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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:27:30 UTC

Update Date

2022-03-07 02:54:31 UTC

HMDB ID

HMDB0035465

Secondary Accession Numbers

HMDB35465

Metabolite Identification

Common Name

6,8-Di-O-methylaverufin

Description

6,8-Di-O-methylaverufin belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. 6,8-Di-O-methylaverufin has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make 6,8-di-O-methylaverufin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6,8-Di-O-methylaverufin.

Structure

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

  Mrv0541 02241211252D          

 29 33  0  0  0  0            999 V2000
   -1.0673    0.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590    0.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977    0.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    0.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115   -0.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115    0.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130    1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115    1.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9267    0.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 17 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0035465
     RDKit          3D
6,8-Di-O-methylaverufin
 49 53  0  0  0  0  0  0  0  0999 V2000
   -7.2185    1.1810    1.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9374    1.4594    1.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395    1.0073    1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9648    0.3179   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8917   -0.1258   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0327   -0.8076   -1.9043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2636   -1.1248   -2.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164    0.1287   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656    0.8146    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5779    1.2598    1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226    1.1027    1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9567    1.7240    2.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    0.6343    0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    0.9037    1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715    0.4838    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213   -0.2023   -0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -0.4940   -1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715   -1.1689   -2.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340   -0.0541   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427   -0.3316   -0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951   -0.9564   -2.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503   -0.6338   -1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997   -1.9263   -0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475   -1.8875   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6023   -0.6602    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7658    0.5185    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6342    1.7752    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728    0.7316    1.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4067    0.3841   -1.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0250    1.5599    2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3791    0.0724    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2749    1.6201    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9792    0.1388   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1388   -2.0343   -3.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6788   -0.3152   -3.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0258   -1.3945   -1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145    1.8045    2.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    1.4403    2.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371   -1.5121   -2.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162   -0.7865   -2.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174   -2.1557    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7531   -2.8000   -1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159   -1.8983   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5353   -2.7705    0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4621   -0.8779    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6641   -0.4010    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0356    2.6403    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    2.0200   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4520    1.5965    1.0513 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
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 10  3  1  0
 19 13  1  0
 29 22  1  0
 20  8  1  0
 28 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
 10 37  1  0
 14 38  1  0
 18 39  1  0
 22 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
 27 47  1  0
 27 48  1  0
 27 49  1  0
M  END

  Mrv0541 02241211252D          

 29 33  0  0  0  0            999 V2000
   -1.0673    0.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590    0.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977    0.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    0.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115   -0.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115    0.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130    1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115    1.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9267    0.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 17 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035465

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C(=O)C3=C(C=C4OC5(C)CCCC(O5)C4=C3O)C2=O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O7/c1-22-6-4-5-13(28-22)18-15(29-22)9-12-17(21(18)25)20(24)16-11(19(12)23)7-10(26-2)8-14(16)27-3/h7-9,13,25H,4-6H2,1-3H3

> <INCHI_KEY>
UOWSTUZKQCORDT-UHFFFAOYSA-N

> <FORMULA>
C22H20O7

> <MOLECULAR_WEIGHT>
396.39

> <EXACT_MASS>
396.120902994

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
40.81425721542559

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-7,9-dimethoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]henicosa-2,4(13),6(11),7,9,14-hexaene-5,12-dione

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.751751280666666

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.84640429678393

> <JCHEM_PKA_STRONGEST_BASIC>
-4.117604796260234

> <JCHEM_POLAR_SURFACE_AREA>
91.29

> <JCHEM_REFRACTIVITY>
103.80159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-7,9-dimethoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]henicosa-2,4(13),6(11),7,9,14-hexaene-5,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035465
     RDKit          3D
6,8-Di-O-methylaverufin
 49 53  0  0  0  0  0  0  0  0999 V2000
   -7.2185    1.1810    1.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9374    1.4594    1.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395    1.0073    1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9648    0.3179   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8917   -0.1258   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0327   -0.8076   -1.9043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2636   -1.1248   -2.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164    0.1287   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656    0.8146    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5779    1.2598    1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226    1.1027    1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9567    1.7240    2.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    0.6343    0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    0.9037    1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715    0.4838    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213   -0.2023   -0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -0.4940   -1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715   -1.1689   -2.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340   -0.0541   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427   -0.3316   -0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951   -0.9564   -2.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503   -0.6338   -1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997   -1.9263   -0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475   -1.8875   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6023   -0.6602    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7658    0.5185    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6342    1.7752    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728    0.7316    1.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4067    0.3841   -1.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0250    1.5599    2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3791    0.0724    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2749    1.6201    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9792    0.1388   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1388   -2.0343   -3.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6788   -0.3152   -3.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0258   -1.3945   -1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145    1.8045    2.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    1.4403    2.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371   -1.5121   -2.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162   -0.7865   -2.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174   -2.1557    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7531   -2.8000   -1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159   -1.8983   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5353   -2.7705    0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4621   -0.8779    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6641   -0.4010    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0356    2.6403    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    2.0200   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4520    1.5965    1.0513 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
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 10  3  1  0
 19 13  1  0
 29 22  1  0
 20  8  1  0
 28 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
 10 37  1  0
 14 38  1  0
 18 39  1  0
 22 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
 27 47  1  0
 27 48  1  0
 27 49  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.992   1.157   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.992  -0.384   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.660  -1.154   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.670  -0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.670   1.157   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.660   1.924   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.327   1.924   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.662   1.157   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.662  -0.384   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.327  -1.154   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.003  -1.154   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.333  -0.384   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.333   1.157   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.003   1.924   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.665  -1.154   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.995  -0.384   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.995   1.157   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.665   1.924   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.998   1.924   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.327  -2.694   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.660   3.465   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.660  -2.694   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.003  -2.694   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.330   0.386   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.995  -1.924   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.330  -1.154   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.995   2.697   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.330   1.151   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.662  -3.465   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3   10                                                  
CONECT    3    2    4   22                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6   14                                                  
CONECT    6    1    5   21                                                  
CONECT    7    1    8                                                       
CONECT    8    7    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    2    9   20                                                  
CONECT   11    4   12   23                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14   18                                                  
CONECT   14    5   13                                                       
CONECT   15   12   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   24   27                                             
CONECT   18   13   17                                                       
CONECT   19    8   28                                                       
CONECT   20   10   29                                                       
CONECT   21    6                                                            
CONECT   22    3                                                            
CONECT   23   11                                                            
CONECT   24   17   26                                                       
CONECT   25   15   26                                                       
CONECT   26   24   25                                                       
CONECT   27   17                                                            
CONECT   28   19                                                            
CONECT   29   20                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

COMPND    HMDB0035465
HETATM    1  C1  UNL     1      -7.218   1.181   1.381  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.937   1.459   1.910  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.840   1.007   1.178  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.965   0.318  -0.010  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.892  -0.126  -0.728  1.00  0.00           C  
HETATM    6  O2  UNL     1      -4.033  -0.808  -1.904  1.00  0.00           O  
HETATM    7  C5  UNL     1      -5.264  -1.125  -2.498  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.616   0.129  -0.241  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.466   0.815   0.942  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.578   1.260   1.662  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.123   1.103   1.491  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.957   1.724   2.563  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.019   0.634   0.732  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.267   0.904   1.245  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.372   0.484   0.568  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.221  -0.202  -0.616  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.995  -0.494  -1.165  1.00  0.00           C  
HETATM   18  O4  UNL     1       0.771  -1.169  -2.330  1.00  0.00           O  
HETATM   19  C15 UNL     1      -0.134  -0.054  -0.455  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.443  -0.332  -0.984  1.00  0.00           C  
HETATM   21  O5  UNL     1      -1.595  -0.956  -2.062  1.00  0.00           O  
HETATM   22  C17 UNL     1       3.450  -0.634  -1.317  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.900  -1.926  -0.652  1.00  0.00           C  
HETATM   24  C19 UNL     1       5.348  -1.887  -0.267  1.00  0.00           C  
HETATM   25  C20 UNL     1       5.602  -0.660   0.594  1.00  0.00           C  
HETATM   26  C21 UNL     1       4.766   0.519   0.183  1.00  0.00           C  
HETATM   27  C22 UNL     1       5.634   1.775   0.329  1.00  0.00           C  
HETATM   28  O6  UNL     1       3.673   0.732   1.047  1.00  0.00           O  
HETATM   29  O7  UNL     1       4.407   0.384  -1.132  1.00  0.00           O  
HETATM   30  H1  UNL     1      -8.025   1.560   2.041  1.00  0.00           H  
HETATM   31  H2  UNL     1      -7.379   0.072   1.280  1.00  0.00           H  
HETATM   32  H3  UNL     1      -7.275   1.620   0.355  1.00  0.00           H  
HETATM   33  H4  UNL     1      -5.979   0.139  -0.358  1.00  0.00           H  
HETATM   34  H5  UNL     1      -5.139  -2.034  -3.118  1.00  0.00           H  
HETATM   35  H6  UNL     1      -5.679  -0.315  -3.116  1.00  0.00           H  
HETATM   36  H7  UNL     1      -6.026  -1.394  -1.723  1.00  0.00           H  
HETATM   37  H8  UNL     1      -3.415   1.805   2.603  1.00  0.00           H  
HETATM   38  H9  UNL     1       1.403   1.440   2.171  1.00  0.00           H  
HETATM   39  H10 UNL     1       1.537  -1.512  -2.877  1.00  0.00           H  
HETATM   40  H11 UNL     1       3.316  -0.787  -2.407  1.00  0.00           H  
HETATM   41  H12 UNL     1       3.317  -2.156   0.261  1.00  0.00           H  
HETATM   42  H13 UNL     1       3.753  -2.800  -1.336  1.00  0.00           H  
HETATM   43  H14 UNL     1       6.016  -1.898  -1.162  1.00  0.00           H  
HETATM   44  H15 UNL     1       5.535  -2.770   0.390  1.00  0.00           H  
HETATM   45  H16 UNL     1       5.462  -0.878   1.667  1.00  0.00           H  
HETATM   46  H17 UNL     1       6.664  -0.401   0.448  1.00  0.00           H  
HETATM   47  H18 UNL     1       5.036   2.640   0.678  1.00  0.00           H  
HETATM   48  H19 UNL     1       6.059   2.020  -0.669  1.00  0.00           H  
HETATM   49  H20 UNL     1       6.452   1.597   1.051  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   10
CONECT    4    5   33
CONECT    5    6    8    8
CONECT    6    7
CONECT    7   34   35   36
CONECT    8    9   20
CONECT    9   10   10   11
CONECT   10   37
CONECT   11   12   12   13
CONECT   13   14   14   19
CONECT   14   15   38
CONECT   15   16   16   28
CONECT   16   17   22
CONECT   17   18   19   19
CONECT   18   39
CONECT   19   20
CONECT   20   21   21
CONECT   22   23   29   40
CONECT   23   24   41   42
CONECT   24   25   43   44
CONECT   25   26   45   46
CONECT   26   27   28   29
CONECT   27   47   48   49
END

HMDB0035465
     RDKit          3D
6,8-Di-O-methylaverufin
 49 53  0  0  0  0  0  0  0  0999 V2000
   -7.2185    1.1810    1.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9374    1.4594    1.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395    1.0073    1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9648    0.3179   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8917   -0.1258   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0327   -0.8076   -1.9043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2636   -1.1248   -2.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164    0.1287   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656    0.8146    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5779    1.2598    1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226    1.1027    1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9567    1.7240    2.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    0.6343    0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    0.9037    1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715    0.4838    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213   -0.2023   -0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -0.4940   -1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715   -1.1689   -2.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340   -0.0541   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427   -0.3316   -0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951   -0.9564   -2.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503   -0.6338   -1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997   -1.9263   -0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475   -1.8875   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6023   -0.6602    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7658    0.5185    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6342    1.7752    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728    0.7316    1.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4067    0.3841   -1.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0250    1.5599    2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3791    0.0724    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2749    1.6201    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9792    0.1388   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1388   -2.0343   -3.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6788   -0.3152   -3.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0258   -1.3945   -1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145    1.8045    2.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    1.4403    2.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371   -1.5121   -2.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162   -0.7865   -2.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174   -2.1557    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7531   -2.8000   -1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159   -1.8983   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5353   -2.7705    0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4621   -0.8779    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6641   -0.4010    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0356    2.6403    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    2.0200   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4520    1.5965    1.0513 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
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 10  3  1  0
 19 13  1  0
 29 22  1  0
 20  8  1  0
 28 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
 10 37  1  0
 14 38  1  0
 18 39  1  0
 22 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
 27 47  1  0
 27 48  1  0
 27 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Antibiotic sipi 8917-I	HMDB
SIPI 8917-I	HMDB

Chemical Formula

C₂₂H₂₀O₇

Average Molecular Weight

396.39

Monoisotopic Molecular Weight

396.120902994

IUPAC Name

3-hydroxy-7,9-dimethoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]henicosa-2,4(13),6(11),7,9,14-hexaene-5,12-dione

Traditional Name

3-hydroxy-7,9-dimethoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]henicosa-2,4(13),6(11),7,9,14-hexaene-5,12-dione

CAS Registry Number

61470-56-2

SMILES

COC1=CC2=C(C(=O)C3=C(C=C4OC5(C)CCCC(O5)C4=C3O)C2=O)C(OC)=C1

InChI Identifier

InChI=1S/C22H20O7/c1-22-6-4-5-13(28-22)18-15(29-22)9-12-17(21(18)25)20(24)16-11(19(12)23)7-10(26-2)8-14(16)27-3/h7-9,13,25H,4-6H2,1-3H3

InChI Key

UOWSTUZKQCORDT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Anisole
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Ketal
Oxane
Vinylogous acid
Ketone
Organoheterocyclic compound
Acetal
Ether
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0035465)
Cell membrane (HMDB: HMDB0035465)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035465)

Source

Exogenous

Exogenous (HMDB: HMDB0035465)

Food

Food (HMDB: HMDB0035465)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Poaceae (HMDB: HMDB0035465)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035465)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	208 - 209 °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	0.027 g/L	ALOGPS
logP	3.02	ALOGPS
logP	3.75	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.85	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	91.29 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	103.8 m³·mol⁻¹	ChemAxon
Polarizability	40.81 Å³	ChemAxon
Number of Rings	5	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]+	194.054	31661259
DarkChem	[M-H]-	190.171	31661259
DeepCCS	[M+H]+	207.781	30932474
DeepCCS	[M-H]-	205.423	30932474
DeepCCS	[M-2H]-	238.72	30932474
DeepCCS	[M+Na]+	213.948	30932474
AllCCS	[M+H]+	194.6	32859911
AllCCS	[M+H-H2O]+	191.7	32859911
AllCCS	[M+NH4]+	197.2	32859911
AllCCS	[M+Na]+	198.0	32859911
AllCCS	[M-H]-	200.8	32859911
AllCCS	[M+Na-2H]-	200.9	32859911
AllCCS	[M+HCOO]-	201.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6,8-Di-O-methylaverufin	COC1=CC2=C(C(=O)C3=C(C=C4OC5(C)CCCC(O5)C4=C3O)C2=O)C(OC)=C1	4465.7	Standard polar	33892256
6,8-Di-O-methylaverufin	COC1=CC2=C(C(=O)C3=C(C=C4OC5(C)CCCC(O5)C4=C3O)C2=O)C(OC)=C1	3210.1	Standard non polar	33892256
6,8-Di-O-methylaverufin	COC1=CC2=C(C(=O)C3=C(C=C4OC5(C)CCCC(O5)C4=C3O)C2=O)C(OC)=C1	3591.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6,8-Di-O-methylaverufin,1TMS,isomer #1	COC1=CC(OC)=C2C(=O)C3=C(O[Si](C)(C)C)C4=C(C=C3C(=O)C2=C1)OC1(C)CCCC4O1	3296.9	Semi standard non polar	33892256
6,8-Di-O-methylaverufin,1TBDMS,isomer #1	COC1=CC(OC)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C4=C(C=C3C(=O)C2=C1)OC1(C)CCCC4O1	3490.9	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 - 6,8-Di-O-methylaverufin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0159-1319000000-38bace06ee428e64b48a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,8-Di-O-methylaverufin GC-MS (1 TMS) - 70eV, Positive	splash10-0uxu-3402900000-511718fb2080ad16ac90	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,8-Di-O-methylaverufin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,8-Di-O-methylaverufin 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 - 6,8-Di-O-methylaverufin 10V, Positive-QTOF	splash10-0002-0009000000-d9fa66c37eee00c0c6ff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Di-O-methylaverufin 20V, Positive-QTOF	splash10-003s-0069000000-4f11e68a6cfb2f6d97f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Di-O-methylaverufin 40V, Positive-QTOF	splash10-0f6x-6097000000-ffdd4feb960e447194df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Di-O-methylaverufin 10V, Negative-QTOF	splash10-0002-0029000000-9674902be5a37c92a082	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Di-O-methylaverufin 20V, Negative-QTOF	splash10-002b-0029000000-740bc353ef802aeb71a8	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Di-O-methylaverufin 40V, Negative-QTOF	splash10-0v0r-1090000000-3db9a0ef53a1fd1c6ac6	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Di-O-methylaverufin 10V, Positive-QTOF	splash10-0002-0009000000-256f4a12ded6a5cbbd02	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Di-O-methylaverufin 20V, Positive-QTOF	splash10-0002-0009000000-cf661002439996a6bc9d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Di-O-methylaverufin 40V, Positive-QTOF	splash10-000t-0169000000-51628b33d0dd928ccf11	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Di-O-methylaverufin 10V, Negative-QTOF	splash10-0002-0009000000-150fd334815637952732	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Di-O-methylaverufin 20V, Negative-QTOF	splash10-0002-0009000000-cd598da19b9ed622d6ce	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Di-O-methylaverufin 40V, Negative-QTOF	splash10-01oy-0019000000-a025a983dbf55862efde	2021-09-24	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

FDB014150

KNApSAcK ID

Not Available

Chemspider ID

35013930

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14078639

PDB ID

Not Available

ChEBI ID

175162

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 6,8-Di-O-methylaverufin (HMDB0035465)

MOL for HMDB0035465 (6,8-Di-O-methylaverufin)

3D MOL for HMDB0035465 (6,8-Di-O-methylaverufin)

3D SDF for HMDB0035465 (6,8-Di-O-methylaverufin)

3D-SDF for HMDB0035465 (6,8-Di-O-methylaverufin)

PDB for HMDB0035465 (6,8-Di-O-methylaverufin)

3D PDB for HMDB0035465 (6,8-Di-O-methylaverufin)

SMILES for HMDB0035465 (6,8-Di-O-methylaverufin)

INCHI for HMDB0035465 (6,8-Di-O-methylaverufin)

Structure for HMDB0035465 (6,8-Di-O-methylaverufin)

3D Structure for HMDB0035465 (6,8-Di-O-methylaverufin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra