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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:45:23 UTC

Update Date

2021-09-26 23:06:29 UTC

HMDB ID

HMDB0253342

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside

Description

5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Based on a literature review very few articles have been published on 5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4h-chromen-3-yl 6-deoxy-alpha-l-mannopyranoside is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside 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


  Mrv1652309112113452D          

 37 40  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 34  1  0  0  0  0
  5 35  1  0  0  0  0
  4 36  1  0  0  0  0
  3 37  1  0  0  0  0
M  END

HMDB0253342
     RDKit          3D
5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-d...
 69 72  0  0  0  0  0  0  0  0999 V2000
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 37 69  1  0
M  END


  Mrv1652309112113452D          

 37 40  0  0  0  0            999 V2000
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  9 10  2  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 18 25  1  0  0  0  0
 16 26  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
  5 35  1  0  0  0  0
  4 36  1  0  0  0  0
  3 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253342

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=C(OC2OC(C)C(O)C(O)C2O)C(=O)C2=C(O1)C(CCC(C)C)=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O10/c1-12(2)5-10-16-17(28)11-18(29)19-21(31)26(37-27-23(33)22(32)20(30)13(3)35-27)24(36-25(16)19)14-6-8-15(34-4)9-7-14/h6-9,11-13,20,22-23,27-30,32-33H,5,10H2,1-4H3

> <INCHI_KEY>
PFVZUXQCELCLBL-UHFFFAOYSA-N

> <FORMULA>
C27H32O10

> <MOLECULAR_WEIGHT>
516.543

> <EXACT_MASS>
516.19954723

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
53.43723183491821

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.4856805289999997

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.356637555356698

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.705658465311316

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612200408172593

> <JCHEM_POLAR_SURFACE_AREA>
155.14000000000001

> <JCHEM_REFRACTIVITY>
133.62600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253342
     RDKit          3D
5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-d...
 69 72  0  0  0  0  0  0  0  0999 V2000
   -1.3210    5.0132   -4.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666    4.6915   -3.7845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151    3.7883   -2.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755    3.1517   -2.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    2.2576   -1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481    1.9637   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1582    1.0193    0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3807    0.7324    0.9530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609   -0.0612    1.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9589   -0.3044    2.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0791    0.2675    1.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6960   -0.5080    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8938   -0.9713   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -1.9059   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7836   -1.6782   -1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2218   -1.1510    3.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5093   -1.4274    3.8853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839   -1.7556    4.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561   -1.5184    3.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1016   -2.1768    4.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6010   -0.6872    2.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939   -0.4570    2.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067   -0.9793    2.7554 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746    0.4213    1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1939    0.6246    0.7291 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294   -0.2936   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -1.1110    0.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9178   -1.1899    0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5493   -2.2119    1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9837   -1.8279   -1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463   -3.0189   -0.9260 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3307   -0.8615   -1.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230   -1.6064   -2.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065    0.2683   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4577    1.3081   -0.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804    2.5983   -1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608    3.5210   -2.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281    5.1348   -3.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799    5.8810   -5.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208    4.1458   -5.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200    3.3601   -2.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351    1.7835   -1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8989    0.6371    2.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6942    1.2326    1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5043    0.1733    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556   -1.3543    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5277   -0.0660   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153   -2.8202   -0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686   -2.3468    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -1.4550   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821   -1.7372   -2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0324   -2.6937   -1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7439   -1.1060   -1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2752   -0.9859    3.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826   -2.4201    4.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480   -2.2186    4.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436   -0.9803   -0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4980   -0.2708    0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0926   -3.2099    1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6289   -2.3183    1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4375   -1.8899    2.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0381   -2.0640   -1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709   -2.9512   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884   -0.4213   -2.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557   -2.1903   -2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916    0.6634   -2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265    2.1017   -1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095    2.4338   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638    4.0284   -2.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 10 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  6 36  1  0
 36 37  2  0
 37  3  1  0
 24  7  2  0
 34 26  1  0
 21  9  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  5 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 15 53  1  0
 17 54  1  0
 18 55  1  0
 20 56  1  0
 26 57  1  0
 28 58  1  0
 29 59  1  0
 29 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   37                                                  
CONECT    4    3    5   36                                                  
CONECT    5    4    6   35                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   27                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16   13   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   12   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   18                                                            
CONECT   26   16                                                            
CONECT   27   10   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   30   34                                                       
CONECT   34   33                                                            
CONECT   35    5                                                            
CONECT   36    4                                                            
CONECT   37    3                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0253342
HETATM    1  C1  UNL     1      -1.321   5.013  -4.498  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.167   4.692  -3.785  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.115   3.788  -2.737  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.276   3.152  -2.359  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.208   2.258  -1.319  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.048   1.964  -0.637  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.158   1.019   0.500  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.381   0.732   0.953  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.661  -0.061   1.940  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.959  -0.304   2.357  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.079   0.268   1.626  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.696  -0.508   0.537  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.894  -0.971  -0.608  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.771  -1.906  -0.322  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.784  -1.678  -1.657  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.222  -1.151   3.425  1.00  0.00           C  
HETATM   17  O3  UNL     1      -4.509  -1.427   3.885  1.00  0.00           O  
HETATM   18  C15 UNL     1      -2.184  -1.756   4.073  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.856  -1.518   3.655  1.00  0.00           C  
HETATM   20  O4  UNL     1       0.102  -2.177   4.375  1.00  0.00           O  
HETATM   21  C17 UNL     1      -0.601  -0.687   2.607  1.00  0.00           C  
HETATM   22  C18 UNL     1       0.694  -0.457   2.211  1.00  0.00           C  
HETATM   23  O5  UNL     1       1.707  -0.979   2.755  1.00  0.00           O  
HETATM   24  C19 UNL     1       0.875   0.421   1.127  1.00  0.00           C  
HETATM   25  O6  UNL     1       2.194   0.625   0.729  1.00  0.00           O  
HETATM   26  C20 UNL     1       2.829  -0.294  -0.155  1.00  0.00           C  
HETATM   27  O7  UNL     1       3.595  -1.111   0.699  1.00  0.00           O  
HETATM   28  C21 UNL     1       4.918  -1.190   0.357  1.00  0.00           C  
HETATM   29  C22 UNL     1       5.549  -2.212   1.311  1.00  0.00           C  
HETATM   30  C23 UNL     1       4.984  -1.828  -1.019  1.00  0.00           C  
HETATM   31  O8  UNL     1       4.246  -3.019  -0.926  1.00  0.00           O  
HETATM   32  C24 UNL     1       4.331  -0.861  -1.978  1.00  0.00           C  
HETATM   33  O9  UNL     1       3.423  -1.606  -2.753  1.00  0.00           O  
HETATM   34  C25 UNL     1       3.606   0.268  -1.267  1.00  0.00           C  
HETATM   35  O10 UNL     1       4.458   1.308  -0.947  1.00  0.00           O  
HETATM   36  C26 UNL     1       1.080   2.598  -1.020  1.00  0.00           C  
HETATM   37  C27 UNL     1       1.061   3.521  -2.079  1.00  0.00           C  
HETATM   38  H1  UNL     1      -2.228   5.135  -3.902  1.00  0.00           H  
HETATM   39  H2  UNL     1      -1.080   5.881  -5.150  1.00  0.00           H  
HETATM   40  H3  UNL     1      -1.521   4.146  -5.192  1.00  0.00           H  
HETATM   41  H4  UNL     1      -2.220   3.360  -2.880  1.00  0.00           H  
HETATM   42  H5  UNL     1      -2.135   1.783  -1.043  1.00  0.00           H  
HETATM   43  H6  UNL     1      -4.899   0.637   2.292  1.00  0.00           H  
HETATM   44  H7  UNL     1      -3.694   1.233   1.140  1.00  0.00           H  
HETATM   45  H8  UNL     1      -5.504   0.173   0.092  1.00  0.00           H  
HETATM   46  H9  UNL     1      -5.356  -1.354   0.945  1.00  0.00           H  
HETATM   47  H10 UNL     1      -3.528  -0.066  -1.177  1.00  0.00           H  
HETATM   48  H11 UNL     1      -2.815  -2.820  -0.998  1.00  0.00           H  
HETATM   49  H12 UNL     1      -2.769  -2.347   0.692  1.00  0.00           H  
HETATM   50  H13 UNL     1      -1.791  -1.455  -0.568  1.00  0.00           H  
HETATM   51  H14 UNL     1      -4.282  -1.737  -2.627  1.00  0.00           H  
HETATM   52  H15 UNL     1      -5.032  -2.694  -1.313  1.00  0.00           H  
HETATM   53  H16 UNL     1      -5.744  -1.106  -1.725  1.00  0.00           H  
HETATM   54  H17 UNL     1      -5.275  -0.986   3.405  1.00  0.00           H  
HETATM   55  H18 UNL     1      -2.383  -2.420   4.911  1.00  0.00           H  
HETATM   56  H19 UNL     1       1.048  -2.219   4.337  1.00  0.00           H  
HETATM   57  H20 UNL     1       2.044  -0.980  -0.544  1.00  0.00           H  
HETATM   58  H21 UNL     1       5.498  -0.271   0.404  1.00  0.00           H  
HETATM   59  H22 UNL     1       5.093  -3.210   1.145  1.00  0.00           H  
HETATM   60  H23 UNL     1       6.629  -2.318   1.015  1.00  0.00           H  
HETATM   61  H24 UNL     1       5.437  -1.890   2.356  1.00  0.00           H  
HETATM   62  H25 UNL     1       6.038  -2.064  -1.290  1.00  0.00           H  
HETATM   63  H26 UNL     1       3.571  -2.951  -0.186  1.00  0.00           H  
HETATM   64  H27 UNL     1       5.088  -0.421  -2.645  1.00  0.00           H  
HETATM   65  H28 UNL     1       2.856  -2.190  -2.193  1.00  0.00           H  
HETATM   66  H29 UNL     1       2.892   0.663  -2.047  1.00  0.00           H  
HETATM   67  H30 UNL     1       4.326   2.102  -1.541  1.00  0.00           H  
HETATM   68  H31 UNL     1       2.009   2.434  -0.497  1.00  0.00           H  
HETATM   69  H32 UNL     1       1.964   4.028  -2.387  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4   37
CONECT    4    5   41
CONECT    5    6    6   42
CONECT    6    7   36
CONECT    7    8   24   24
CONECT    8    9
CONECT    9   10   10   21
CONECT   10   11   16
CONECT   11   12   43   44
CONECT   12   13   45   46
CONECT   13   14   15   47
CONECT   14   48   49   50
CONECT   15   51   52   53
CONECT   16   17   18   18
CONECT   17   54
CONECT   18   19   55
CONECT   19   20   21   21
CONECT   20   56
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26
CONECT   26   27   34   57
CONECT   27   28
CONECT   28   29   30   58
CONECT   29   59   60   61
CONECT   30   31   32   62
CONECT   31   63
CONECT   32   33   34   64
CONECT   33   65
CONECT   34   35   66
CONECT   35   67
CONECT   36   37   37   68
CONECT   37   69
END

HMDB0253342
     RDKit          3D
5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-d...
 69 72  0  0  0  0  0  0  0  0999 V2000
   -1.3210    5.0132   -4.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666    4.6915   -3.7845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151    3.7883   -2.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755    3.1517   -2.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    2.2576   -1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481    1.9637   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1582    1.0193    0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3807    0.7324    0.9530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609   -0.0612    1.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9589   -0.3044    2.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0791    0.2675    1.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6960   -0.5080    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8938   -0.9713   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -1.9059   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7836   -1.6782   -1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2218   -1.1510    3.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5093   -1.4274    3.8853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839   -1.7556    4.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561   -1.5184    3.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1016   -2.1768    4.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6010   -0.6872    2.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939   -0.4570    2.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067   -0.9793    2.7554 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746    0.4213    1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1939    0.6246    0.7291 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294   -0.2936   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -1.1110    0.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9178   -1.1899    0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5493   -2.2119    1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9837   -1.8279   -1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463   -3.0189   -0.9260 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3307   -0.8615   -1.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230   -1.6064   -2.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065    0.2683   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4577    1.3081   -0.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804    2.5983   -1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608    3.5210   -2.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281    5.1348   -3.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799    5.8810   -5.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208    4.1458   -5.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200    3.3601   -2.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351    1.7835   -1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8989    0.6371    2.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6942    1.2326    1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5043    0.1733    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556   -1.3543    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5277   -0.0660   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153   -2.8202   -0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686   -2.3468    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -1.4550   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821   -1.7372   -2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0324   -2.6937   -1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7439   -1.1060   -1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2752   -0.9859    3.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826   -2.4201    4.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480   -2.2186    4.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436   -0.9803   -0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4980   -0.2708    0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0926   -3.2099    1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6289   -2.3183    1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4375   -1.8899    2.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0381   -2.0640   -1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709   -2.9512   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884   -0.4213   -2.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557   -2.1903   -2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916    0.6634   -2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265    2.1017   -1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095    2.4338   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638    4.0284   -2.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
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  6 36  1  0
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 24  7  2  0
 34 26  1  0
 21  9  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  5 42  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-yl 6-deoxy-a-L-mannopyranoside	Generator
5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-yl 6-deoxy-α-L-mannopyranoside	Generator

Chemical Formula

C₂₇H₃₂O₁₀

Average Molecular Weight

516.543

Monoisotopic Molecular Weight

516.19954723

IUPAC Name

5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=C(OC2OC(C)C(O)C(O)C2O)C(=O)C2=C(O1)C(CCC(C)C)=C(O)C=C2O

InChI Identifier

InChI=1S/C27H32O10/c1-12(2)5-10-16-17(28)11-18(29)19-21(31)26(37-27-23(33)22(32)20(30)13(3)35-27)24(36-25(16)19)14-6-8-15(34-4)9-7-14/h6-9,11-13,20,22-23,27-30,32-33H,5,10H2,1-4H3

InChI Key

PFVZUXQCELCLBL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

8-prenylated flavone
Flavonoid-3-o-glycoside
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Benzopyran
Anisole
Phenol ether
Methoxybenzene
Phenoxy compound
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Monosaccharide
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Ether
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
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)

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	3.19	ALOGPS
logP	3.49	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	6.71	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	133.63 m³·mol⁻¹	ChemAxon
Polarizability	53.44 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]+	213.35	30932474
DeepCCS	[M-H]-	210.955	30932474
DeepCCS	[M-2H]-	243.838	30932474
DeepCCS	[M+Na]+	219.263	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside	COC1=CC=C(C=C1)C1=C(OC2OC(C)C(O)C(O)C2O)C(=O)C2=C(O1)C(CCC(C)C)=C(O)C=C2O	5343.8	Standard polar	33892256
5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside	COC1=CC=C(C=C1)C1=C(OC2OC(C)C(O)C(O)C2O)C(=O)C2=C(O1)C(CCC(C)C)=C(O)C=C2O	4246.8	Standard non polar	33892256
5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside	COC1=CC=C(C=C1)C1=C(OC2OC(C)C(O)C(O)C2O)C(=O)C2=C(O1)C(CCC(C)C)=C(O)C=C2O	4470.5	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 - 5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside GC-MS (TMS_3_10) - 70eV, Positive	Not Available	2021-11-04	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 - 5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside 10V, Positive-QTOF	splash10-014i-0000090000-92521102edb0c9df57da	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside 20V, Positive-QTOF	splash10-014i-0000090000-dbcb7041a9e0ec9d1259	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside 40V, Positive-QTOF	splash10-00xr-2191130000-f419a0e69162295746ae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside 10V, Negative-QTOF	splash10-014i-0000090000-be33a0badc4dd33a7fc7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside 20V, Negative-QTOF	splash10-01b9-0030190000-1ac77cacd98d723b1bee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside 40V, Negative-QTOF	splash10-0avi-2690210000-0a529d5c7be9a8c5b5f6	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

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

76541905

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 5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside (HMDB0253342)

MOL for HMDB0253342 (5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside)

3D MOL for HMDB0253342 (5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside)

3D SDF for HMDB0253342 (5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside)

3D-SDF for HMDB0253342 (5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside)

PDB for HMDB0253342 (5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside)

3D PDB for HMDB0253342 (5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside)

SMILES for HMDB0253342 (5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside)

INCHI for HMDB0253342 (5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside)

Structure for HMDB0253342 (5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside)

3D Structure for HMDB0253342 (5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra