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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-16 04:55:37 UTC

Update Date

2020-04-07 15:23:45 UTC

HMDB ID

HMDB0128577

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Salvigenin

Description

Salvigenin, also known as psathyrotin or 7-O-methylpectolinarigenin, is a member of the class of compounds known as 7-O-methylated flavonoids. 7-O-Methylated flavonoids are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, salvigenin is considered to be a flavonoid lipid molecule. Salvigenin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Salvigenin has been detected, but not quantified in, several different foods, such as rosemaries, mandarin orange (clementine, tangerine), common sages, sweet basils, and peppermints. This could make salvigenin a potential biomarker for the consumption of these foods. BioTransformer predicts that salvigenin is a product of tetramethylscutellarein metabolism via an O-dealkylation reaction catalyzed by CYP1A2, CYP2C9, CYP2C19, CYP2D6, CYP2E1, and CYP3A4 enzymes (PMID: 30612223 ).

Structure

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

HMDB0128577
     RDKit          3D
Salvigenin
 40 42  0  0  0  0  0  0  0  0999 V2000
    7.0815    0.9818    1.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2968    1.2766    0.7111 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9564    0.9219    0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823    0.3000    1.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514   -0.0465    1.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483    0.2140    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8454   -0.1162    0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132   -0.7279    1.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287   -1.0210    1.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7164   -1.5830    2.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7929   -0.6914    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1330   -0.9716    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320   -1.5864    1.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7928   -0.6370   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1348   -0.9160   -0.8969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1379    0.0093   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000   -0.0231   -1.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7152    0.3326   -2.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448    0.9621   -4.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400    0.2670   -1.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887   -0.0785   -0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620    0.1783   -0.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385    0.8391   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681    1.1876   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1421    1.2479    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9762   -0.1203    2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6049    1.5241    2.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0544    0.1099    2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452   -0.5235    2.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246   -1.0031    2.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8137   -1.7825    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1096   -0.5646   -0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1920    0.8776   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9119    0.3703    0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867    0.2010   -4.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3687    1.7796   -3.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801    1.4642   -4.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632    0.7455   -2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322    1.0624   -1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5594    1.6740   -1.2261 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
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
  6 23  1  0
 23 24  2  0
 24  3  1  0
 22  7  1  0
 21 11  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  8 30  1  0
 13 31  1  0
 16 32  1  0
 16 33  1  0
 16 34  1  0
 19 35  1  0
 19 36  1  0
 19 37  1  0
 20 38  1  0
 23 39  1  0
 24 40  1  0
M  END

  Mrv1652309042000412D          

 24 26  0  0  0  0            999 V2000
    3.9296    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  2  0  0  0  0
 13 10  1  0  0  0  0
 14  9  2  0  0  0  0
 15  9  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 15  2  0  0  0  0
 18 17  1  0  0  0  0
 19 12  2  0  0  0  0
 20 17  1  0  0  0  0
 21  1  1  0  0  0  0
 21 11  1  0  0  0  0
 22  2  1  0  0  0  0
 22 15  1  0  0  0  0
 23  3  1  0  0  0  0
 23 18  1  0  0  0  0
 24 13  1  0  0  0  0
 24 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0128577

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)13-8-12(19)16-14(24-13)9-15(22-2)18(23-3)17(16)20/h4-9,20H,1-3H3

> <INCHI_KEY>
QCDYOIZVELGOLZ-UHFFFAOYSA-N

> <FORMULA>
C18H16O6

> <MOLECULAR_WEIGHT>
328.316

> <EXACT_MASS>
328.094688244

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
33.962572508315965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
2.84080598

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.217635169169874

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.936979593465546

> <JCHEM_PKA_STRONGEST_BASIC>
-4.377812474459346

> <JCHEM_POLAR_SURFACE_AREA>
74.22000000000001

> <JCHEM_REFRACTIVITY>
88.3417

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
salvigenin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0128577
     RDKit          3D
Salvigenin
 40 42  0  0  0  0  0  0  0  0999 V2000
    7.0815    0.9818    1.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2968    1.2766    0.7111 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9564    0.9219    0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823    0.3000    1.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514   -0.0465    1.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483    0.2140    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8454   -0.1162    0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132   -0.7279    1.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287   -1.0210    1.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7164   -1.5830    2.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7929   -0.6914    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1330   -0.9716    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320   -1.5864    1.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7928   -0.6370   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1348   -0.9160   -0.8969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1379    0.0093   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000   -0.0231   -1.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7152    0.3326   -2.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448    0.9621   -4.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400    0.2670   -1.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887   -0.0785   -0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620    0.1783   -0.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385    0.8391   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681    1.1876   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1421    1.2479    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9762   -0.1203    2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6049    1.5241    2.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0544    0.1099    2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452   -0.5235    2.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246   -1.0031    2.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8137   -1.7825    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1096   -0.5646   -0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1920    0.8776   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9119    0.3703    0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867    0.2010   -4.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3687    1.7796   -3.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801    1.4642   -4.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632    0.7455   -2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322    1.0624   -1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5594    1.6740   -1.2261 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
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
  6 23  1  0
 23 24  2  0
 24  3  1  0
 22  7  1  0
 21 11  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  8 30  1  0
 13 31  1  0
 16 32  1  0
 16 33  1  0
 16 34  1  0
 19 35  1  0
 19 36  1  0
 19 37  1  0
 20 38  1  0
 23 39  1  0
 24 40  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0       7.335   2.695   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.335   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.335  -1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.000   2.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.334   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.334   3.465   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.668   1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.667  -1.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.334   1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.000   1.155   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.668   2.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.667  -1.925   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.667   0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.001   0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.668   0.385   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.001  -1.155   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.334  -1.925   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.668  -1.155   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.667  -3.465   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.334  -3.465   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.002   3.465   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -6.002   1.155   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -6.002  -1.925   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.667   1.155   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4    6   10                                                       
CONECT    5    7   10                                                       
CONECT    6    4   11                                                       
CONECT    7    5   11                                                       
CONECT    8   12   13                                                       
CONECT    9   14   15                                                       
CONECT   10    4    5   13                                                  
CONECT   11    6    7   21                                                  
CONECT   12    8   16   19                                                  
CONECT   13    8   10   24                                                  
CONECT   14    9   16   24                                                  
CONECT   15    9   18   22                                                  
CONECT   16   12   14   17                                                  
CONECT   17   16   18   20                                                  
CONECT   18   15   17   23                                                  
CONECT   19   12                                                            
CONECT   20   17                                                            
CONECT   21    1   11                                                       
CONECT   22    2   15                                                       
CONECT   23    3   18                                                       
CONECT   24   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0128577
HETATM    1  C1  UNL     1       7.082   0.982   1.853  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.297   1.277   0.711  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.956   0.922   0.749  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.382   0.300   1.855  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.051  -0.047   1.879  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.248   0.214   0.805  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.845  -0.116   0.749  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.213  -0.728   1.796  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.129  -1.021   1.689  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.716  -1.583   2.647  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.793  -0.691   0.537  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.133  -0.972   0.403  1.00  0.00           C  
HETATM   13  O3  UNL     1      -3.832  -1.586   1.417  1.00  0.00           O  
HETATM   14  C11 UNL     1      -3.793  -0.637  -0.758  1.00  0.00           C  
HETATM   15  O4  UNL     1      -5.135  -0.916  -0.897  1.00  0.00           O  
HETATM   16  C12 UNL     1      -6.138   0.009  -0.506  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.100  -0.023  -1.774  1.00  0.00           C  
HETATM   18  O5  UNL     1      -3.715   0.333  -2.957  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.045   0.962  -4.022  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.740   0.267  -1.650  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.089  -0.078  -0.470  1.00  0.00           C  
HETATM   22  O6  UNL     1       0.162   0.178  -0.333  1.00  0.00           O  
HETATM   23  C17 UNL     1       2.839   0.839  -0.298  1.00  0.00           C  
HETATM   24  C18 UNL     1       4.168   1.188  -0.328  1.00  0.00           C  
HETATM   25  H1  UNL     1       8.142   1.248   1.728  1.00  0.00           H  
HETATM   26  H2  UNL     1       6.976  -0.120   2.047  1.00  0.00           H  
HETATM   27  H3  UNL     1       6.605   1.524   2.705  1.00  0.00           H  
HETATM   28  H4  UNL     1       5.054   0.110   2.689  1.00  0.00           H  
HETATM   29  H5  UNL     1       2.645  -0.524   2.747  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.725  -1.003   2.732  1.00  0.00           H  
HETATM   31  H7  UNL     1      -4.814  -1.783   1.298  1.00  0.00           H  
HETATM   32  H8  UNL     1      -7.110  -0.565  -0.517  1.00  0.00           H  
HETATM   33  H9  UNL     1      -6.192   0.878  -1.209  1.00  0.00           H  
HETATM   34  H10 UNL     1      -5.912   0.370   0.521  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.487   0.201  -4.608  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.369   1.780  -3.697  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.780   1.464  -4.715  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.163   0.746  -2.422  1.00  0.00           H  
HETATM   39  H15 UNL     1       2.232   1.062  -1.170  1.00  0.00           H  
HETATM   40  H16 UNL     1       4.559   1.674  -1.226  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   28
CONECT    5    6    6   29
CONECT    6    7   23
CONECT    7    8    8   22
CONECT    8    9   30
CONECT    9   10   10   11
CONECT   11   12   12   21
CONECT   12   13   14
CONECT   13   31
CONECT   14   15   17   17
CONECT   15   16
CONECT   16   32   33   34
CONECT   17   18   20
CONECT   18   19
CONECT   19   35   36   37
CONECT   20   21   21   38
CONECT   21   22
CONECT   23   24   24   39
CONECT   24   40
END

HMDB0128577
     RDKit          3D
Salvigenin
 40 42  0  0  0  0  0  0  0  0999 V2000
    7.0815    0.9818    1.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2968    1.2766    0.7111 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9564    0.9219    0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823    0.3000    1.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514   -0.0465    1.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483    0.2140    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8454   -0.1162    0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132   -0.7279    1.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287   -1.0210    1.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7164   -1.5830    2.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7929   -0.6914    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1330   -0.9716    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320   -1.5864    1.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7928   -0.6370   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1348   -0.9160   -0.8969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1379    0.0093   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000   -0.0231   -1.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7152    0.3326   -2.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448    0.9621   -4.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400    0.2670   -1.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887   -0.0785   -0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620    0.1783   -0.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385    0.8391   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681    1.1876   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1421    1.2479    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9762   -0.1203    2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6049    1.5241    2.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0544    0.1099    2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452   -0.5235    2.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246   -1.0031    2.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8137   -1.7825    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1096   -0.5646   -0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1920    0.8776   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9119    0.3703    0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867    0.2010   -4.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3687    1.7796   -3.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801    1.4642   -4.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632    0.7455   -2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322    1.0624   -1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5594    1.6740   -1.2261 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
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
  6 23  1  0
 23 24  2  0
 24  3  1  0
 22  7  1  0
 21 11  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  8 30  1  0
 13 31  1  0
 16 32  1  0
 16 33  1  0
 16 34  1  0
 19 35  1  0
 19 36  1  0
 19 37  1  0
 20 38  1  0
 23 39  1  0
 24 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Hydroxy-6,7,4'-trimethoxyflavone	HMDB
7-O-Methylpectolinarigenin	HMDB
Psathyrotin	HMDB
5-Hydroxy-4',6,7-trimethoxyflavone	HMDB
5-Hydroxy-6,7,4'-trimethoxy-flavone	MeSH
5-Desmethyltetraraethylscutellarein	HMDB
5-Hydroxy-4’,6,7-trimethoxyflavone	HMDB
5-Hydroxy-6,7,4’-trimethoxyflavone	HMDB
5-Hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one	HMDB
Salvigenin	HMDB

Chemical Formula

C₁₈H₁₆O₆

Average Molecular Weight

328.316

Monoisotopic Molecular Weight

328.094688244

IUPAC Name

5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

Traditional Name

salvigenin

CAS Registry Number

19103-54-9

SMILES

COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC)C=C2O1

InChI Identifier

InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)13-8-12(19)16-14(24-13)9-15(22-2)18(23-3)17(16)20/h4-9,20H,1-3H3

InChI Key

QCDYOIZVELGOLZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

7-O-methylated flavonoids

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111166 )

Ontology

Not Available

Endogenous (HMDB: HMDB0128577)

Plant

Plant (HMDB: HMDB0128577)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Vegetable

Cabbage

Onion-family vegetable

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
Walnut (FooDB: FOOD00608)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)

Cereal and cereal product

Cereal

Cereal product

Pasta (FooDB: FOOD00273)
Bulgur (FooDB: FOOD00741)
Semolina (FooDB: FOOD00745)
Flour (FooDB: FOOD00799)

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Soy sauce (FooDB: FOOD00694)
Miso (FooDB: FOOD00695)
Tofu (FooDB: FOOD00696)
Soy milk (FooDB: FOOD00736)
Soy cream (FooDB: FOOD00784)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.36	ALOGPS
logP	2.84	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	7.94	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	74.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	88.34 m³·mol⁻¹	ChemAxon
Polarizability	33.96 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]+	178.077	31661259
DarkChem	[M-H]-	180.339	31661259
DeepCCS	[M+H]+	174.518	30932474
DeepCCS	[M-H]-	172.16	30932474
DeepCCS	[M-2H]-	206.014	30932474
DeepCCS	[M+Na]+	181.241	30932474
AllCCS	[M+H]+	176.8	32859911
AllCCS	[M+H-H2O]+	173.3	32859911
AllCCS	[M+NH4]+	180.0	32859911
AllCCS	[M+Na]+	180.9	32859911
AllCCS	[M-H]-	178.8	32859911
AllCCS	[M+Na-2H]-	178.3	32859911
AllCCS	[M+HCOO]-	177.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Salvigenin	COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC)C=C2O1	4560.5	Standard polar	33892256
Salvigenin	COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC)C=C2O1	3121.7	Standard non polar	33892256
Salvigenin	COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC)C=C2O1	3254.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Salvigenin,1TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(OC)C=C3O2)C=C1	3208.7	Semi standard non polar	33892256
Salvigenin,1TBDMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(OC)C=C3O2)C=C1	3429.5	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 - Salvigenin GC-MS (1 TMS) - 70eV, Positive	splash10-0079-2229000000-6c0fd3416c87578ce057	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvigenin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gxt-0869000000-50a557c0d5ad4d18614f	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvigenin 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 - Salvigenin 10V, Positive-QTOF	splash10-004i-0009000000-980d994d1105d76a2ab6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvigenin 20V, Positive-QTOF	splash10-004i-0019000000-f66791281c7d6409bcb2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvigenin 40V, Positive-QTOF	splash10-001j-0491000000-7967c3bf61c1843cc79c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvigenin 10V, Negative-QTOF	splash10-004i-0009000000-7e3a90fd62d6b2a4d6c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvigenin 20V, Negative-QTOF	splash10-004i-0029000000-18541d8859acff15e7af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvigenin 40V, Negative-QTOF	splash10-02ai-2391000000-bda8fd9173a6ecb7ef40	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvigenin 10V, Negative-QTOF	splash10-004i-0009000000-955868728229e2829941	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvigenin 20V, Negative-QTOF	splash10-01u0-0049000000-88d12f5f34bfc8bf9fbc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvigenin 10V, Positive-QTOF	splash10-004i-0009000000-469c8ff76acf89a49db2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvigenin 20V, Positive-QTOF	splash10-004i-0009000000-b1d1da4246ee5f0dbb74	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvigenin 40V, Positive-QTOF	splash10-000i-0293000000-675222b22b476fe44872	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB006184

KNApSAcK ID

C00003840

Chemspider ID

141666

KEGG Compound ID

Not Available

BioCyc ID

CPD-15477

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

161271

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

Djoumbou-Feunang Y, Fiamoncini J, Gil-de-la-Fuente A, Greiner R, Manach C, Wishart DS: BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification. J Cheminform. 2019 Jan 5;11(1):2. doi: 10.1186/s13321-018-0324-5. [PubMed:30612223 ]

Showing metabocard for Salvigenin (HMDB0128577)

MOL for HMDB0128577 (Salvigenin)

3D MOL for HMDB0128577 (Salvigenin)

3D SDF for HMDB0128577 (Salvigenin)

3D-SDF for HMDB0128577 (Salvigenin)

PDB for HMDB0128577 (Salvigenin)

3D PDB for HMDB0128577 (Salvigenin)

SMILES for HMDB0128577 (Salvigenin)

INCHI for HMDB0128577 (Salvigenin)

Structure for HMDB0128577 (Salvigenin)

3D Structure for HMDB0128577 (Salvigenin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra