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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:48 UTC

Update Date

2022-03-07 02:52:36 UTC

HMDB ID

HMDB0030587

Secondary Accession Numbers

HMDB30587

Metabolite Identification

Common Name

Spinacetin

Description

Spinacetin belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. Thus, spinacetin is considered to be a flavonoid. Spinacetin has been detected, but not quantified in, a few different foods, such as german camomiles (Matricaria recutita), green vegetables, and spinaches (Spinacia oleracea). This could make spinacetin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Spinacetin.

Structure

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

HMDB0030587
     RDKit          3D
Spinacetin
 39 41  0  0  0  0  0  0  0  0999 V2000
    4.4780   -2.2507    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703   -0.9508    0.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1937    0.1848   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252    0.1726    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    1.2964   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730    1.0983   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1364   -0.1441    0.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137   -0.4931    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516   -1.8334    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663   -2.2265    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529   -3.5869    0.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433   -1.2677    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0620   -1.6172    0.4312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8656   -1.9321   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4121    0.0788    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4210    0.9658    0.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976    0.4824    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910    1.7900   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590    2.6827   -0.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291    2.1211   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    3.4359   -0.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6423    2.5026   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0276    2.5364   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8056    1.4063   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2028    1.4601   -0.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2380   -2.9931   -0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999   -2.4182   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2279   -2.4188    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824   -0.8346    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302   -2.5398    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9819   -3.9498    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7510   -2.5255   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2186   -2.5556   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1539   -1.0244   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5318    1.9007    0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923    4.1422   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    3.4218   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4976    3.5090   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6261    2.3745   -0.3337 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24  3  1  0
 20  6  2  0
 17  8  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  9 30  1  0
 11 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 16 35  1  0
 21 36  1  0
 22 37  1  0
 23 38  1  0
 25 39  1  0
M  END


  Mrv0541 05061305222D          

 25 27  0  0  0  0            999 V2000
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  5  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  7  1  0  0  0  0
 16 15  2  0  0  0  0
 17  9  1  0  0  0  0
 17 14  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 13  2  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23  1  1  0  0  0  0
 23 10  1  0  0  0  0
 24  2  1  0  0  0  0
 24 17  1  0  0  0  0
 25 11  1  0  0  0  0
 25 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030587

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O8/c1-23-10-5-7(3-4-8(10)18)16-15(22)13(20)12-11(25-16)6-9(19)17(24-2)14(12)21/h3-6,18-19,21-22H,1-2H3

> <INCHI_KEY>
XWIDINOKCRFVHQ-UHFFFAOYSA-N

> <FORMULA>
C17H14O8

> <MOLECULAR_WEIGHT>
346.2883

> <EXACT_MASS>
346.068867424

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
33.524374563116325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.1445222543333333

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.652570772379272

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.956183428642925

> <JCHEM_PKA_STRONGEST_BASIC>
-3.981485295419332

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
87.80770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
spinacetin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030587
     RDKit          3D
Spinacetin
 39 41  0  0  0  0  0  0  0  0999 V2000
    4.4780   -2.2507    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703   -0.9508    0.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1937    0.1848   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252    0.1726    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    1.2964   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730    1.0983   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1364   -0.1441    0.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137   -0.4931    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516   -1.8334    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663   -2.2265    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529   -3.5869    0.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433   -1.2677    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0620   -1.6172    0.4312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8656   -1.9321   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4121    0.0788    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4210    0.9658    0.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976    0.4824    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910    1.7900   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590    2.6827   -0.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291    2.1211   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    3.4359   -0.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6423    2.5026   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0276    2.5364   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8056    1.4063   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2028    1.4601   -0.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2380   -2.9931   -0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999   -2.4182   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2279   -2.4188    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824   -0.8346    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302   -2.5398    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9819   -3.9498    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7510   -2.5255   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2186   -2.5556   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1539   -1.0244   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5318    1.9007    0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923    4.1422   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    3.4218   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4976    3.5090   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6261    2.3745   -0.3337 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24  3  1  0
 20  6  2  0
 17  8  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  9 30  1  0
 11 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 16 35  1  0
 21 36  1  0
 22 37  1  0
 23 38  1  0
 25 39  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3    4    7                                                       
CONECT    4    3    8                                                       
CONECT    5    7   10                                                       
CONECT    6    9   11                                                       
CONECT    7    3    5   16                                                  
CONECT    8    4   10   18                                                  
CONECT    9    6   17   19                                                  
CONECT   10    5    8   23                                                  
CONECT   11    6   12   25                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   15   20                                                  
CONECT   14   12   17   21                                                  
CONECT   15   13   16   22                                                  
CONECT   16    7   15   25                                                  
CONECT   17    9   14   24                                                  
CONECT   18    8                                                            
CONECT   19    9                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   15                                                            
CONECT   23    1   10                                                       
CONECT   24    2   17                                                       
CONECT   25   11   16                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0030587
HETATM    1  C1  UNL     1       4.478  -2.251   0.180  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.970  -0.951   0.040  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.194   0.185  -0.044  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.825   0.173   0.002  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.011   1.296  -0.080  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.573   1.098  -0.014  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.136  -0.144   0.120  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.114  -0.493   0.194  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.452  -1.833   0.334  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.766  -2.227   0.415  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.053  -3.587   0.555  1.00  0.00           O  
HETATM   12  C9  UNL     1      -3.743  -1.268   0.355  1.00  0.00           C  
HETATM   13  O4  UNL     1      -5.062  -1.617   0.431  1.00  0.00           O  
HETATM   14  C10 UNL     1      -5.866  -1.932  -0.690  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.412   0.079   0.214  1.00  0.00           C  
HETATM   16  O5  UNL     1      -4.421   0.966   0.162  1.00  0.00           O  
HETATM   17  C12 UNL     1      -2.098   0.482   0.133  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.691   1.790  -0.006  1.00  0.00           C  
HETATM   19  O6  UNL     1      -2.559   2.683  -0.064  1.00  0.00           O  
HETATM   20  C14 UNL     1      -0.329   2.121  -0.083  1.00  0.00           C  
HETATM   21  O7  UNL     1       0.013   3.436  -0.220  1.00  0.00           O  
HETATM   22  C15 UNL     1       2.642   2.503  -0.216  1.00  0.00           C  
HETATM   23  C16 UNL     1       4.028   2.536  -0.265  1.00  0.00           C  
HETATM   24  C17 UNL     1       4.806   1.406  -0.181  1.00  0.00           C  
HETATM   25  O8  UNL     1       6.203   1.460  -0.232  1.00  0.00           O  
HETATM   26  H1  UNL     1       5.238  -2.993  -0.129  1.00  0.00           H  
HETATM   27  H2  UNL     1       3.600  -2.418  -0.497  1.00  0.00           H  
HETATM   28  H3  UNL     1       4.228  -2.419   1.242  1.00  0.00           H  
HETATM   29  H4  UNL     1       2.382  -0.835   0.113  1.00  0.00           H  
HETATM   30  H5  UNL     1      -0.630  -2.540   0.375  1.00  0.00           H  
HETATM   31  H6  UNL     1      -3.982  -3.950   0.620  1.00  0.00           H  
HETATM   32  H7  UNL     1      -6.751  -2.526  -0.403  1.00  0.00           H  
HETATM   33  H8  UNL     1      -5.219  -2.556  -1.362  1.00  0.00           H  
HETATM   34  H9  UNL     1      -6.154  -1.024  -1.241  1.00  0.00           H  
HETATM   35  H10 UNL     1      -4.532   1.901   0.076  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.692   4.142  -0.265  1.00  0.00           H  
HETATM   37  H12 UNL     1       2.074   3.422  -0.286  1.00  0.00           H  
HETATM   38  H13 UNL     1       4.498   3.509  -0.373  1.00  0.00           H  
HETATM   39  H14 UNL     1       6.626   2.375  -0.334  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   29
CONECT    5    6   22   22
CONECT    6    7   20   20
CONECT    7    8
CONECT    8    9    9   17
CONECT    9   10   30
CONECT   10   11   12   12
CONECT   11   31
CONECT   12   13   15
CONECT   13   14
CONECT   14   32   33   34
CONECT   15   16   17   17
CONECT   16   35
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   36
CONECT   22   23   37
CONECT   23   24   24   38
CONECT   24   25
CONECT   25   39
END

HMDB0030587
     RDKit          3D
Spinacetin
 39 41  0  0  0  0  0  0  0  0999 V2000
    4.4780   -2.2507    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703   -0.9508    0.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1937    0.1848   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252    0.1726    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    1.2964   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730    1.0983   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1364   -0.1441    0.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137   -0.4931    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516   -1.8334    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663   -2.2265    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529   -3.5869    0.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433   -1.2677    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0620   -1.6172    0.4312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8656   -1.9321   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4121    0.0788    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4210    0.9658    0.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976    0.4824    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910    1.7900   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590    2.6827   -0.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291    2.1211   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    3.4359   -0.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6423    2.5026   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0276    2.5364   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8056    1.4063   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2028    1.4601   -0.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2380   -2.9931   -0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999   -2.4182   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2279   -2.4188    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824   -0.8346    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302   -2.5398    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9819   -3.9498    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7510   -2.5255   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2186   -2.5556   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1539   -1.0244   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5318    1.9007    0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923    4.1422   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    3.4218   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4976    3.5090   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6261    2.3745   -0.3337 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24  3  1  0
 20  6  2  0
 17  8  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  9 30  1  0
 11 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 16 35  1  0
 21 36  1  0
 22 37  1  0
 23 38  1  0
 25 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-1-benzopyran-4-one	HMDB
3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-1-benzopyran-4-one, 9ci	HMDB
4',5,7-Trihydroxy-3',6-dimethoxyflavonol	HMDB
Quercetagetin 3',6-dimethyl ether	HMDB

Chemical Formula

C₁₇H₁₄O₈

Average Molecular Weight

346.2883

Monoisotopic Molecular Weight

346.068867424

IUPAC Name

3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one

Traditional Name

spinacetin

CAS Registry Number

3153-83-1

SMILES

COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O

InChI Identifier

InChI=1S/C17H14O8/c1-23-10-5-7(3-4-8(10)18)16-15(22)13(20)12-11(25-16)6-9(19)17(24-2)14(12)21/h3-6,18-19,21-22H,1-2H3

InChI Key

XWIDINOKCRFVHQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavonols

Alternative Parents

Substituents

3-hydroxyflavone
3p-methoxyflavonoid-skeleton
6-methoxyflavonoid-skeleton
Hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
Chromone
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Phenol ether
Anisole
Methoxybenzene
Pyranone
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyran
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous acid
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12112995 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	235 - 236 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	1.97	ALOGPS
logP	2.14	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	6.96	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	87.81 m³·mol⁻¹	ChemAxon
Polarizability	33.52 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
DeepCCS	[M+H]+	180.748	30932474
DeepCCS	[M-H]-	178.39	30932474
DeepCCS	[M-2H]-	212.395	30932474
DeepCCS	[M+Na]+	187.623	30932474
AllCCS	[M+H]+	179.1	32859911
AllCCS	[M+H-H2O]+	175.8	32859911
AllCCS	[M+NH4]+	182.2	32859911
AllCCS	[M+Na]+	183.1	32859911
AllCCS	[M-H]-	178.8	32859911
AllCCS	[M+Na-2H]-	178.3	32859911
AllCCS	[M+HCOO]-	177.8	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.	6.08 minutes	32390414
Predicted by Siyang on May 30, 2022	12.0912 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.19 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	24.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2329.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	233.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	132.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	152.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	277.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	633.4 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	644.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	125.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	983.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	453.6 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	1438.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	299.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	495.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	449.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	234.4 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	162.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Spinacetin	COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O	5348.8	Standard polar	33892256
Spinacetin	COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O	3256.2	Standard non polar	33892256
Spinacetin	COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O	3213.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Spinacetin,1TMS,isomer #1	COC1=CC(C2=C(O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	3387.1	Semi standard non polar	33892256
Spinacetin,1TMS,isomer #2	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	3365.5	Semi standard non polar	33892256
Spinacetin,1TMS,isomer #3	COC1=CC(C2=C(O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	3396.6	Semi standard non polar	33892256
Spinacetin,1TMS,isomer #4	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	3365.7	Semi standard non polar	33892256
Spinacetin,2TMS,isomer #1	COC1=CC(C2=C(O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	3311.3	Semi standard non polar	33892256
Spinacetin,2TMS,isomer #2	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	3265.3	Semi standard non polar	33892256
Spinacetin,2TMS,isomer #3	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	3277.1	Semi standard non polar	33892256
Spinacetin,2TMS,isomer #4	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	3251.8	Semi standard non polar	33892256
Spinacetin,2TMS,isomer #5	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	3231.2	Semi standard non polar	33892256
Spinacetin,2TMS,isomer #6	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	3306.6	Semi standard non polar	33892256
Spinacetin,3TMS,isomer #1	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	3185.1	Semi standard non polar	33892256
Spinacetin,3TMS,isomer #2	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	3187.1	Semi standard non polar	33892256
Spinacetin,3TMS,isomer #3	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	3153.0	Semi standard non polar	33892256
Spinacetin,3TMS,isomer #4	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	3190.9	Semi standard non polar	33892256
Spinacetin,4TMS,isomer #1	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	3169.3	Semi standard non polar	33892256
Spinacetin,1TBDMS,isomer #1	COC1=CC(C2=C(O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	3651.6	Semi standard non polar	33892256
Spinacetin,1TBDMS,isomer #2	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	3607.2	Semi standard non polar	33892256
Spinacetin,1TBDMS,isomer #3	COC1=CC(C2=C(O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	3663.7	Semi standard non polar	33892256
Spinacetin,1TBDMS,isomer #4	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	3626.5	Semi standard non polar	33892256
Spinacetin,2TBDMS,isomer #1	COC1=CC(C2=C(O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	3821.8	Semi standard non polar	33892256
Spinacetin,2TBDMS,isomer #2	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	3773.9	Semi standard non polar	33892256
Spinacetin,2TBDMS,isomer #3	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	3800.4	Semi standard non polar	33892256
Spinacetin,2TBDMS,isomer #4	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	3776.5	Semi standard non polar	33892256
Spinacetin,2TBDMS,isomer #5	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	3736.3	Semi standard non polar	33892256
Spinacetin,2TBDMS,isomer #6	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	3805.9	Semi standard non polar	33892256
Spinacetin,3TBDMS,isomer #1	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	3943.2	Semi standard non polar	33892256
Spinacetin,3TBDMS,isomer #2	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	3954.7	Semi standard non polar	33892256
Spinacetin,3TBDMS,isomer #3	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	3873.2	Semi standard non polar	33892256
Spinacetin,3TBDMS,isomer #4	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	3905.1	Semi standard non polar	33892256
Spinacetin,4TBDMS,isomer #1	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4012.4	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 - Spinacetin GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-0519000000-c25e35c11f659f349541	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin GC-MS (4 TMS) - 70eV, Positive	splash10-0300-2235279000-10c0fd00403347619b2c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 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 - Spinacetin 10V, Positive-QTOF	splash10-0002-0009000000-957ac4e433fc6b2751f9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 20V, Positive-QTOF	splash10-0002-0009000000-c5e43db3ff565826a4c5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 40V, Positive-QTOF	splash10-0v09-1942000000-410380ec6e1f5aa8fe81	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 10V, Negative-QTOF	splash10-0002-0009000000-8b0f4a90bb9df4c8f6f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 20V, Negative-QTOF	splash10-0002-0129000000-82d2243f997d5f5cf90c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 40V, Negative-QTOF	splash10-00di-5792000000-066b1710964e99631eb3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 10V, Negative-QTOF	splash10-0002-0009000000-4173ab4cf400ed4c2037	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 20V, Negative-QTOF	splash10-0002-0319000000-e23d4c458c94f7ee3d47	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 40V, Negative-QTOF	splash10-01b9-1912000000-edd4ca9a2a915e71139b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 10V, Positive-QTOF	splash10-0002-0009000000-24b80c82c41a998b9ea5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 20V, Positive-QTOF	splash10-0002-0009000000-f2ca7ea72a8b60e044db	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 40V, Positive-QTOF	splash10-00ls-1912000000-9df995d5cf27a949ebb4	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Spinacetin

METLIN ID

Not Available

PubChem Compound

5321435

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Spinacetin (HMDB0030587)

MOL for HMDB0030587 (Spinacetin)

3D MOL for HMDB0030587 (Spinacetin)

3D SDF for HMDB0030587 (Spinacetin)

3D-SDF for HMDB0030587 (Spinacetin)

PDB for HMDB0030587 (Spinacetin)

3D PDB for HMDB0030587 (Spinacetin)

SMILES for HMDB0030587 (Spinacetin)

INCHI for HMDB0030587 (Spinacetin)

Structure for HMDB0030587 (Spinacetin)

3D Structure for HMDB0030587 (Spinacetin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra