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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:49:20 UTC

Update Date

2022-03-07 02:55:24 UTC

HMDB ID

HMDB0037571

Secondary Accession Numbers

HMDB37571

Metabolite Identification

Common Name

Demethylnobiletin

Description

Demethylnobiletin 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, demethylnobiletin is considered to be a flavonoid. Demethylnobiletin has been detected, but not quantified in, several different foods, such as winter savories (Satureja montana), citrus, herbs and spices, peppermints (Mentha X piperita), and spearmints (Mentha spicata). This could make demethylnobiletin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Demethylnobiletin.

Structure

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


  Mrv0541 02241220192D          

 28 30  0  0  0  0            999 V2000
   -2.2982   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982    0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7272   -0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7272   -2.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982   -3.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -3.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031    0.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7272   -3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  8 21  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 26  1  0  0  0  0
 17 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END

HMDB0037571
     RDKit          3D
Demethylnobiletin
 48 50  0  0  0  0  0  0  0  0999 V2000
    7.0347   -1.6015   -1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2044   -0.5186   -1.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496   -0.7275   -0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3061   -1.9901   -1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505   -2.1128   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249   -1.0705   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845   -1.2101   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677   -2.4248   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103   -2.5832   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8461   -3.6929   -0.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416   -1.4763    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4163   -1.5086    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1138   -2.6507    0.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0626   -0.2939    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4197   -0.3572    0.9171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2989   -0.1864   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196    0.9030    0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109    2.0851    1.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843    2.9247    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0687    0.8965    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918    2.1154    0.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683    2.4796    1.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3746   -0.2647    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635   -0.1766    0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7246    0.1822   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0579    0.3656   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662    1.6194   -0.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799    2.7514   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1081   -1.2898   -1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7834   -2.0219   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9632   -2.4032   -0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379   -2.8394   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5414   -3.0990   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042   -3.3303   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8810   -3.5544    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7514    0.0812   -1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0080    0.6301    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8578   -1.1285   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4579    3.9828    0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7885    2.8551    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185    2.7874   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4161    1.9529    2.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061    3.5914    1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975    2.2005    1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799    1.0079   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241    3.6424   -0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9780    2.7182   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    2.7398    0.9276 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  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
  6 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26  3  1  0
 24  7  1  0
 23 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  8 34  1  0
 13 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 25 45  1  0
 28 46  1  0
 28 47  1  0
 28 48  1  0
M  END


  Mrv0541 02241220192D          

 28 30  0  0  0  0            999 V2000
   -2.2982   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982    0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7272   -0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7272   -2.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982   -3.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -3.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031    0.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7272   -3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  8 21  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 26  1  0  0  0  0
 17 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037571

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O8/c1-23-12-7-6-10(8-14(12)24-2)13-9-11(21)15-16(22)18(25-3)20(27-5)19(26-4)17(15)28-13/h6-9,22H,1-5H3

> <INCHI_KEY>
DOFJNFPSMUCECH-UHFFFAOYSA-N

> <FORMULA>
C20H20O8

> <MOLECULAR_WEIGHT>
388.368

> <EXACT_MASS>
388.115817616

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
39.76483168871021

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.525463448666666

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.911619664383473

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.664364385317024

> <JCHEM_PKA_STRONGEST_BASIC>
-4.218012913231579

> <JCHEM_POLAR_SURFACE_AREA>
92.68

> <JCHEM_REFRACTIVITY>
101.26809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
demethylnobiletin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037571
     RDKit          3D
Demethylnobiletin
 48 50  0  0  0  0  0  0  0  0999 V2000
    7.0347   -1.6015   -1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2044   -0.5186   -1.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496   -0.7275   -0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3061   -1.9901   -1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505   -2.1128   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249   -1.0705   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845   -1.2101   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677   -2.4248   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103   -2.5832   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8461   -3.6929   -0.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416   -1.4763    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4163   -1.5086    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1138   -2.6507    0.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0626   -0.2939    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4197   -0.3572    0.9171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2989   -0.1864   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196    0.9030    0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109    2.0851    1.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843    2.9247    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0687    0.8965    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918    2.1154    0.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683    2.4796    1.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3746   -0.2647    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635   -0.1766    0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7246    0.1822   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0579    0.3656   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662    1.6194   -0.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799    2.7514   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1081   -1.2898   -1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7834   -2.0219   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9632   -2.4032   -0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379   -2.8394   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5414   -3.0990   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042   -3.3303   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8810   -3.5544    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7514    0.0812   -1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0080    0.6301    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8578   -1.1285   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4579    3.9828    0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7885    2.8551    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185    2.7874   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4161    1.9529    2.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061    3.5914    1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975    2.2005    1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799    1.0079   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241    3.6424   -0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9780    2.7182   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    2.7398    0.9276 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  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
  6 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26  3  1  0
 24  7  1  0
 23 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  8 34  1  0
 13 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 25 45  1  0
 28 46  1  0
 28 47  1  0
 28 48  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      -4.290  -1.375   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.624  -2.145   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.624  -3.685   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.290  -4.455   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.956  -3.685   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.956  -2.145   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.623  -1.375   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.623  -4.455   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.289  -3.685   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.289  -2.145   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.045  -1.375   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.378   0.935   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.045   0.165   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.378  -2.145   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.712  -1.375   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.712   0.165   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.290   0.165   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.957  -1.375   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -6.957  -4.455   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.290  -5.995   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.623  -5.995   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.046   0.935   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.046   2.475   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.046  -2.145   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.379  -1.375   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.291  -2.145   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.956   0.935   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.957  -5.995   0.000  0.00  0.00           C+0
CONECT    1    2    6   17                                                  
CONECT    2    1    3   18                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    5   20                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16                                                       
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   12   15   22                                                  
CONECT   17    1   27                                                       
CONECT   18    2   26                                                       
CONECT   19    3   28                                                       
CONECT   20    4                                                            
CONECT   21    8                                                            
CONECT   22   16   23                                                       
CONECT   23   22                                                            
CONECT   24   15   25                                                       
CONECT   25   24                                                            
CONECT   26   18                                                            
CONECT   27   17                                                            
CONECT   28   19                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0037571
HETATM    1  C1  UNL     1       7.035  -1.602  -1.435  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.204  -0.519  -1.109  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.850  -0.727  -0.912  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.306  -1.990  -1.032  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.951  -2.113  -0.819  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.125  -1.071  -0.501  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.684  -1.210  -0.277  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.068  -2.425  -0.376  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.310  -2.583  -0.166  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.846  -3.693  -0.262  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.042  -1.476   0.147  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.416  -1.509   0.378  1.00  0.00           C  
HETATM   13  O3  UNL     1      -4.114  -2.651   0.304  1.00  0.00           O  
HETATM   14  C11 UNL     1      -4.063  -0.294   0.694  1.00  0.00           C  
HETATM   15  O4  UNL     1      -5.420  -0.357   0.917  1.00  0.00           O  
HETATM   16  C12 UNL     1      -6.299  -0.186  -0.169  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.420   0.903   0.786  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.111   2.085   1.105  1.00  0.00           O  
HETATM   19  C14 UNL     1      -4.684   2.925   0.152  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.069   0.896   0.553  1.00  0.00           C  
HETATM   21  O6  UNL     1      -1.392   2.115   0.643  1.00  0.00           O  
HETATM   22  C16 UNL     1      -0.868   2.480   1.892  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.375  -0.265   0.237  1.00  0.00           C  
HETATM   24  O7  UNL     1      -0.064  -0.177   0.027  1.00  0.00           O  
HETATM   25  C18 UNL     1       2.725   0.182  -0.392  1.00  0.00           C  
HETATM   26  C19 UNL     1       4.058   0.366  -0.591  1.00  0.00           C  
HETATM   27  O8  UNL     1       4.666   1.619  -0.483  1.00  0.00           O  
HETATM   28  C20 UNL     1       3.880   2.751  -0.156  1.00  0.00           C  
HETATM   29  H1  UNL     1       8.108  -1.290  -1.430  1.00  0.00           H  
HETATM   30  H2  UNL     1       6.783  -2.022  -2.431  1.00  0.00           H  
HETATM   31  H3  UNL     1       6.963  -2.403  -0.662  1.00  0.00           H  
HETATM   32  H4  UNL     1       4.938  -2.839  -1.284  1.00  0.00           H  
HETATM   33  H5  UNL     1       2.541  -3.099  -0.916  1.00  0.00           H  
HETATM   34  H6  UNL     1       0.604  -3.330  -0.622  1.00  0.00           H  
HETATM   35  H7  UNL     1      -3.881  -3.554   0.112  1.00  0.00           H  
HETATM   36  H8  UNL     1      -5.751   0.081  -1.085  1.00  0.00           H  
HETATM   37  H9  UNL     1      -7.008   0.630   0.124  1.00  0.00           H  
HETATM   38  H10 UNL     1      -6.858  -1.128  -0.404  1.00  0.00           H  
HETATM   39  H11 UNL     1      -4.458   3.983   0.462  1.00  0.00           H  
HETATM   40  H12 UNL     1      -5.788   2.855   0.099  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.218   2.787  -0.834  1.00  0.00           H  
HETATM   42  H14 UNL     1      -1.416   1.953   2.705  1.00  0.00           H  
HETATM   43  H15 UNL     1      -1.006   3.591   2.000  1.00  0.00           H  
HETATM   44  H16 UNL     1       0.198   2.200   1.903  1.00  0.00           H  
HETATM   45  H17 UNL     1       2.080   1.008  -0.142  1.00  0.00           H  
HETATM   46  H18 UNL     1       4.524   3.642  -0.405  1.00  0.00           H  
HETATM   47  H19 UNL     1       2.978   2.718  -0.801  1.00  0.00           H  
HETATM   48  H20 UNL     1       3.608   2.740   0.928  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5   32
CONECT    5    6    6   33
CONECT    6    7   25
CONECT    7    8    8   24
CONECT    8    9   34
CONECT    9   10   10   11
CONECT   11   12   12   23
CONECT   12   13   14
CONECT   13   35
CONECT   14   15   17   17
CONECT   15   16
CONECT   16   36   37   38
CONECT   17   18   20
CONECT   18   19
CONECT   19   39   40   41
CONECT   20   21   23   23
CONECT   21   22
CONECT   22   42   43   44
CONECT   23   24
CONECT   25   26   26   45
CONECT   26   27
CONECT   27   28
CONECT   28   46   47   48
END

HMDB0037571
     RDKit          3D
Demethylnobiletin
 48 50  0  0  0  0  0  0  0  0999 V2000
    7.0347   -1.6015   -1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2044   -0.5186   -1.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496   -0.7275   -0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3061   -1.9901   -1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505   -2.1128   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249   -1.0705   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845   -1.2101   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677   -2.4248   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103   -2.5832   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8461   -3.6929   -0.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416   -1.4763    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4163   -1.5086    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1138   -2.6507    0.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0626   -0.2939    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4197   -0.3572    0.9171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2989   -0.1864   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196    0.9030    0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109    2.0851    1.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843    2.9247    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0687    0.8965    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918    2.1154    0.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683    2.4796    1.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3746   -0.2647    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635   -0.1766    0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7246    0.1822   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0579    0.3656   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662    1.6194   -0.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799    2.7514   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1081   -1.2898   -1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7834   -2.0219   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9632   -2.4032   -0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379   -2.8394   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5414   -3.0990   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042   -3.3303   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8810   -3.5544    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7514    0.0812   -1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0080    0.6301    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8578   -1.1285   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4579    3.9828    0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7885    2.8551    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185    2.7874   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4161    1.9529    2.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061    3.5914    1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975    2.2005    1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799    1.0079   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241    3.6424   -0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9780    2.7182   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    2.7398    0.9276 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  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
  6 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26  3  1  0
 24  7  1  0
 23 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  8 34  1  0
 13 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 25 45  1  0
 28 46  1  0
 28 47  1  0
 28 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Demethyl nobiletin	ChEMBL, HMDB
2-(3,4-Dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxy-4H-1-benzopyran-4-one	HMDB
5-Demethylnobiletin	HMDB
5-Desmethoxynobiletin (incorr.)	HMDB
5-Hydroxy-3',4',6,7,8-pentamethoxyflavone	HMDB
5-Hydroxy-6,7,8,3',4'-pentamethoxyflavone	HMDB
5-O-Demethylnobiletin	HMDB

Chemical Formula

C₂₀H₂₀O₈

Average Molecular Weight

388.368

Monoisotopic Molecular Weight

388.115817616

IUPAC Name

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

Traditional Name

demethylnobiletin

CAS Registry Number

2174-59-6

SMILES

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

InChI Identifier

InChI=1S/C20H20O8/c1-23-12-7-6-10(8-14(12)24-2)13-9-11(21)15-16(22)18(25-3)20(27-5)19(26-4)17(15)28-13/h6-9,22H,1-5H3

InChI Key

DOFJNFPSMUCECH-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

3p-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
6-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Benzopyran
O-dimethoxybenzene
Dimethoxybenzene
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Pyranone
Benzenoid
Monocyclic benzene moiety
Pyran
Vinylogous acid
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111479 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037571)

Membrane (HMDB: HMDB0037571)
Cell membrane (HMDB: HMDB0037571)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037571)

Source

Exogenous

Food

Food (HMDB: HMDB0037571)

Fruit

Citrus

Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Citrus (FooDB: FOOD00859)

Herb and spice

Herb

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0037571)

Not Available

Nutrient (HMDB: HMDB0037571)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	145 - 146 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	17.7 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	186.593	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001459

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.031 g/L	ALOGPS
logP	2.89	ALOGPS
logP	2.53	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	9.66	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	92.68 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	101.27 m³·mol⁻¹	ChemAxon
Polarizability	39.76 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	194.432	31661259
DarkChem	[M-H]-	194.331	31661259
DeepCCS	[M+H]+	184.841	30932474
DeepCCS	[M-H]-	182.483	30932474
DeepCCS	[M-2H]-	216.402	30932474
DeepCCS	[M+Na]+	191.631	30932474
AllCCS	[M+H]+	190.8	32859911
AllCCS	[M+H-H2O]+	187.8	32859911
AllCCS	[M+NH4]+	193.6	32859911
AllCCS	[M+Na]+	194.4	32859911
AllCCS	[M-H]-	194.7	32859911
AllCCS	[M+Na-2H]-	194.8	32859911
AllCCS	[M+HCOO]-	195.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Demethylnobiletin	COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC)C(OC)=C2O1	5052.4	Standard polar	33892256
Demethylnobiletin	COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC)C(OC)=C2O1	3398.5	Standard non polar	33892256
Demethylnobiletin	COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC)C(OC)=C2O1	3368.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Demethylnobiletin,1TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(OC)C(OC)=C3O2)C=C1OC	3315.3	Semi standard non polar	33892256
Demethylnobiletin,1TBDMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(OC)C(OC)=C3O2)C=C1OC	3522.5	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 - Demethylnobiletin GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-0119000000-7d25b84274972860348e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylnobiletin GC-MS (1 TMS) - 70eV, Positive	splash10-0002-1102900000-22fdf33ab907ac14a4bf	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylnobiletin 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Demethylnobiletin Linear Ion Trap , negative-QTOF	splash10-00di-0009000000-15d9e419b0fb09eabbb9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Demethylnobiletin Linear Ion Trap , negative-QTOF	splash10-00di-0009000000-5d22ca5096fd1b2c308a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Demethylnobiletin Linear Ion Trap , positive-QTOF	splash10-0a4i-0009000000-f4c9cd8b4bc6d168f1d4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Demethylnobiletin Linear Ion Trap , positive-QTOF	splash10-0ab9-0009000000-d532ea280adf118119cf	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Demethylnobiletin Linear Ion Trap , positive-QTOF	splash10-000i-0009000000-0576e8bb01d8eac93465	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethylnobiletin 10V, Positive-QTOF	splash10-000i-0009000000-b24d122aefbe6658119f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethylnobiletin 20V, Positive-QTOF	splash10-000i-0009000000-2734e11f59679f34a704	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethylnobiletin 40V, Positive-QTOF	splash10-0006-0139000000-cdad4e0307e9ed58b762	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethylnobiletin 10V, Negative-QTOF	splash10-000i-0009000000-f7eb5bedc090242e5708	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethylnobiletin 20V, Negative-QTOF	splash10-000i-0009000000-f87cdcfca13d54b1328d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethylnobiletin 40V, Negative-QTOF	splash10-00kg-1096000000-e67e22a2d2df7b4c5224	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethylnobiletin 10V, Negative-QTOF	splash10-000i-0009000000-2acd9d3ff7494eb530ed	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethylnobiletin 20V, Negative-QTOF	splash10-007c-0009000000-82c56fc8a9f44ac8e635	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethylnobiletin 10V, Positive-QTOF	splash10-000i-0009000000-ede85f82b500aeed4a15	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethylnobiletin 20V, Positive-QTOF	splash10-000i-0009000000-58f827296f0b35ad1cee	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethylnobiletin 40V, Positive-QTOF	splash10-00r2-0109000000-6c50f5cbbe4d1013472f	2021-09-25	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

FDB016659

KNApSAcK ID

C00003936

Chemspider ID

318578

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

358832

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1862201

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 Demethylnobiletin (HMDB0037571)

MOL for HMDB0037571 (Demethylnobiletin)

3D MOL for HMDB0037571 (Demethylnobiletin)

3D SDF for HMDB0037571 (Demethylnobiletin)

3D-SDF for HMDB0037571 (Demethylnobiletin)

PDB for HMDB0037571 (Demethylnobiletin)

3D PDB for HMDB0037571 (Demethylnobiletin)

SMILES for HMDB0037571 (Demethylnobiletin)

INCHI for HMDB0037571 (Demethylnobiletin)

Structure for HMDB0037571 (Demethylnobiletin)

3D Structure for HMDB0037571 (Demethylnobiletin)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra