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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:37 UTC

Update Date

2022-03-07 02:52:40 UTC

HMDB ID

HMDB0030718

Secondary Accession Numbers

HMDB30718

Metabolite Identification

Common Name

Sayanedin

Description

Sayanedin belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone. Thus, sayanedin is considered to be a flavonoid. Sayanedin has been detected, but not quantified in, common peas (Pisum sativum) and pulses. This could make sayanedin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Sayanedin.

Structure

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

HMDB0030718
     RDKit          3D
Sayanedin
 36 38  0  0  0  0  0  0  0  0999 V2000
    6.7614   -0.1121    0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6339    0.3379    1.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3824    0.2373    1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2257   -0.2914   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9847   -0.3926   -0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633    0.0447   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984   -0.0400   -0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591   -0.5184   -1.8504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5194    0.3951   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693    0.3107   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0933    0.6991   -1.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424    0.6367   -2.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4245    0.1762   -1.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6977    0.0793   -2.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2111   -0.2195   -0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2916   -0.6838    0.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0697   -1.0812    1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503   -0.1484    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946    0.9116    1.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    0.9886    1.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828    0.5749    1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    0.6609    1.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6959   -0.0192    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5309   -1.1805    0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7530    0.4408   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1300   -0.6266   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8743   -0.8038   -1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526    1.0615   -2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5150    0.9442   -3.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855    0.3584   -3.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2318   -1.7813    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7983   -0.2030    2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9987   -1.4910    2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646   -0.4535    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325    1.2652    1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3181    1.0862    2.6845 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
  9 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22  3  1  0
 21  6  1  0
 18 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
 11 28  1  0
 12 29  1  0
 14 30  1  0
 17 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 22 36  1  0
M  END

Sayanedine 
  Mrv1572001071617332D          
 
 22 24  0  0  0  0            999 V2000
   15.3057   -9.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9776  -10.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5512  -10.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2678   -9.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6908   -9.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9707  -11.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8382   -9.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5479  -11.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5581   -8.7191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4039  -10.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6839  -11.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8450   -9.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1319  -10.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4005  -11.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1171   -9.9706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1319   -8.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4153   -9.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1102  -11.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8302  -10.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4153   -9.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7021   -8.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9855   -9.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 12  1  0  0  0  0
 11 14  2  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030718

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O5/c1-20-11-4-5-12-15(8-11)22-9-13(17(12)19)10-3-6-14(18)16(7-10)21-2/h3-9,18H,1-2H3

> <INCHI_KEY>
JSDXTLJPMLRQOB-UHFFFAOYSA-N

> <FORMULA>
C17H14O5

> <MOLECULAR_WEIGHT>
298.294

> <EXACT_MASS>
298.084123551

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.774143009799396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
2.7186605016666663

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.443992428443641

> <JCHEM_PKA_STRONGEST_BASIC>
-4.502711415347027

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
80.6475

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sayanedine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030718
     RDKit          3D
Sayanedin
 36 38  0  0  0  0  0  0  0  0999 V2000
    6.7614   -0.1121    0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6339    0.3379    1.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3824    0.2373    1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2257   -0.2914   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9847   -0.3926   -0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633    0.0447   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984   -0.0400   -0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591   -0.5184   -1.8504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5194    0.3951   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693    0.3107   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0933    0.6991   -1.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424    0.6367   -2.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4245    0.1762   -1.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6977    0.0793   -2.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2111   -0.2195   -0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2916   -0.6838    0.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0697   -1.0812    1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503   -0.1484    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946    0.9116    1.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    0.9886    1.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828    0.5749    1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    0.6609    1.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6959   -0.0192    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5309   -1.1805    0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7530    0.4408   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1300   -0.6266   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8743   -0.8038   -1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526    1.0615   -2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5150    0.9442   -3.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855    0.3584   -3.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2318   -1.7813    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7983   -0.2030    2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9987   -1.4910    2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646   -0.4535    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325    1.2652    1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3181    1.0862    2.6845 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
  9 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22  3  1  0
 21  6  1  0
 18 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
 11 28  1  0
 12 29  1  0
 14 30  1  0
 17 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 22 36  1  0
M  END

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Sayanedine                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0      28.571 -18.593   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.825 -19.361   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.162 -19.354   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.500 -17.050   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.156 -18.599   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.812 -20.903   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.831 -18.580   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      27.156 -20.890   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      27.175 -16.276   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      32.487 -19.373   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.143 -21.677   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.844 -17.044   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.513 -19.348   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.481 -20.909   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      33.819 -18.612   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      24.513 -16.269   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.175 -18.580   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      33.806 -21.690   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      35.150 -19.386   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.175 -17.044   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      21.844 -16.269   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      20.506 -17.037   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10                                                       
CONECT    6    2   11                                                       
CONECT    7    3   12   13                                                  
CONECT    8    3                                                            
CONECT    9    4   12                                                       
CONECT   10    5   14   15                                                  
CONECT   11    6   14                                                       
CONECT   12    7   16    9                                                  
CONECT   13    7   17                                                       
CONECT   14   10   18   11                                                  
CONECT   15   10   19                                                       
CONECT   16   12   20                                                       
CONECT   17   13   20                                                       
CONECT   18   14                                                            
CONECT   19   15                                                            
CONECT   20   16   21   17                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0030718
HETATM    1  C1  UNL     1       6.761  -0.112   0.885  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.634   0.338   1.608  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.382   0.237   1.019  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.226  -0.291  -0.252  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.985  -0.393  -0.840  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.863   0.045  -0.145  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.598  -0.040  -0.701  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.459  -0.518  -1.850  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.519   0.395  -0.010  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.869   0.311  -0.590  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.093   0.699  -1.899  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.342   0.637  -2.483  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.425   0.176  -1.764  1.00  0.00           C  
HETATM   14  O3  UNL     1      -5.698   0.079  -2.258  1.00  0.00           O  
HETATM   15  C12 UNL     1      -4.211  -0.219  -0.439  1.00  0.00           C  
HETATM   16  O4  UNL     1      -5.292  -0.684   0.293  1.00  0.00           O  
HETATM   17  C13 UNL     1      -5.070  -1.081   1.628  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.950  -0.148   0.126  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.295   0.912   1.251  1.00  0.00           C  
HETATM   20  O5  UNL     1       0.908   0.989   1.772  1.00  0.00           O  
HETATM   21  C16 UNL     1       1.983   0.575   1.119  1.00  0.00           C  
HETATM   22  C17 UNL     1       3.241   0.661   1.676  1.00  0.00           C  
HETATM   23  H1  UNL     1       7.696  -0.019   1.433  1.00  0.00           H  
HETATM   24  H2  UNL     1       6.531  -1.180   0.603  1.00  0.00           H  
HETATM   25  H3  UNL     1       6.753   0.441  -0.082  1.00  0.00           H  
HETATM   26  H4  UNL     1       5.130  -0.627  -0.772  1.00  0.00           H  
HETATM   27  H5  UNL     1       2.874  -0.804  -1.825  1.00  0.00           H  
HETATM   28  H6  UNL     1      -1.253   1.062  -2.473  1.00  0.00           H  
HETATM   29  H7  UNL     1      -3.515   0.944  -3.517  1.00  0.00           H  
HETATM   30  H8  UNL     1      -5.886   0.358  -3.216  1.00  0.00           H  
HETATM   31  H9  UNL     1      -4.232  -1.781   1.666  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.798  -0.203   2.281  1.00  0.00           H  
HETATM   33  H11 UNL     1      -5.999  -1.491   2.078  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.765  -0.454   1.160  1.00  0.00           H  
HETATM   35  H13 UNL     1      -1.133   1.265   1.833  1.00  0.00           H  
HETATM   36  H14 UNL     1       3.318   1.086   2.684  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4    4   22
CONECT    4    5   26
CONECT    5    6    6   27
CONECT    6    7   21
CONECT    7    8    8    9
CONECT    9   10   19   19
CONECT   10   11   11   18
CONECT   11   12   28
CONECT   12   13   13   29
CONECT   13   14   15
CONECT   14   30
CONECT   15   16   18   18
CONECT   16   17
CONECT   17   31   32   33
CONECT   18   34
CONECT   19   20   35
CONECT   20   21
CONECT   21   22   22
CONECT   22   36
END

HMDB0030718
     RDKit          3D
Sayanedin
 36 38  0  0  0  0  0  0  0  0999 V2000
    6.7614   -0.1121    0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6339    0.3379    1.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3824    0.2373    1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2257   -0.2914   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9847   -0.3926   -0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633    0.0447   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984   -0.0400   -0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591   -0.5184   -1.8504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5194    0.3951   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693    0.3107   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0933    0.6991   -1.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424    0.6367   -2.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4245    0.1762   -1.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6977    0.0793   -2.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2111   -0.2195   -0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2916   -0.6838    0.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0697   -1.0812    1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503   -0.1484    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946    0.9116    1.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    0.9886    1.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828    0.5749    1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    0.6609    1.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6959   -0.0192    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5309   -1.1805    0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7530    0.4408   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1300   -0.6266   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8743   -0.8038   -1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526    1.0615   -2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5150    0.9442   -3.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855    0.3584   -3.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2318   -1.7813    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7983   -0.2030    2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9987   -1.4910    2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646   -0.4535    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325    1.2652    1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3181    1.0862    2.6845 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
  9 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22  3  1  0
 21  6  1  0
 18 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
 11 28  1  0
 12 29  1  0
 14 30  1  0
 17 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 22 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4'-Hydroxy-3',7-dimethoxyflavone	HMDB
Sayanedine	HMDB

Chemical Formula

C₁₇H₁₄O₅

Average Molecular Weight

298.294

Monoisotopic Molecular Weight

298.084123551

IUPAC Name

3-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one

Traditional Name

sayanedine

CAS Registry Number

30564-92-2

SMILES

COC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(O)C(OC)=C1

InChI Identifier

InChI=1S/C17H14O5/c1-20-11-4-5-12-15(8-11)22-9-13(17(12)19)10-3-6-14(18)16(7-10)21-2/h3-9,18H,1-2H3

InChI Key

JSDXTLJPMLRQOB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

7-O-methylisoflavones

Alternative Parents

Substituents

3p-methoxyisoflavone
7-o-methylisoflavone
Isoflavone
Chromone
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Pyranone
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Pyran
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Ether
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

methoxyisoflavone (CHEBI:9045 )
isoflavones (C10527 )
Isoflavonoids (C10527 )
Isoflavonoids (LMPK12050054 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030718)

Cellular substructure

Membrane (HMDB: HMDB0030718)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030718)

Source

Endogenous

Endogenous (HMDB: HMDB0030718)

Plant

Plant (HMDB: HMDB0030718)
Fabaceae (HMDB: HMDB0030718)

Exogenous

Food

Food (HMDB: HMDB0030718)

Pulse

Pea

Common pea (FooDB: FOOD00141)

Pulses (FooDB: FOOD00867)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	165 - 166 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	39.23 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	0.032 g/L	ALOGPS
logP	3.47	ALOGPS
logP	2.72	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.44	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	80.65 m³·mol⁻¹	ChemAxon
Polarizability	30.77 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	171.043	31661259
DarkChem	[M-H]-	172.402	31661259
DeepCCS	[M+H]+	175.68	30932474
DeepCCS	[M-H]-	173.322	30932474
DeepCCS	[M-2H]-	207.222	30932474
DeepCCS	[M+Na]+	182.449	30932474
AllCCS	[M+H]+	169.0	32859911
AllCCS	[M+H-H2O]+	165.3	32859911
AllCCS	[M+NH4]+	172.4	32859911
AllCCS	[M+Na]+	173.4	32859911
AllCCS	[M-H]-	171.9	32859911
AllCCS	[M+Na-2H]-	171.3	32859911
AllCCS	[M+HCOO]-	170.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sayanedin	COC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(O)C(OC)=C1	3983.7	Standard polar	33892256
Sayanedin	COC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(O)C(OC)=C1	2814.2	Standard non polar	33892256
Sayanedin	COC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(O)C(OC)=C1	2889.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sayanedin,1TMS,isomer #1	COC1=CC=C2C(=O)C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)=COC2=C1	3117.4	Semi standard non polar	33892256
Sayanedin,1TBDMS,isomer #1	COC1=CC=C2C(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)=COC2=C1	3302.4	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 - Sayanedin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0600-0690000000-706f9ed94b9adbd96b63	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sayanedin GC-MS (1 TMS) - 70eV, Positive	splash10-0adl-2439000000-5cfd713c9e67e9763650	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sayanedin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Sayanedin 10V, Positive-QTOF	splash10-0002-0090000000-7362489e7ebf31367aca	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sayanedin 20V, Positive-QTOF	splash10-0002-0090000000-4026ab317073ab79a35b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sayanedin 40V, Positive-QTOF	splash10-0udi-2590000000-eb9f14e3bf19ef3b917b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sayanedin 10V, Negative-QTOF	splash10-0002-0090000000-3a7c94217ecb222ddf32	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sayanedin 20V, Negative-QTOF	splash10-0002-0090000000-1e0b4b7685a3baf8e16a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sayanedin 40V, Negative-QTOF	splash10-0zis-2390000000-f9b9f45c956d7908a845	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sayanedin 10V, Negative-QTOF	splash10-0002-0090000000-c99c800bb972e3795918	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sayanedin 20V, Negative-QTOF	splash10-0002-0090000000-e8218709fad0e22210e4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sayanedin 40V, Negative-QTOF	splash10-0f6t-1890000000-3b52e2d56a52700d90f1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sayanedin 10V, Positive-QTOF	splash10-0002-0090000000-9b410a4cce68ead03b3b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sayanedin 20V, Positive-QTOF	splash10-0002-0090000000-c1e59c079f9c072497bd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sayanedin 40V, Positive-QTOF	splash10-056r-0390000000-48184f96a1f66f8b3db4	2021-09-23	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

442820

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1822211

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 Sayanedin (HMDB0030718)

MOL for HMDB0030718 (Sayanedin)

3D MOL for HMDB0030718 (Sayanedin)

3D SDF for HMDB0030718 (Sayanedin)

3D-SDF for HMDB0030718 (Sayanedin)

PDB for HMDB0030718 (Sayanedin)

3D PDB for HMDB0030718 (Sayanedin)

SMILES for HMDB0030718 (Sayanedin)

INCHI for HMDB0030718 (Sayanedin)

Structure for HMDB0030718 (Sayanedin)

3D Structure for HMDB0030718 (Sayanedin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra