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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:30 UTC

Update Date

2022-03-07 02:52:35 UTC

HMDB ID

HMDB0030539

Secondary Accession Numbers

HMDB30539

Metabolite Identification

Common Name

Tangeritin

Description

Tangeritin 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, tangeritin is considered to be a flavonoid. Tangeritin is a bitter tasting compound. Tangeritin is found, on average, in the highest concentration within sweet oranges (Citrus sinensis). Tangeritin has also been detected, but not quantified in, several different foods, such as mandarin orange (clementine, tangerine), broccolis (Brassica oleracea var. italica), green tea, sweet bays (Laurus nobilis), and black tea. This could make tangeritin a potential biomarker for the consumption of these foods. Tangeritin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Tangeritin.

Structure

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

  Mrv0541 05061305202D          

 27 29  0  0  0  0            999 V2000
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 13  2  0  0  0  0
 22  1  1  0  0  0  0
 22 12  1  0  0  0  0
 23  2  1  0  0  0  0
 23 16  1  0  0  0  0
 24  3  1  0  0  0  0
 24 18  1  0  0  0  0
 25  4  1  0  0  0  0
 25 19  1  0  0  0  0
 26  5  1  0  0  0  0
 26 20  1  0  0  0  0
 27 14  1  0  0  0  0
 27 17  1  0  0  0  0
M  END

HMDB0030539
     RDKit          3D
Tangeritin
 47 49  0  0  0  0  0  0  0  0999 V2000
    7.4162    1.1984   -0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9519   -0.1072   -0.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5950   -0.3333   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0779   -1.5832    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077   -1.8227    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465   -0.7693   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995   -0.9060   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491   -2.1336    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464   -2.3052    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501   -3.4346    0.5483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933   -1.1650    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679   -1.2389    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435   -2.4873    0.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487   -3.3245   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878   -0.1485   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8740   -0.2137    0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6274   -0.4824   -1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8881    1.0711   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890    2.1875   -0.4985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0656    2.9889    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162    1.1557   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555    2.3981   -0.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    3.2074    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931    0.0661   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5949    0.1158   -0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3688    0.4868   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214    0.7019   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0998    1.4601   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5317    1.2476   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9793    1.9110    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7575   -2.4072    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689   -2.8218    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4082   -3.0406    0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6301   -3.1949   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232   -4.4072   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595   -3.1100   -1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2673   -1.3662   -0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9679   -0.7664   -2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2339    0.4109   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795    2.5285    1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1618    3.1513    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5552    3.9654    0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206    2.8819    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898    4.2757    0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212    3.1327    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098    1.3220   -0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1030    1.7051   -0.6085 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
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
  6 26  1  0
 26 27  2  0
 27  3  1  0
 25  7  1  0
 24 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
 14 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 26 46  1  0
 27 47  1  0
M  END

  Mrv0541 05061305202D          

 27 29  0  0  0  0            999 V2000
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 13  2  0  0  0  0
 22  1  1  0  0  0  0
 22 12  1  0  0  0  0
 23  2  1  0  0  0  0
 23 16  1  0  0  0  0
 24  3  1  0  0  0  0
 24 18  1  0  0  0  0
 25  4  1  0  0  0  0
 25 19  1  0  0  0  0
 26  5  1  0  0  0  0
 26 20  1  0  0  0  0
 27 14  1  0  0  0  0
 27 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030539

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
ULSUXBXHSYSGDT-UHFFFAOYSA-N

> <FORMULA>
C20H20O7

> <MOLECULAR_WEIGHT>
372.3686

> <EXACT_MASS>
372.120902994

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.79702849913625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.1790287703333333

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.263192117446298

> <JCHEM_PKA_STRONGEST_BASIC>
-4.213504789736567

> <JCHEM_POLAR_SURFACE_AREA>
72.45000000000002

> <JCHEM_REFRACTIVITY>
99.28719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tangeretin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030539
     RDKit          3D
Tangeritin
 47 49  0  0  0  0  0  0  0  0999 V2000
    7.4162    1.1984   -0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9519   -0.1072   -0.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5950   -0.3333   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0779   -1.5832    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077   -1.8227    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465   -0.7693   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995   -0.9060   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491   -2.1336    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464   -2.3052    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501   -3.4346    0.5483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933   -1.1650    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679   -1.2389    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435   -2.4873    0.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487   -3.3245   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878   -0.1485   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8740   -0.2137    0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6274   -0.4824   -1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8881    1.0711   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890    2.1875   -0.4985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0656    2.9889    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162    1.1557   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555    2.3981   -0.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    3.2074    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931    0.0661   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5949    0.1158   -0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3688    0.4868   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214    0.7019   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0998    1.4601   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5317    1.2476   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9793    1.9110    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7575   -2.4072    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689   -2.8218    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4082   -3.0406    0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6301   -3.1949   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232   -4.4072   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595   -3.1100   -1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2673   -1.3662   -0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9679   -0.7664   -2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2339    0.4109   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795    2.5285    1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1618    3.1513    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5552    3.9654    0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206    2.8819    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898    4.2757    0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212    3.1327    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098    1.3220   -0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1030    1.7051   -0.6085 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
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
  6 26  1  0
 26 27  2  0
 27  3  1  0
 25  7  1  0
 24 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
 14 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 26 46  1  0
 27 47  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6    8   11                                                       
CONECT    7    9   11                                                       
CONECT    8    6   12                                                       
CONECT    9    7   12                                                       
CONECT   10   13   14                                                       
CONECT   11    6    7   14                                                  
CONECT   12    8    9   22                                                  
CONECT   13   10   15   21                                                  
CONECT   14   10   11   27                                                  
CONECT   15   13   16   17                                                  
CONECT   16   15   18   23                                                  
CONECT   17   15   19   27                                                  
CONECT   18   16   20   24                                                  
CONECT   19   17   20   25                                                  
CONECT   20   18   19   26                                                  
CONECT   21   13                                                            
CONECT   22    1   12                                                       
CONECT   23    2   16                                                       
CONECT   24    3   18                                                       
CONECT   25    4   19                                                       
CONECT   26    5   20                                                       
CONECT   27   14   17                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0030539
HETATM    1  C1  UNL     1       7.416   1.198  -0.563  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.952  -0.107  -0.294  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.595  -0.333  -0.218  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.078  -1.583   0.040  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.708  -1.823   0.120  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.846  -0.769  -0.068  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.400  -0.906  -0.007  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.849  -2.134   0.248  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.546  -2.305   0.314  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.050  -3.435   0.548  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.293  -1.165   0.107  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.668  -1.239   0.153  1.00  0.00           C  
HETATM   13  O3  UNL     1      -3.244  -2.487   0.413  1.00  0.00           O  
HETATM   14  C11 UNL     1      -3.549  -3.325  -0.659  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.488  -0.148  -0.043  1.00  0.00           C  
HETATM   16  O4  UNL     1      -4.874  -0.214   0.002  1.00  0.00           O  
HETATM   17  C13 UNL     1      -5.627  -0.482  -1.166  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.888   1.071  -0.297  1.00  0.00           C  
HETATM   19  O5  UNL     1      -3.689   2.187  -0.499  1.00  0.00           O  
HETATM   20  C15 UNL     1      -4.066   2.989   0.603  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.516   1.156  -0.346  1.00  0.00           C  
HETATM   22  O6  UNL     1      -0.955   2.398  -0.604  1.00  0.00           O  
HETATM   23  C17 UNL     1      -0.673   3.207   0.539  1.00  0.00           C  
HETATM   24  C18 UNL     1      -0.693   0.066  -0.150  1.00  0.00           C  
HETATM   25  O7  UNL     1       0.595   0.116  -0.190  1.00  0.00           O  
HETATM   26  C19 UNL     1       3.369   0.487  -0.328  1.00  0.00           C  
HETATM   27  C20 UNL     1       4.721   0.702  -0.402  1.00  0.00           C  
HETATM   28  H1  UNL     1       7.100   1.460  -1.597  1.00  0.00           H  
HETATM   29  H2  UNL     1       8.532   1.248  -0.455  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.979   1.911   0.176  1.00  0.00           H  
HETATM   31  H4  UNL     1       5.757  -2.407   0.187  1.00  0.00           H  
HETATM   32  H5  UNL     1       3.369  -2.822   0.325  1.00  0.00           H  
HETATM   33  H6  UNL     1       1.408  -3.041   0.413  1.00  0.00           H  
HETATM   34  H7  UNL     1      -4.630  -3.195  -0.931  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.423  -4.407  -0.443  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.959  -3.110  -1.573  1.00  0.00           H  
HETATM   37  H10 UNL     1      -6.267  -1.366  -0.964  1.00  0.00           H  
HETATM   38  H11 UNL     1      -4.968  -0.766  -2.016  1.00  0.00           H  
HETATM   39  H12 UNL     1      -6.234   0.411  -1.428  1.00  0.00           H  
HETATM   40  H13 UNL     1      -3.779   2.528   1.581  1.00  0.00           H  
HETATM   41  H14 UNL     1      -5.162   3.151   0.653  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.555   3.965   0.557  1.00  0.00           H  
HETATM   43  H16 UNL     1      -1.221   2.882   1.428  1.00  0.00           H  
HETATM   44  H17 UNL     1      -0.890   4.276   0.345  1.00  0.00           H  
HETATM   45  H18 UNL     1       0.421   3.133   0.803  1.00  0.00           H  
HETATM   46  H19 UNL     1       2.710   1.322  -0.477  1.00  0.00           H  
HETATM   47  H20 UNL     1       5.103   1.705  -0.609  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7   26
CONECT    7    8    8   25
CONECT    8    9   33
CONECT    9   10   10   11
CONECT   11   12   12   24
CONECT   12   13   15
CONECT   13   14
CONECT   14   34   35   36
CONECT   15   16   18   18
CONECT   16   17
CONECT   17   37   38   39
CONECT   18   19   21
CONECT   19   20
CONECT   20   40   41   42
CONECT   21   22   24   24
CONECT   22   23
CONECT   23   43   44   45
CONECT   24   25
CONECT   26   27   27   46
CONECT   27   47
END

HMDB0030539
     RDKit          3D
Tangeritin
 47 49  0  0  0  0  0  0  0  0999 V2000
    7.4162    1.1984   -0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9519   -0.1072   -0.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5950   -0.3333   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0779   -1.5832    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077   -1.8227    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465   -0.7693   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995   -0.9060   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491   -2.1336    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464   -2.3052    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501   -3.4346    0.5483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933   -1.1650    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679   -1.2389    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435   -2.4873    0.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487   -3.3245   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878   -0.1485   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8740   -0.2137    0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6274   -0.4824   -1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8881    1.0711   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890    2.1875   -0.4985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0656    2.9889    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162    1.1557   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555    2.3981   -0.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    3.2074    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931    0.0661   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5949    0.1158   -0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3688    0.4868   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214    0.7019   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0998    1.4601   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5317    1.2476   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9793    1.9110    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7575   -2.4072    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689   -2.8218    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4082   -3.0406    0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6301   -3.1949   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232   -4.4072   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595   -3.1100   -1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2673   -1.3662   -0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9679   -0.7664   -2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2339    0.4109   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795    2.5285    1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1618    3.1513    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5552    3.9654    0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206    2.8819    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898    4.2757    0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212    3.1327    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098    1.3220   -0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1030    1.7051   -0.6085 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
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
  6 26  1  0
 26 27  2  0
 27  3  1  0
 25  7  1  0
 24 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
 14 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 26 46  1  0
 27 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4',5,6,7,8-Pentamethoxyflavone	ChEBI
5,6,7,8,4'-Pentamethoxyflavone	ChEBI
5,6,7,8-Tetramethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one	ChEBI
Tangeritin	ChEBI
4',5,6,7,8-Pentamethoxy-flavone	HMDB, MeSH
5,6,7,8-Tetramethoxy-2-(4-methoxyphenyl)-4-benzopyrone	HMDB
5,6,7,8-Tetramethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, 9ci	HMDB
5,6,7,8-Tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one	HMDB
Flavone, 4',5,6,7,8-pentamethoxy- (7ci,8ci)	HMDB
Flavone, 5,6,7,8,4'-pentamethoxy	HMDB
Pentamethoxyflavone	HMDB
Ponkanetin	HMDB
Tangeretin (6ci)	HMDB

Chemical Formula

C₂₀H₂₀O₇

Average Molecular Weight

372.3686

Monoisotopic Molecular Weight

372.120902994

IUPAC Name

5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

Traditional Name

tangeretin

CAS Registry Number

481-53-8

SMILES

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

InChI Identifier

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

InChI Key

ULSUXBXHSYSGDT-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

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

pentamethoxyflavone (CHEBI:9400 )
flavones (C10190 )
Flavones and Flavonols (C10190 )
Flavones and Flavonols (LMPK12111443 )

Ontology

Physiological effect

Organoleptic effect

Taste

Bitter

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030539)
Cell membrane (HMDB: HMDB0030539)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030539)

Source

Endogenous

Endogenous (HMDB: HMDB0030539)

Plant

Plant (HMDB: HMDB0030539)

Exogenous

Food

Food (HMDB: HMDB0030539)

Fruit

Pome

Apple (FooDB: FOOD00105)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Citrus (FooDB: FOOD00859)

Berry

Lingonberry (FooDB: FOOD00194)

Fruits (FooDB: FOOD00871)

Vegetable

Cabbage

Broccoli (FooDB: FOOD00034)

Onion-family vegetable

Garden onion (var.) (FooDB: FOOD00226)

Herb and spice

Herb

Parsley (FooDB: FOOD00131)
Sweet bay (FooDB: FOOD00097)

Tea

Tea (FooDB: FOOD00038)
Black tea (FooDB: FOOD00907)
Green tea (FooDB: FOOD00908)

Beverage

Fermented beverage

Grape wine (FooDB: FOOD00612)

Exogenous (HMDB: HMDB0030539)

Process

Not Available

Role

Industrial applicationBiological role

Modulator

Apoptotic (HMDB: HMDB0030539)

Inhibitor

Enzyme inhibitor

ERK1 inhibitor (HMDB: HMDB0030539)
ERK2 inhibitor (HMDB: HMDB0030539)

Multidrug resistance inhibitor (HMDB: HMDB0030539)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	154 °C	Not Available
Boiling Point	565.00 to 566.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	8.7 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.788 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Baker	187.905	30932474
[M+H]+	Not Available	184.9	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001480

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0093 g/L	ALOGPS
logP	2.88	ALOGPS
logP	2.18	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	15.26	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	72.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	99.29 m³·mol⁻¹	ChemAxon
Polarizability	38.8 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]+	187.307	31661259
DarkChem	[M-H]-	188.838	31661259
DeepCCS	[M+H]+	181.281	30932474
DeepCCS	[M-H]-	178.923	30932474
DeepCCS	[M-2H]-	212.828	30932474
DeepCCS	[M+Na]+	188.056	30932474
AllCCS	[M+H]+	187.7	32859911
AllCCS	[M+H-H2O]+	184.6	32859911
AllCCS	[M+NH4]+	190.6	32859911
AllCCS	[M+Na]+	191.4	32859911
AllCCS	[M-H]-	192.0	32859911
AllCCS	[M+Na-2H]-	192.0	32859911
AllCCS	[M+HCOO]-	192.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tangeritin	COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1	4614.7	Standard polar	33892256
Tangeritin	COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1	3185.7	Standard non polar	33892256
Tangeritin	COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1	3210.7	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 - Tangeritin GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-0229000000-e6e9ad7413b10f4d2f60	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tangeritin 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 - Tangeritin Linear Ion Trap , negative-QTOF	splash10-0udi-0009000000-ee2b46e43857d53e36ea	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tangeritin Linear Ion Trap , negative-QTOF	splash10-0ue9-0958000000-95f79379a8770cf234f4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tangeritin Linear Ion Trap , negative-QTOF	splash10-001i-0952000000-385e0c59e575279d1929	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tangeritin Linear Ion Trap , negative-QTOF	splash10-001i-0962000000-4ce20f8bebfb893364c7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tangeritin Linear Ion Trap , negative-QTOF	splash10-001i-0950000000-e79b83fbcdc12ca4342b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tangeritin Linear Ion Trap , negative-QTOF	splash10-001i-0972000000-83a368b34c5d8037313d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tangeritin Linear Ion Trap , negative-QTOF	splash10-0f6t-0092000000-92f00f21de9842c77822	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tangeritin Linear Ion Trap , positive-QTOF	splash10-0a4l-0009000000-a7c011cb08d063f98b3f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tangeritin Linear Ion Trap , positive-QTOF	splash10-0a4l-0009000000-a7c8c2980e91305fecf4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tangeritin Linear Ion Trap , positive-QTOF	splash10-0a4l-0009000000-5acd0f1ad174af992dfb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tangeritin Linear Ion Trap , positive-QTOF	splash10-000t-0009000000-35763dc54f1cba9960fd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tangeritin Linear Ion Trap , positive-QTOF	splash10-0a4l-0009000000-557dbb4d489762f5c6c4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tangeritin Linear Ion Trap , positive-QTOF	splash10-0a4l-0009000000-e5388c8cb4caef8a8398	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tangeritin Linear Ion Trap , positive-QTOF	splash10-052f-0009000000-59afa2bdabbf2a62b6ee	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tangeritin Linear Ion Trap , positive-QTOF	splash10-0a4l-0009000000-8f99cd4efaf456f16bd1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tangeritin , positive-QTOF	splash10-0006-0579000000-a6a3232db05025b3a8ec	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tangeritin , positive-QTOF	splash10-0006-0359000000-37d7e88884dbac30de10	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tangeritin 40V, Positive-QTOF	splash10-0006-0489000000-2315290c34940c8911af	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tangeritin 20V, Positive-QTOF	splash10-006x-0009000000-ade42d3073bd96a1c4e1	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tangeritin 10V, Positive-QTOF	splash10-00di-0009000000-af49c5c40b1713ce986a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tangeritin 20V, Positive-QTOF	splash10-00di-0009000000-ed0776ee5a241620324c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tangeritin 40V, Positive-QTOF	splash10-01ox-0249000000-1ea96f27298b5874e53b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tangeritin 10V, Negative-QTOF	splash10-00di-0009000000-297810d36d9613c636c8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tangeritin 20V, Negative-QTOF	splash10-00di-0009000000-f9cba6ad31aa4a2c1f91	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tangeritin 40V, Negative-QTOF	splash10-0a4l-1269000000-2c95b789a68359ce6e70	2015-04-25	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

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tangeritin

METLIN ID

Not Available

PubChem Compound

68077

PDB ID

Not Available

ChEBI ID

9400

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1055961

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 Tangeritin (HMDB0030539)

MOL for HMDB0030539 (Tangeritin)

3D MOL for HMDB0030539 (Tangeritin)

3D SDF for HMDB0030539 (Tangeritin)

3D-SDF for HMDB0030539 (Tangeritin)

PDB for HMDB0030539 (Tangeritin)

3D PDB for HMDB0030539 (Tangeritin)

SMILES for HMDB0030539 (Tangeritin)

INCHI for HMDB0030539 (Tangeritin)

Structure for HMDB0030539 (Tangeritin)

3D Structure for HMDB0030539 (Tangeritin)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra