Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:39:25 UTC

Update Date

2022-03-07 02:55:44 UTC

HMDB ID

HMDB0038356

Secondary Accession Numbers

HMDB38356

Metabolite Identification

Common Name

Sideritiflavone

Description

Sideritiflavone belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. Thus, sideritiflavone is considered to be a flavonoid. Sideritiflavone has been detected, but not quantified in, a few different foods, such as herbs and spices, peppermints (Mentha X piperita), and spearmints (Mentha spicata). This could make sideritiflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Sideritiflavone.

Structure

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


  Mrv0541 05061310242D          

 26 28  0  0  0  0            999 V2000
    2.8579    0.0000    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    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
   -1.4289    0.0000    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
   -3.5724    2.0625    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
   -1.4289    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  2  0  0  0  0
 22 14  1  0  0  0  0
 23  1  1  0  0  0  0
 23 16  1  0  0  0  0
 24  2  1  0  0  0  0
 24 17  1  0  0  0  0
 25  3  1  0  0  0  0
 25 18  1  0  0  0  0
 26 12  1  0  0  0  0
 26 15  1  0  0  0  0
M  END

HMDB0038356
     RDKit          3D
Sideritiflavone
 42 44  0  0  0  0  0  0  0  0999 V2000
   -4.3882   -1.6931    1.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8400   -1.5434    0.4613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917   -0.5914    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230    0.6305   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6580    0.9749   -0.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4161    1.5715    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939    1.6317   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466    2.8295   -1.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0436    1.3578   -0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0676    2.2691   -0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3527    3.3936   -1.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640    1.8667   -0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    0.6260   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9907    0.1891   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536   -1.0856    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5406   -1.5445    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391   -0.7243    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9213   -1.2263    0.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4023    0.5424   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4310    1.4210   -0.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877    0.9665   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326   -0.1847   -0.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333    0.0957   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470   -0.8757    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826   -2.1103    0.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726   -3.0966   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6578   -2.0568    2.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1622   -2.5070    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8697   -0.7984    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7883    2.5387    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8402    1.6926    1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3089    0.9296    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326    3.6401   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118    2.5865   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3993   -1.7337    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7665   -2.5348    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000   -0.6518    0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3861    1.1878   -0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9390    1.9810   -0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892   -3.3186   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654   -2.6365   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   -4.0086    0.0592 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
  4  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 13 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24  3  1  0
 23  9  1  0
 21 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
 12 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 26 40  1  0
 26 41  1  0
 26 42  1  0
M  END


  Mrv0541 05061310242D          

 26 28  0  0  0  0            999 V2000
    2.8579    0.0000    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    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
   -1.4289    0.0000    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
   -3.5724    2.0625    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
   -1.4289    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  2  0  0  0  0
 22 14  1  0  0  0  0
 23  1  1  0  0  0  0
 23 16  1  0  0  0  0
 24  2  1  0  0  0  0
 24 17  1  0  0  0  0
 25  3  1  0  0  0  0
 25 18  1  0  0  0  0
 26 12  1  0  0  0  0
 26 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038356

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C(OC)=C2OC(=CC(=O)C2=C1O)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O8/c1-23-16-14(22)13-11(21)7-12(8-4-5-9(19)10(20)6-8)26-15(13)17(24-2)18(16)25-3/h4-7,19-20,22H,1-3H3

> <INCHI_KEY>
UWNUJPINKMRKKR-UHFFFAOYSA-N

> <FORMULA>
C18H16O8

> <MOLECULAR_WEIGHT>
360.3148

> <EXACT_MASS>
360.084517488

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.59241117336937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7,8-trimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.2336753366666664

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.708373205243708

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.655933721851039

> <JCHEM_PKA_STRONGEST_BASIC>
-4.291548198005093

> <JCHEM_POLAR_SURFACE_AREA>
114.68000000000002

> <JCHEM_REFRACTIVITY>
92.3035

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sideritiflavone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038356
     RDKit          3D
Sideritiflavone
 42 44  0  0  0  0  0  0  0  0999 V2000
   -4.3882   -1.6931    1.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8400   -1.5434    0.4613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917   -0.5914    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230    0.6305   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6580    0.9749   -0.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4161    1.5715    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939    1.6317   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466    2.8295   -1.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0436    1.3578   -0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0676    2.2691   -0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3527    3.3936   -1.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640    1.8667   -0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    0.6260   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9907    0.1891   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536   -1.0856    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5406   -1.5445    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391   -0.7243    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9213   -1.2263    0.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4023    0.5424   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4310    1.4210   -0.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877    0.9665   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326   -0.1847   -0.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333    0.0957   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470   -0.8757    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826   -2.1103    0.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726   -3.0966   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6578   -2.0568    2.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1622   -2.5070    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8697   -0.7984    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7883    2.5387    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8402    1.6926    1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3089    0.9296    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326    3.6401   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118    2.5865   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3993   -1.7337    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7665   -2.5348    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000   -0.6518    0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3861    1.1878   -0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9390    1.9810   -0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892   -3.3186   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654   -2.6365   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   -4.0086    0.0592 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
  4  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 13 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24  3  1  0
 23  9  1  0
 21 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
 12 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 26 40  1  0
 26 41  1  0
 26 42  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       5.335   0.000   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       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668   3.850   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      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   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  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    8   10                                                       
CONECT    7   11   12                                                       
CONECT    8    4    6   12                                                  
CONECT    9    5   10   19                                                  
CONECT   10    6    9   20                                                  
CONECT   11    7   13   21                                                  
CONECT   12    7    8   26                                                  
CONECT   13   11   14   15                                                  
CONECT   14   13   16   22                                                  
CONECT   15   13   17   26                                                  
CONECT   16   14   18   23                                                  
CONECT   17   15   18   24                                                  
CONECT   18   16   17   25                                                  
CONECT   19    9                                                            
CONECT   20   10                                                            
CONECT   21   11                                                            
CONECT   22   14                                                            
CONECT   23    1   16                                                       
CONECT   24    2   17                                                       
CONECT   25    3   18                                                       
CONECT   26   12   15                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0038356
HETATM    1  C1  UNL     1      -4.388  -1.693   1.738  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.840  -1.543   0.461  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.892  -0.591   0.119  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.323   0.631  -0.330  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.658   0.975  -0.463  1.00  0.00           O  
HETATM    6  C4  UNL     1      -5.416   1.572   0.563  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.394   1.632  -0.691  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.847   2.829  -1.131  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.044   1.358  -0.584  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.068   2.269  -0.911  1.00  0.00           C  
HETATM   11  O4  UNL     1      -0.353   3.394  -1.324  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.264   1.867  -0.757  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.614   0.626  -0.302  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.991   0.189  -0.134  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.254  -1.086   0.333  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.541  -1.544   0.508  1.00  0.00           C  
HETATM   17  C13 UNL     1       5.639  -0.724   0.214  1.00  0.00           C  
HETATM   18  O5  UNL     1       6.921  -1.226   0.405  1.00  0.00           O  
HETATM   19  C14 UNL     1       5.402   0.542  -0.250  1.00  0.00           C  
HETATM   20  O6  UNL     1       6.431   1.421  -0.565  1.00  0.00           O  
HETATM   21  C15 UNL     1       4.088   0.966  -0.412  1.00  0.00           C  
HETATM   22  O7  UNL     1       0.633  -0.185  -0.011  1.00  0.00           O  
HETATM   23  C16 UNL     1      -0.633   0.096  -0.120  1.00  0.00           C  
HETATM   24  C17 UNL     1      -1.547  -0.876   0.230  1.00  0.00           C  
HETATM   25  O8  UNL     1      -1.083  -2.110   0.684  1.00  0.00           O  
HETATM   26  C18 UNL     1      -0.873  -3.097  -0.338  1.00  0.00           C  
HETATM   27  H1  UNL     1      -3.658  -2.057   2.491  1.00  0.00           H  
HETATM   28  H2  UNL     1      -5.162  -2.507   1.662  1.00  0.00           H  
HETATM   29  H3  UNL     1      -4.870  -0.798   2.142  1.00  0.00           H  
HETATM   30  H4  UNL     1      -5.788   2.539   0.168  1.00  0.00           H  
HETATM   31  H5  UNL     1      -4.840   1.693   1.502  1.00  0.00           H  
HETATM   32  H6  UNL     1      -6.309   0.930   0.722  1.00  0.00           H  
HETATM   33  H7  UNL     1      -2.433   3.640  -1.425  1.00  0.00           H  
HETATM   34  H8  UNL     1       2.012   2.586  -1.016  1.00  0.00           H  
HETATM   35  H9  UNL     1       2.399  -1.734   0.565  1.00  0.00           H  
HETATM   36  H10 UNL     1       4.766  -2.535   0.871  1.00  0.00           H  
HETATM   37  H11 UNL     1       7.700  -0.652   0.199  1.00  0.00           H  
HETATM   38  H12 UNL     1       7.386   1.188  -0.475  1.00  0.00           H  
HETATM   39  H13 UNL     1       3.939   1.981  -0.784  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.889  -3.319  -0.755  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.265  -2.636  -1.170  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.409  -4.009   0.059  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5    7
CONECT    5    6
CONECT    6   30   31   32
CONECT    7    8    9    9
CONECT    8   33
CONECT    9   10   23
CONECT   10   11   11   12
CONECT   12   13   13   34
CONECT   13   14   22
CONECT   14   15   15   21
CONECT   15   16   35
CONECT   16   17   17   36
CONECT   17   18   19
CONECT   18   37
CONECT   19   20   21   21
CONECT   20   38
CONECT   21   39
CONECT   22   23
CONECT   23   24   24
CONECT   24   25
CONECT   25   26
CONECT   26   40   41   42
END

HMDB0038356
     RDKit          3D
Sideritiflavone
 42 44  0  0  0  0  0  0  0  0999 V2000
   -4.3882   -1.6931    1.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8400   -1.5434    0.4613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917   -0.5914    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230    0.6305   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6580    0.9749   -0.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4161    1.5715    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939    1.6317   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466    2.8295   -1.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0436    1.3578   -0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0676    2.2691   -0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3527    3.3936   -1.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640    1.8667   -0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    0.6260   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9907    0.1891   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536   -1.0856    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5406   -1.5445    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391   -0.7243    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9213   -1.2263    0.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4023    0.5424   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4310    1.4210   -0.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877    0.9665   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326   -0.1847   -0.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333    0.0957   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470   -0.8757    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826   -2.1103    0.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726   -3.0966   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6578   -2.0568    2.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1622   -2.5070    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8697   -0.7984    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7883    2.5387    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8402    1.6926    1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3089    0.9296    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326    3.6401   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118    2.5865   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3993   -1.7337    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7665   -2.5348    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000   -0.6518    0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3861    1.1878   -0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9390    1.9810   -0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892   -3.3186   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654   -2.6365   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   -4.0086    0.0592 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
  4  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 13 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24  3  1  0
 23  9  1  0
 21 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
 12 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 26 40  1  0
 26 41  1  0
 26 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(3,4-Dihydroxyphenyl)-5-hydroxy-6,7,8-trimethoxy-4H-1-benzopyran-4-one	HMDB
3',4',5-Trihydroxy-6,7,8-trimethoxyflavone	HMDB
5,3',4'-Trihydroxy-6,7,8-trimethoxyflavone	HMDB
Sideritoflavone	HMDB

Chemical Formula

C₁₈H₁₆O₈

Average Molecular Weight

360.3148

Monoisotopic Molecular Weight

360.084517488

IUPAC Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7,8-trimethoxy-4H-chromen-4-one

Traditional Name

sideritiflavone

CAS Registry Number

70360-12-2

SMILES

COC1=C(OC)C(OC)=C2OC(=CC(=O)C2=C1O)C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C18H16O8/c1-23-16-14(22)13-11(21)7-12(8-4-5-9(19)10(20)6-8)26-15(13)17(24-2)18(16)25-3/h4-7,19-20,22H,1-3H3

InChI Key

UWNUJPINKMRKKR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

8-O-methylated flavonoids

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111471 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038356)

Cellular substructure

Membrane (HMDB: HMDB0038356)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038356)

Source

Exogenous

Food

Food (HMDB: HMDB0038356)

Herb and spice

Herb

Peppermint (FooDB: FOOD00113)
Spearmint (FooDB: FOOD00112)

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0038356)

Not Available

EC 1.1.1.21 (aldehyde reductase) inhibitor (HMDB: HMDB0038356)

Nutrient

Nutrient (HMDB: HMDB0038356)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	197 - 198 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	328.5 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	0.067 g/L	ALOGPS
logP	2.65	ALOGPS
logP	2.23	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.66	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	114.68 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	92.3 m³·mol⁻¹	ChemAxon
Polarizability	35.59 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]+	184.897	31661259
DarkChem	[M-H]-	186.237	31661259
DeepCCS	[M+H]+	185.858	30932474
DeepCCS	[M-H]-	183.5	30932474
DeepCCS	[M-2H]-	217.62	30932474
DeepCCS	[M+Na]+	192.848	30932474
AllCCS	[M+H]+	182.7	32859911
AllCCS	[M+H-H2O]+	179.5	32859911
AllCCS	[M+NH4]+	185.6	32859911
AllCCS	[M+Na]+	186.5	32859911
AllCCS	[M-H]-	183.7	32859911
AllCCS	[M+Na-2H]-	183.3	32859911
AllCCS	[M+HCOO]-	183.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sideritiflavone	COC1=C(OC)C(OC)=C2OC(=CC(=O)C2=C1O)C1=CC(O)=C(O)C=C1	5083.7	Standard polar	33892256
Sideritiflavone	COC1=C(OC)C(OC)=C2OC(=CC(=O)C2=C1O)C1=CC(O)=C(O)C=C1	3389.4	Standard non polar	33892256
Sideritiflavone	COC1=C(OC)C(OC)=C2OC(=CC(=O)C2=C1O)C1=CC(O)=C(O)C=C1	3311.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sideritiflavone,1TMS,isomer #1	COC1=C(OC)C(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1OC	3297.5	Semi standard non polar	33892256
Sideritiflavone,1TMS,isomer #2	COC1=C(OC)C(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1OC	3374.0	Semi standard non polar	33892256
Sideritiflavone,1TMS,isomer #3	COC1=C(OC)C(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1OC	3380.0	Semi standard non polar	33892256
Sideritiflavone,2TMS,isomer #1	COC1=C(OC)C(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1OC	3322.7	Semi standard non polar	33892256
Sideritiflavone,2TMS,isomer #2	COC1=C(OC)C(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1OC	3301.2	Semi standard non polar	33892256
Sideritiflavone,2TMS,isomer #3	COC1=C(OC)C(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1OC	3293.8	Semi standard non polar	33892256
Sideritiflavone,3TMS,isomer #1	COC1=C(OC)C(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1OC	3217.5	Semi standard non polar	33892256
Sideritiflavone,1TBDMS,isomer #1	COC1=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1OC	3561.7	Semi standard non polar	33892256
Sideritiflavone,1TBDMS,isomer #2	COC1=C(OC)C(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1OC	3587.6	Semi standard non polar	33892256
Sideritiflavone,1TBDMS,isomer #3	COC1=C(OC)C(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1OC	3601.5	Semi standard non polar	33892256
Sideritiflavone,2TBDMS,isomer #1	COC1=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1OC	3784.2	Semi standard non polar	33892256
Sideritiflavone,2TBDMS,isomer #2	COC1=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1OC	3743.4	Semi standard non polar	33892256
Sideritiflavone,2TBDMS,isomer #3	COC1=C(OC)C(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1OC	3743.7	Semi standard non polar	33892256
Sideritiflavone,3TBDMS,isomer #1	COC1=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1OC	3886.8	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 - Sideritiflavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-0119000000-d661f929d6e7c6e1e2a6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sideritiflavone GC-MS (3 TMS) - 70eV, Positive	splash10-03di-1030190000-da25a150ef664eff6f06	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sideritiflavone 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 - Sideritiflavone 10V, Positive-QTOF	splash10-03di-0009000000-341009b391d78207b8af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sideritiflavone 20V, Positive-QTOF	splash10-03di-0009000000-0f73369acc39d5f93764	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sideritiflavone 40V, Positive-QTOF	splash10-0cfr-2977000000-3274aff2824af897c04a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sideritiflavone 10V, Negative-QTOF	splash10-0a4i-0009000000-9bdb314df607331460dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sideritiflavone 20V, Negative-QTOF	splash10-0a4l-0019000000-4a242a4a1e57df1b5552	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sideritiflavone 40V, Negative-QTOF	splash10-00di-9271000000-f83431b833cacf2df46e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sideritiflavone 10V, Negative-QTOF	splash10-0a4i-0009000000-1b2458f70b43c2827ff8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sideritiflavone 20V, Negative-QTOF	splash10-0aou-0009000000-3415977c64a46461f5ee	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sideritiflavone 10V, Positive-QTOF	splash10-03di-0009000000-ef0e36da9abfe27aa076	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sideritiflavone 20V, Positive-QTOF	splash10-03di-0009000000-c383b2e8879413a775be	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sideritiflavone 40V, Positive-QTOF	splash10-00ks-0249000000-439492fde1587ad3646e	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

FDB017693

KNApSAcK ID

C00003927

Chemspider ID

136978

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

155493

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1867571

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 Sideritiflavone (HMDB0038356)

MOL for HMDB0038356 (Sideritiflavone)

3D MOL for HMDB0038356 (Sideritiflavone)

3D SDF for HMDB0038356 (Sideritiflavone)

3D-SDF for HMDB0038356 (Sideritiflavone)

PDB for HMDB0038356 (Sideritiflavone)

3D PDB for HMDB0038356 (Sideritiflavone)

SMILES for HMDB0038356 (Sideritiflavone)

INCHI for HMDB0038356 (Sideritiflavone)

Structure for HMDB0038356 (Sideritiflavone)

3D Structure for HMDB0038356 (Sideritiflavone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra