0242227 (((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonate)

INCHI for HMDB0242227 (((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonate)

Structure for HMDB0242227 (((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonate)

3D Structure for HMDB0242227 (((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra