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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:14:49 UTC

Update Date

2022-03-07 02:57:04 UTC

HMDB ID

HMDB0041555

Secondary Accession Numbers

HMDB41555

Metabolite Identification

Common Name

cis-Miyabenol C

Description

cis-Miyabenol C belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. cis-Miyabenol C has been detected, but not quantified in, fennels (Foeniculum vulgare) and herbs and spices. This could make cis-miyabenol C a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on cis-Miyabenol C.

Structure

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


  Mrv0541 05061312452D          

 51 58  0  0  0  0            999 V2000
    3.5949    3.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    4.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738    3.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087    2.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720   -0.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280   -1.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    4.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5064    3.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   -1.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431   -2.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9298    2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5110    0.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275    3.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761    1.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926    4.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1809   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5972    1.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9252    4.9935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1808    2.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024   -0.3416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 11  5  1  0  0  0  0
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 13  7  1  0  0  0  0
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 39 36  1  0  0  0  0
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 41 23  1  0  0  0  0
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 48 32  1  0  0  0  0
 49 33  1  0  0  0  0
 50 35  1  0  0  0  0
 50 42  1  0  0  0  0
 51 36  1  0  0  0  0
 51 41  1  0  0  0  0
M  END

HMDB0041555
     RDKit          3D
cis-Miyabenol C
 83 90  0  0  0  0  0  0  0  0999 V2000
    4.2461    6.2349   -2.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267    5.0452   -1.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794    4.9321   -0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343    3.7029   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881    2.5709   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0507    1.2915    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2287   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758   -1.0631    0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6002   -1.8938    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5140   -3.1325    1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5976   -4.0003    1.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3027   -3.5868    1.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876   -2.7633    1.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814   -1.5189    1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5516   -0.3801   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758   -0.9286   -1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8201   -0.4392   -2.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
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 51 83  1  0
M  END


  Mrv0541 05061312452D          

 51 58  0  0  0  0            999 V2000
    3.5949    3.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    4.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738    3.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087    2.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3720   -0.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280   -1.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    4.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5024   -0.3416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  9  2  1  0  0  0  0
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 14  8  2  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0041555

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(\C=C\C2=CC(O)=CC3=C2C(C(O3)C2=CC=C(O)C=C2)C2=C3C(C(OC3=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H32O9/c43-27-9-2-22(3-10-27)1-4-25-15-32(48)20-35-37(25)40(42(50-35)24-7-13-29(45)14-8-24)34-19-33(49)21-36-39(34)38(26-16-30(46)18-31(47)17-26)41(51-36)23-5-11-28(44)12-6-23/h1-21,38,40-49H/b4-1+

> <INCHI_KEY>
RKFYYCKIHVEWHX-DAFODLJHSA-N

> <FORMULA>
C42H32O9

> <MOLECULAR_WEIGHT>
680.6981

> <EXACT_MASS>
680.204632622

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
70.73622398774542

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{6-hydroxy-4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol

> <ALOGPS_LOGP>
5.95

> <JCHEM_LOGP>
8.518598053666665

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.018720589972304

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.633269081799979

> <JCHEM_PKA_STRONGEST_BASIC>
-4.90484708182692

> <JCHEM_POLAR_SURFACE_AREA>
160.07

> <JCHEM_REFRACTIVITY>
192.6235000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{6-hydroxy-4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041555
     RDKit          3D
cis-Miyabenol C
 83 90  0  0  0  0  0  0  0  0999 V2000
    4.2461    6.2349   -2.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3881    2.5709   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0507    1.2915    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2287   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758   -1.0631    0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6002   -1.8938    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5140   -3.1325    1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5976   -4.0003    1.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
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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       6.710   5.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.626   8.137   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.058   5.979   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.550   4.169   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.090   4.176   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.428  -1.723   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.586  -3.290   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.380   9.042   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.812   6.884   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.630   4.176   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.630   1.509   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.522  -2.969   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.680  -4.536   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.202   3.890   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.680  -1.012   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.698  -2.797   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.287   1.453   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.465   6.606   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.959  -1.884   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.795   3.264   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.973   8.416   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.400   2.843   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.149  -4.375   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.204  -2.477   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.332  -1.653   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.448   2.985   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.880   0.827   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.634   1.732   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.388   0.827   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.864  -0.638   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.727   9.321   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -4.940   2.843   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.244  -5.621   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.790  -3.841   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -1.839  -1.973   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      11.855   3.611   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.937   5.119   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       8.404  -0.638   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
CONECT    1    4   22                                                       
CONECT    2    9   22                                                       
CONECT    3   10   22                                                       
CONECT    4    1   25                                                       
CONECT    5   11   23                                                       
CONECT    6   12   23                                                       
CONECT    7   13   24                                                       
CONECT    8   14   24                                                       
CONECT    9    2   27                                                       
CONECT   10    3   27                                                       
CONECT   11    5   28                                                       
CONECT   12    6   28                                                       
CONECT   13    7   29                                                       
CONECT   14    8   29                                                       
CONECT   15   25   32                                                       
CONECT   16   26   30                                                       
CONECT   17   26   31                                                       
CONECT   18   30   31                                                       
CONECT   19   33   34                                                       
CONECT   20   32   35                                                       
CONECT   21   33   36                                                       
CONECT   22    1    2    3                                                  
CONECT   23    5    6   41                                                  
CONECT   24    7    8   42                                                  
CONECT   25    4   15   37                                                  
CONECT   26   16   17   38                                                  
CONECT   27    9   10   43                                                  
CONECT   28   11   12   44                                                  
CONECT   29   13   14   45                                                  
CONECT   30   16   18   46                                                  
CONECT   31   17   18   47                                                  
CONECT   32   15   20   48                                                  
CONECT   33   19   21   49                                                  
CONECT   34   19   39   40                                                  
CONECT   35   20   37   50                                                  
CONECT   36   21   39   51                                                  
CONECT   37   25   35   40                                                  
CONECT   38   26   39   41                                                  
CONECT   39   34   36   38                                                  
CONECT   40   34   37   42                                                  
CONECT   41   23   38   51                                                  
CONECT   42   24   40   50                                                  
CONECT   43   27                                                            
CONECT   44   28                                                            
CONECT   45   29                                                            
CONECT   46   30                                                            
CONECT   47   31                                                            
CONECT   48   32                                                            
CONECT   49   33                                                            
CONECT   50   35   42                                                       
CONECT   51   36   41                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  116    0
END

COMPND    HMDB0041555
HETATM    1  O1  UNL     1       4.246   6.235  -2.411  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.927   5.045  -1.770  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.879   4.932  -0.883  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.634   3.703  -0.290  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.388   2.571  -0.540  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.051   1.291   0.130  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.756   0.229  -0.041  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.476  -1.063   0.581  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.600  -1.894   0.685  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.514  -3.132   1.234  1.00  0.00           C  
HETATM   11  O2  UNL     1       5.598  -4.000   1.362  1.00  0.00           O  
HETATM   12  C10 UNL     1       3.303  -3.587   1.700  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.188  -2.763   1.594  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.281  -1.519   1.036  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.876  -0.954   0.948  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.552  -0.380  -0.346  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.076  -0.929  -1.493  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.820  -0.439  -2.755  1.00  0.00           C  
HETATM   19  O3  UNL     1       1.376  -1.035  -3.859  1.00  0.00           O  
HETATM   20  C17 UNL     1       0.010   0.641  -2.884  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.530   1.215  -1.760  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.270   0.716  -0.459  1.00  0.00           C  
HETATM   23  C20 UNL     1      -0.997   1.665   0.409  1.00  0.00           C  
HETATM   24  C21 UNL     1      -1.370   1.301   1.743  1.00  0.00           C  
HETATM   25  C22 UNL     1      -0.663   1.855   2.844  1.00  0.00           C  
HETATM   26  C23 UNL     1      -0.984   1.556   4.142  1.00  0.00           C  
HETATM   27  O4  UNL     1      -0.271   2.116   5.190  1.00  0.00           O  
HETATM   28  C24 UNL     1      -2.021   0.695   4.407  1.00  0.00           C  
HETATM   29  C25 UNL     1      -2.723   0.145   3.332  1.00  0.00           C  
HETATM   30  O5  UNL     1      -3.771  -0.725   3.588  1.00  0.00           O  
HETATM   31  C26 UNL     1      -2.393   0.451   2.033  1.00  0.00           C  
HETATM   32  C27 UNL     1      -2.070   2.231  -0.453  1.00  0.00           C  
HETATM   33  C28 UNL     1      -3.300   1.522  -0.659  1.00  0.00           C  
HETATM   34  C29 UNL     1      -4.459   2.013  -0.048  1.00  0.00           C  
HETATM   35  C30 UNL     1      -5.695   1.426  -0.203  1.00  0.00           C  
HETATM   36  C31 UNL     1      -5.833   0.304  -0.987  1.00  0.00           C  
HETATM   37  O6  UNL     1      -7.077  -0.278  -1.138  1.00  0.00           O  
HETATM   38  C32 UNL     1      -4.714  -0.199  -1.598  1.00  0.00           C  
HETATM   39  C33 UNL     1      -3.477   0.400  -1.434  1.00  0.00           C  
HETATM   40  O7  UNL     1      -1.372   2.311  -1.701  1.00  0.00           O  
HETATM   41  C34 UNL     1       0.041  -2.158   1.288  1.00  0.00           C  
HETATM   42  C35 UNL     1      -0.522  -2.930   0.192  1.00  0.00           C  
HETATM   43  C36 UNL     1       0.221  -3.863  -0.502  1.00  0.00           C  
HETATM   44  C37 UNL     1      -0.345  -4.586  -1.530  1.00  0.00           C  
HETATM   45  C38 UNL     1      -1.662  -4.421  -1.916  1.00  0.00           C  
HETATM   46  O8  UNL     1      -2.219  -5.163  -2.961  1.00  0.00           O  
HETATM   47  C39 UNL     1      -2.410  -3.491  -1.227  1.00  0.00           C  
HETATM   48  C40 UNL     1      -1.834  -2.755  -0.180  1.00  0.00           C  
HETATM   49  O9  UNL     1       0.889  -3.032   2.007  1.00  0.00           O  
HETATM   50  C41 UNL     1       4.422   2.713  -1.426  1.00  0.00           C  
HETATM   51  C42 UNL     1       4.696   3.940  -2.042  1.00  0.00           C  
HETATM   52  H1  UNL     1       4.891   6.853  -1.971  1.00  0.00           H  
HETATM   53  H2  UNL     1       2.283   5.809  -0.679  1.00  0.00           H  
HETATM   54  H3  UNL     1       1.827   3.638   0.397  1.00  0.00           H  
HETATM   55  H4  UNL     1       2.221   1.325   0.800  1.00  0.00           H  
HETATM   56  H5  UNL     1       4.638   0.305  -0.724  1.00  0.00           H  
HETATM   57  H6  UNL     1       5.578  -1.551   0.322  1.00  0.00           H  
HETATM   58  H7  UNL     1       5.855  -4.670   0.649  1.00  0.00           H  
HETATM   59  H8  UNL     1       3.184  -4.569   2.150  1.00  0.00           H  
HETATM   60  H9  UNL     1       0.830  -0.249   1.796  1.00  0.00           H  
HETATM   61  H10 UNL     1       1.758  -1.784  -1.472  1.00  0.00           H  
HETATM   62  H11 UNL     1       0.905  -1.778  -4.337  1.00  0.00           H  
HETATM   63  H12 UNL     1      -0.192   1.027  -3.888  1.00  0.00           H  
HETATM   64  H13 UNL     1      -0.266   2.591   0.542  1.00  0.00           H  
HETATM   65  H14 UNL     1       0.161   2.537   2.667  1.00  0.00           H  
HETATM   66  H15 UNL     1      -0.610   2.999   5.554  1.00  0.00           H  
HETATM   67  H16 UNL     1      -2.286   0.450   5.429  1.00  0.00           H  
HETATM   68  H17 UNL     1      -4.047  -0.977   4.517  1.00  0.00           H  
HETATM   69  H18 UNL     1      -2.965  -0.004   1.267  1.00  0.00           H  
HETATM   70  H19 UNL     1      -2.236   3.329  -0.196  1.00  0.00           H  
HETATM   71  H20 UNL     1      -4.399   2.892   0.578  1.00  0.00           H  
HETATM   72  H21 UNL     1      -6.580   1.828   0.283  1.00  0.00           H  
HETATM   73  H22 UNL     1      -7.734  -0.048  -1.849  1.00  0.00           H  
HETATM   74  H23 UNL     1      -4.801  -1.072  -2.213  1.00  0.00           H  
HETATM   75  H24 UNL     1      -2.614  -0.020  -1.926  1.00  0.00           H  
HETATM   76  H25 UNL     1      -0.744  -1.854   2.024  1.00  0.00           H  
HETATM   77  H26 UNL     1       1.259  -4.069  -0.280  1.00  0.00           H  
HETATM   78  H27 UNL     1       0.254  -5.329  -2.079  1.00  0.00           H  
HETATM   79  H28 UNL     1      -2.651  -6.048  -2.683  1.00  0.00           H  
HETATM   80  H29 UNL     1      -3.448  -3.334  -1.502  1.00  0.00           H  
HETATM   81  H30 UNL     1      -2.500  -2.057   0.300  1.00  0.00           H  
HETATM   82  H31 UNL     1       5.056   1.900  -1.682  1.00  0.00           H  
HETATM   83  H32 UNL     1       5.533   4.005  -2.743  1.00  0.00           H  
CONECT    1    2   52
CONECT    2    3    3   51
CONECT    3    4   53
CONECT    4    5    5   54
CONECT    5    6   50
CONECT    6    7    7   55
CONECT    7    8   56
CONECT    8    9    9   14
CONECT    9   10   57
CONECT   10   11   12   12
CONECT   11   58
CONECT   12   13   59
CONECT   13   14   14   49
CONECT   14   15
CONECT   15   16   41   60
CONECT   16   17   17   22
CONECT   17   18   61
CONECT   18   19   20   20
CONECT   19   62
CONECT   20   21   63
CONECT   21   22   22   40
CONECT   22   23
CONECT   23   24   32   64
CONECT   24   25   25   31
CONECT   25   26   65
CONECT   26   27   28   28
CONECT   27   66
CONECT   28   29   67
CONECT   29   30   31   31
CONECT   30   68
CONECT   31   69
CONECT   32   33   40   70
CONECT   33   34   34   39
CONECT   34   35   71
CONECT   35   36   36   72
CONECT   36   37   38
CONECT   37   73
CONECT   38   39   39   74
CONECT   39   75
CONECT   41   42   49   76
CONECT   42   43   43   48
CONECT   43   44   77
CONECT   44   45   45   78
CONECT   45   46   47
CONECT   46   79
CONECT   47   48   48   80
CONECT   48   81
CONECT   50   51   51   82
CONECT   51   83
END

HMDB0041555
     RDKit          3D
cis-Miyabenol C
 83 90  0  0  0  0  0  0  0  0999 V2000
    4.2461    6.2349   -2.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267    5.0452   -1.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794    4.9321   -0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343    3.7029   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881    2.5709   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0507    1.2915    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2287   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758   -1.0631    0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6002   -1.8938    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5140   -3.1325    1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5976   -4.0003    1.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3027   -3.5868    1.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876   -2.7633    1.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814   -1.5189    1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761   -0.9537    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516   -0.3801   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758   -0.9286   -1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8201   -0.4392   -2.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757   -1.0355   -3.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    0.6412   -2.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299    1.2148   -1.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698    0.7164   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9969    1.6652    0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702    1.3014    1.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626    1.8551    2.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    1.5561    4.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2706    2.1158    5.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207    0.6951    4.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226    0.1453    3.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7706   -0.7246    3.5882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933    0.4509    2.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0701    2.2307   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2998    1.5216   -0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4587    2.0126   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6950    1.4260   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8331    0.3044   -0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0767   -0.2781   -1.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7135   -0.1986   -1.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4774    0.4001   -1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715    2.3110   -1.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407   -2.1580    1.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219   -2.9305    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214   -3.8634   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3452   -4.5858   -1.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620   -4.4208   -1.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2191   -5.1632   -2.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4097   -3.4911   -1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343   -2.7548   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886   -3.0322    2.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218    2.7126   -1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962    3.9397   -2.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8911    6.8528   -1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831    5.8087   -0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266    3.6376    0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    1.3247    0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6382    0.3053   -0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5777   -1.5511    0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -4.6699    0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838   -4.5692    2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303   -0.2485    1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584   -1.7842   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049   -1.7776   -4.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1917    1.0272   -3.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655    2.5914    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1613    2.5373    2.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103    2.9988    5.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861    0.4495    5.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472   -0.9769    4.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655   -0.0042    1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358    3.3285   -0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3988    2.8923    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5799    1.8276    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7337   -0.0478   -1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8013   -1.0716   -2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144   -0.0203   -1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439   -1.8543    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592   -4.0687   -0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2544   -5.3286   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508   -6.0484   -2.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482   -3.3337   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -2.0567    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    1.9004   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5327    4.0046   -2.7425 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
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 51 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-cis-Miyabenol C	HMDB

Chemical Formula

C₄₂H₃₂O₉

Average Molecular Weight

680.6981

Monoisotopic Molecular Weight

680.204632622

IUPAC Name

5-{6-hydroxy-4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol

Traditional Name

5-{6-hydroxy-4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol

CAS Registry Number

168037-22-7

SMILES

OC1=CC=C(\C=C\C2=CC(O)=CC3=C2C(C(O3)C2=CC=C(O)C=C2)C2=C3C(C(OC3=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1

InChI Identifier

InChI=1S/C42H32O9/c43-27-9-2-22(3-10-27)1-4-25-15-32(48)20-35-37(25)40(42(50-35)24-7-13-29(45)14-8-24)34-19-33(49)21-36-39(34)38(26-16-30(46)18-31(47)17-26)41(51-36)23-5-11-28(44)12-6-23/h1-21,38,40-49H/b4-1+

InChI Key

RKFYYCKIHVEWHX-DAFODLJHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
1-phenylcoumaran
Stilbene
Coumaran
Styrene
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041555)

Source

Exogenous

Exogenous (HMDB: HMDB0041555)

Food

Herb and spice

Herb

Fennel (FooDB: FOOD00082)

Herbs and Spices (FooDB: FOOD00866)

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	4.8e-05 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0011 g/L	ALOGPS
logP	5.95	ALOGPS
logP	8.52	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	8.63	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	160.07 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	192.62 m³·mol⁻¹	ChemAxon
Polarizability	70.74 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	253.007	30932474
DeepCCS	[M-H]-	251.12	30932474
DeepCCS	[M-2H]-	285.05	30932474
DeepCCS	[M+Na]+	258.889	30932474
AllCCS	[M+H]+	263.0	32859911
AllCCS	[M+H-H2O]+	262.0	32859911
AllCCS	[M+NH4]+	263.8	32859911
AllCCS	[M+Na]+	264.0	32859911
AllCCS	[M-H]-	215.7	32859911
AllCCS	[M+Na-2H]-	217.3	32859911
AllCCS	[M+HCOO]-	219.2	32859911

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. Predicted by Afia on May 17, 2022.	5.48 minutes	32390414
Predicted by Siyang on May 30, 2022	17.0494 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.16 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2555.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	218.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	265.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	152.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	591.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1147.6 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	697.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	185.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1658.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	709.3 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	1897.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	606.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	456.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	253.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	123.5 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	9.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
cis-Miyabenol C	OC1=CC=C(\C=C\C2=CC(O)=CC3=C2C(C(O3)C2=CC=C(O)C=C2)C2=C3C(C(OC3=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1	10734.0	Standard polar	33892256
cis-Miyabenol C	OC1=CC=C(\C=C\C2=CC(O)=CC3=C2C(C(O3)C2=CC=C(O)C=C2)C2=C3C(C(OC3=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1	4525.2	Standard non polar	33892256
cis-Miyabenol C	OC1=CC=C(\C=C\C2=CC(O)=CC3=C2C(C(O3)C2=CC=C(O)C=C2)C2=C3C(C(OC3=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1	7427.5	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 - cis-Miyabenol C GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-Miyabenol C GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-Miyabenol C GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-Miyabenol C GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-Miyabenol C GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-Miyabenol C GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-Miyabenol C GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-Miyabenol C GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-Miyabenol C GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-Miyabenol C GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-Miyabenol C GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-Miyabenol C GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-Miyabenol C GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-Miyabenol C GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-Miyabenol C GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-Miyabenol C GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-Miyabenol C GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-Miyabenol C GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-Miyabenol C GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-Miyabenol C GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-Miyabenol C GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-Miyabenol C GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-Miyabenol C GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-Miyabenol C GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-Miyabenol C GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-18	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 - cis-Miyabenol C 10V, Positive-QTOF	splash10-001i-0101059000-d2613ef3a8f103e5ca3b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Miyabenol C 20V, Positive-QTOF	splash10-00di-0313094000-858a2081637c2478b2d6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Miyabenol C 40V, Positive-QTOF	splash10-114i-0613892000-cc97bd01b56cf42eac1d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Miyabenol C 10V, Negative-QTOF	splash10-004i-0000009000-32a294b1ed274df5cd35	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Miyabenol C 20V, Negative-QTOF	splash10-004i-0102019000-b651df6ba4e37a451f2b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Miyabenol C 40V, Negative-QTOF	splash10-052f-7245269000-143ba155d4916c91e546	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Miyabenol C 10V, Negative-QTOF	splash10-004i-0000009000-576ad2d1a8df6ed1a2e6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Miyabenol C 20V, Negative-QTOF	splash10-00b9-0010159000-70107d45aeb14642b428	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Miyabenol C 40V, Negative-QTOF	splash10-004u-5230169000-a07d6193b59fc4469c09	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Miyabenol C 10V, Positive-QTOF	splash10-001i-0000009000-746709028b2d8e388d33	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Miyabenol C 20V, Positive-QTOF	splash10-001i-0210139000-195b8e772406ae2c7f19	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Miyabenol C 40V, Positive-QTOF	splash10-0006-3500395000-892214620ff10111bcce	2021-09-25	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

FDB021540

KNApSAcK ID

C00034466

Chemspider ID

4534526

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5388319

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1893361

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 cis-Miyabenol C (HMDB0041555)

MOL for HMDB0041555 (cis-Miyabenol C)

3D MOL for HMDB0041555 (cis-Miyabenol C)

3D SDF for HMDB0041555 (cis-Miyabenol C)

3D-SDF for HMDB0041555 (cis-Miyabenol C)

PDB for HMDB0041555 (cis-Miyabenol C)

3D PDB for HMDB0041555 (cis-Miyabenol C)

SMILES for HMDB0041555 (cis-Miyabenol C)

INCHI for HMDB0041555 (cis-Miyabenol C)

Structure for HMDB0041555 (cis-Miyabenol C)

3D Structure for HMDB0041555 (cis-Miyabenol C)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra