Hmdb loader

Showing metabocard for 5-Demethoxynobiletin (HMDB0302958)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 22:07:24 UTC
Update Date2021-09-23 22:07:25 UTC
HMDB IDHMDB0302958
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-Demethoxynobiletin
Description5-demethoxynobiletin, also known as 3'4'678-pentamethoxyflavone, is a member of the class of compounds known as 8-o-methylated flavonoids. 8-o-methylated flavonoids are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. 5-demethoxynobiletin is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 5-demethoxynobiletin can be found in winter savory, which makes 5-demethoxynobiletin a potential biomarker for the consumption of this food product.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302958 (5-Demethoxynobiletin)


  Mrv0541 02241212552D          

 27 29  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
   -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  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  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  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  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
  8 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 25  1  0  0  0  0
 17 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302958 (5-Demethoxynobiletin)

HMDB0302958
     RDKit          3D
5-Demethoxynobiletin
 47 49  0  0  0  0  0  0  0  0999 V2000
    5.6224    2.4263   -3.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4864    2.1997   -1.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288    1.7510   -1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038    1.4963   -1.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341    1.0458   -1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320    0.8311    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685    0.3530    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4848    0.1192    1.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -0.3289    2.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9075   -0.5511    3.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.5376    1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599   -0.9854    2.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9800   -1.1927    1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2259   -1.6422    1.5269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4392   -1.8892    2.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7323   -0.9387   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7511   -1.1468   -1.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0077   -2.3486   -1.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5115   -0.4913   -0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461   -0.2621   -2.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898   -1.2554   -2.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826   -0.2826    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359    0.1429   -0.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595    1.0876    0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416    1.5416    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3550    1.7885    1.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2917    1.5823    2.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7201    2.3754   -3.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2954    3.4311   -3.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1568    1.6016   -3.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390    1.6516   -2.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508    0.8490   -1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2967    0.2887    2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940   -1.1663    3.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5385   -1.9491    3.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0134   -2.8466    3.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0700   -1.0555    3.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1061   -3.0012   -1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7445   -2.9211   -1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4053   -2.1379   -2.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488   -2.2373   -2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -1.3106   -3.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605   -0.8666   -3.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0051    0.9273    1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0682    0.4919    2.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464    2.1238    2.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2532    1.7674    2.8999 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
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25  3  1  0
 23  7  1  0
 22 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
 12 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 24 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
M  END
Download

3D SDF for HMDB0302958 (5-Demethoxynobiletin)


  Mrv0541 02241212552D          

 27 29  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
   -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  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  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  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  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
  8 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 25  1  0  0  0  0
 17 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302958

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O7/c1-22-14-7-6-11(8-16(14)23-2)15-10-13(21)12-9-17(24-3)19(25-4)20(26-5)18(12)27-15/h6-10H,1-5H3

> <INCHI_KEY>
MNQMRHVEXBTNRO-UHFFFAOYSA-N

> <FORMULA>
C20H20O7

> <MOLECULAR_WEIGHT>
372.3686

> <EXACT_MASS>
372.120902994

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.881645098764686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.1790287703333333

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.58036598358613

> <JCHEM_PKA_STRONGEST_BASIC>
-4.205675326042383

> <JCHEM_POLAR_SURFACE_AREA>
72.45

> <JCHEM_REFRACTIVITY>
99.28719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dimethoxyphenyl)-6,7,8-trimethoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302958 (5-Demethoxynobiletin)

HMDB0302958
     RDKit          3D
5-Demethoxynobiletin
 47 49  0  0  0  0  0  0  0  0999 V2000
    5.6224    2.4263   -3.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4864    2.1997   -1.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288    1.7510   -1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038    1.4963   -1.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341    1.0458   -1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320    0.8311    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685    0.3530    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4848    0.1192    1.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -0.3289    2.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9075   -0.5511    3.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.5376    1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599   -0.9854    2.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9800   -1.1927    1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2259   -1.6422    1.5269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4392   -1.8892    2.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7323   -0.9387   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7511   -1.1468   -1.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0077   -2.3486   -1.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5115   -0.4913   -0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461   -0.2621   -2.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898   -1.2554   -2.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826   -0.2826    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359    0.1429   -0.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595    1.0876    0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416    1.5416    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3550    1.7885    1.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2917    1.5823    2.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7201    2.3754   -3.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2954    3.4311   -3.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1568    1.6016   -3.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390    1.6516   -2.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508    0.8490   -1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2967    0.2887    2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940   -1.1663    3.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5385   -1.9491    3.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0134   -2.8466    3.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0700   -1.0555    3.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1061   -3.0012   -1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7445   -2.9211   -1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4053   -2.1379   -2.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488   -2.2373   -2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -1.3106   -3.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605   -0.8666   -3.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0051    0.9273    1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0682    0.4919    2.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464    2.1238    2.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2532    1.7674    2.8999 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
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25  3  1  0
 23  7  1  0
 22 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
 12 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 24 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
M  END
Download

PDB for HMDB0302958 (5-Demethoxynobiletin)

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      -1.623  -5.995   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.046   0.935   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.046   2.475   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.046  -2.145   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.379  -1.375   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.291  -2.145   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.956   0.935   0.000  0.00  0.00           C+0
HETATM   27  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                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   20                                                  
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   23                                                  
CONECT   16   12   15   21                                                  
CONECT   17    1   26                                                       
CONECT   18    2   25                                                       
CONECT   19    3   27                                                       
CONECT   20    8                                                            
CONECT   21   16   22                                                       
CONECT   22   21                                                            
CONECT   23   15   24                                                       
CONECT   24   23                                                            
CONECT   25   18                                                            
CONECT   26   17                                                            
CONECT   27   19                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END
Download

3D PDB for HMDB0302958 (5-Demethoxynobiletin)

COMPND    HMDB0302958
HETATM    1  C1  UNL     1       5.622   2.426  -3.117  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.486   2.200  -1.754  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.329   1.751  -1.136  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.204   1.496  -1.890  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.034   1.046  -1.288  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.932   0.831   0.072  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.668   0.353   0.649  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.485   0.119   1.992  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.710  -0.329   2.506  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.908  -0.551   3.725  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.731  -0.538   1.608  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.960  -0.985   2.034  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.980  -1.193   1.128  1.00  0.00           C  
HETATM   14  O3  UNL     1      -5.226  -1.642   1.527  1.00  0.00           O  
HETATM   15  C12 UNL     1      -5.439  -1.889   2.902  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.732  -0.939  -0.213  1.00  0.00           C  
HETATM   17  O4  UNL     1      -4.751  -1.147  -1.111  1.00  0.00           O  
HETATM   18  C14 UNL     1      -5.008  -2.349  -1.783  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.511  -0.491  -0.656  1.00  0.00           C  
HETATM   20  O5  UNL     1      -2.346  -0.262  -2.010  1.00  0.00           O  
HETATM   21  C16 UNL     1      -1.890  -1.255  -2.914  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.483  -0.283   0.261  1.00  0.00           C  
HETATM   23  O6  UNL     1      -0.336   0.143  -0.196  1.00  0.00           O  
HETATM   24  C18 UNL     1       3.060   1.088   0.819  1.00  0.00           C  
HETATM   25  C19 UNL     1       4.242   1.542   0.221  1.00  0.00           C  
HETATM   26  O7  UNL     1       5.355   1.788   1.009  1.00  0.00           O  
HETATM   27  C20 UNL     1       5.292   1.582   2.404  1.00  0.00           C  
HETATM   28  H1  UNL     1       6.720   2.375  -3.366  1.00  0.00           H  
HETATM   29  H2  UNL     1       5.295   3.431  -3.447  1.00  0.00           H  
HETATM   30  H3  UNL     1       5.157   1.602  -3.692  1.00  0.00           H  
HETATM   31  H4  UNL     1       3.239   1.652  -2.965  1.00  0.00           H  
HETATM   32  H5  UNL     1       1.151   0.849  -1.902  1.00  0.00           H  
HETATM   33  H6  UNL     1       1.297   0.289   2.677  1.00  0.00           H  
HETATM   34  H7  UNL     1      -3.094  -1.166   3.087  1.00  0.00           H  
HETATM   35  H8  UNL     1      -6.539  -1.949   3.115  1.00  0.00           H  
HETATM   36  H9  UNL     1      -5.013  -2.847   3.232  1.00  0.00           H  
HETATM   37  H10 UNL     1      -5.070  -1.055   3.549  1.00  0.00           H  
HETATM   38  H11 UNL     1      -4.106  -3.001  -1.836  1.00  0.00           H  
HETATM   39  H12 UNL     1      -5.745  -2.921  -1.147  1.00  0.00           H  
HETATM   40  H13 UNL     1      -5.405  -2.138  -2.787  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.749  -2.237  -2.424  1.00  0.00           H  
HETATM   42  H15 UNL     1      -2.649  -1.311  -3.728  1.00  0.00           H  
HETATM   43  H16 UNL     1      -0.960  -0.867  -3.386  1.00  0.00           H  
HETATM   44  H17 UNL     1       3.005   0.927   1.886  1.00  0.00           H  
HETATM   45  H18 UNL     1       5.068   0.492   2.573  1.00  0.00           H  
HETATM   46  H19 UNL     1       4.446   2.124   2.876  1.00  0.00           H  
HETATM   47  H20 UNL     1       6.253   1.767   2.900  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7   24
CONECT    7    8    8   23
CONECT    8    9   33
CONECT    9   10   10   11
CONECT   11   12   12   22
CONECT   12   13   34
CONECT   13   14   16   16
CONECT   14   15
CONECT   15   35   36   37
CONECT   16   17   19
CONECT   17   18
CONECT   18   38   39   40
CONECT   19   20   22   22
CONECT   20   21
CONECT   21   41   42   43
CONECT   22   23
CONECT   24   25   25   44
CONECT   25   26
CONECT   26   27
CONECT   27   45   46   47
END
Download

SMILES for HMDB0302958 (5-Demethoxynobiletin)

COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2
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INCHI for HMDB0302958 (5-Demethoxynobiletin)

InChI=1S/C20H20O7/c1-22-14-7-6-11(8-16(14)23-2)15-10-13(21)12-9-17(24-3)19(25-4)20(26-5)18(12)27-15/h6-10H,1-5H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3'4'678-PentamethoxyflavoneChEMBL
Chemical FormulaC20H20O7
Average Molecular Weight372.3686
Monoisotopic Molecular Weight372.120902994
IUPAC Name2-(3,4-dimethoxyphenyl)-6,7,8-trimethoxy-4H-chromen-4-one
Traditional Name2-(3,4-dimethoxyphenyl)-6,7,8-trimethoxychromen-4-one
CAS Registry NumberNot Available
SMILES
COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2
InChI Identifier
InChI=1S/C20H20O7/c1-22-14-7-6-11(8-16(14)23-2)15-10-13(21)12-9-17(24-3)19(25-4)20(26-5)18(12)27-15/h6-10H,1-5H3
InChI KeyMNQMRHVEXBTNRO-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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent8-O-methylated flavonoids
Alternative Parents
Substituents
  • 3p-methoxyflavonoid-skeleton
  • 4p-methoxyflavonoid-skeleton
  • 6-methoxyflavonoid-skeleton
  • 7-methoxyflavonoid-skeleton
  • 8-methoxyflavonoid-skeleton
  • Flavone
  • Chromone
  • Benzopyran
  • O-dimethoxybenzene
  • Dimethoxybenzene
  • 1-benzopyran
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Pyranone
  • Monocyclic benzene moiety
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Ether
  • Oxacycle
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.98ALOGPS
logP2.18ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)15.58ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area72.45 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity99.29 m³·mol⁻¹ChemAxon
Polarizability38.88 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+187.59832859911
AllCCS[M+H-H2O]+184.47732859911
AllCCS[M+Na]+191.31432859911
AllCCS[M+NH4]+190.48532859911
AllCCS[M-H]-191.42332859911
AllCCS[M+Na-2H]-191.27232859911
AllCCS[M+HCOO]-191.25732859911
DeepCCS[M+H]+184.55830932474
DeepCCS[M-H]-182.230932474
DeepCCS[M-2H]-216.22230932474
DeepCCS[M+Na]+191.45130932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Demethoxynobiletin 10V, Positive-QTOFsplash10-00di-0009000000-c4e7c1b2c924186b88f22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Demethoxynobiletin 20V, Positive-QTOFsplash10-00di-0009000000-c294e9c4ee31eeca25432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Demethoxynobiletin 40V, Positive-QTOFsplash10-03du-1598000000-8299b3768713cbdc611a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Demethoxynobiletin 10V, Negative-QTOFsplash10-00di-0009000000-60960688547797d22cc82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Demethoxynobiletin 20V, Negative-QTOFsplash10-00di-0009000000-f06369516a9a1569a0cc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Demethoxynobiletin 40V, Negative-QTOFsplash10-004i-0290000000-3165f87d6aea796bb52a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Demethoxynobiletin 10V, Positive-QTOFsplash10-00di-0009000000-aa9385dbb205bb238b882021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Demethoxynobiletin 20V, Positive-QTOFsplash10-00di-0009000000-005119c3fd0ac1eff9592021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Demethoxynobiletin 40V, Positive-QTOFsplash10-06sj-0249000000-546b73686521848542132021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Demethoxynobiletin 10V, Negative-QTOFsplash10-00di-0009000000-cef598d38b8dbae9b6612021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Demethoxynobiletin 20V, Negative-QTOFsplash10-05i0-0009000000-f174bc75cf6bee81dbda2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB007053
KNApSAcK IDNot Available
Chemspider ID24699691
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available