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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:51:08 UTC

Update Date

2022-03-07 02:55:25 UTC

HMDB ID

HMDB0037599

Secondary Accession Numbers

HMDB37599

Metabolite Identification

Common Name

Isosinensetin

Description

Isosinensetin 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, isosinensetin is considered to be a flavonoid. Isosinensetin has been detected, but not quantified in, several different foods, such as citrus, fruits, mandarin orange (clementine, tangerine), and sweet oranges (Citrus sinensis). This could make isosinensetin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isosinensetin.

Structure

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

  Mrv0541 02241209282D          

 27 29  0  0  0  0            999 V2000
    2.5005   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9305    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 18  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
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 22  1  0  0  0  0
 16 21  1  0  0  0  0
 18 26  1  0  0  0  0
 19 23  1  0  0  0  0
 20 27  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END

HMDB0037599
     RDKit          3D
Isosinensetin
 47 49  0  0  0  0  0  0  0  0999 V2000
   -6.3067   -1.8742    1.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0093   -0.8445    1.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336   -0.5422    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6699   -1.2298    1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3774   -0.9610    0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147    0.0491   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297    0.3355   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464    1.3253   -1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085    1.5344   -1.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    2.4360   -2.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8829    0.7635   -1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114    0.9814   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674    1.9737   -2.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496    2.1430   -2.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479    0.1750   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752   -0.8068    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304   -1.6000    0.8070 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1037   -1.4902    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465   -1.0255    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923   -2.0182    1.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796   -1.7430    2.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034   -0.2319   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -0.3909    0.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609    0.7492   -0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780    0.4535   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5179    1.1695   -0.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2968    2.2080   -1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3897   -1.9877    2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8400   -2.8017    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8901   -1.5514    2.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8313   -2.0362    1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591   -1.5054    1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136    1.9108   -1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1495    2.9112   -3.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342    2.3940   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164    1.1428   -2.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1816    0.3683   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3766   -1.2007   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4858   -0.6962    1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5851   -2.4707    0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3506   -2.4702    3.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6201   -0.6854    2.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951   -1.7761    3.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0420    1.5471   -1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2765    2.6469   -2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6372    2.9840   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8249    1.7377   -2.6089 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  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
 14 34  1  0
 14 35  1  0
 14 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

  Mrv0541 02241209282D          

 27 29  0  0  0  0            999 V2000
    2.5005   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9305    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 18  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
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 22  1  0  0  0  0
 16 21  1  0  0  0  0
 18 26  1  0  0  0  0
 19 23  1  0  0  0  0
 20 27  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037599

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C=C2OC

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

> <INCHI_KEY>
UYCWETIUOAGWIL-UHFFFAOYSA-N

> <FORMULA>
C20H20O7

> <MOLECULAR_WEIGHT>
372.3686

> <EXACT_MASS>
372.120902994

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.80617706390403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.99

> <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>
15.25448568528391

> <JCHEM_PKA_STRONGEST_BASIC>
-4.189082567543473

> <JCHEM_POLAR_SURFACE_AREA>
72.45000000000002

> <JCHEM_REFRACTIVITY>
99.28719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isosinensetin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037599
     RDKit          3D
Isosinensetin
 47 49  0  0  0  0  0  0  0  0999 V2000
   -6.3067   -1.8742    1.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0093   -0.8445    1.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336   -0.5422    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6699   -1.2298    1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3774   -0.9610    0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147    0.0491   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297    0.3355   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464    1.3253   -1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085    1.5344   -1.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    2.4360   -2.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8829    0.7635   -1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114    0.9814   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674    1.9737   -2.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496    2.1430   -2.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479    0.1750   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752   -0.8068    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304   -1.6000    0.8070 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1037   -1.4902    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465   -1.0255    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923   -2.0182    1.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796   -1.7430    2.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034   -0.2319   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -0.3909    0.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609    0.7492   -0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780    0.4535   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5179    1.1695   -0.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2968    2.2080   -1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3897   -1.9877    2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8400   -2.8017    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8901   -1.5514    2.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8313   -2.0362    1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591   -1.5054    1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136    1.9108   -1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1495    2.9112   -3.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342    2.3940   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164    1.1428   -2.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1816    0.3683   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3766   -1.2007   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4858   -0.6962    1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5851   -2.4707    0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3506   -2.4702    3.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6201   -0.6854    2.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951   -1.7761    3.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0420    1.5471   -1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2765    2.6469   -2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6372    2.9840   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8249    1.7377   -2.6089 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  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
 14 34  1  0
 14 35  1  0
 14 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

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       4.668  -1.925   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.668  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.335   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.001  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.001  -1.925   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.335  -2.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.666   0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.666   1.925   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.666   2.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.001   1.925   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.001   0.385   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.666  -0.385   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.333   2.695   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.668   1.925   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.668   0.385   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.333  -0.385   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.666   4.235   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.002  -2.695   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       3.335  -4.235   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.333   4.235   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -3.333  -1.925   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -6.002  -0.385   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.001  -5.005   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.668  -2.695   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.337   0.385   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.337  -1.925   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.668   5.005   0.000  0.00  0.00           C+0
CONECT    1    2    6   18                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5   19                                                  
CONECT    7    4    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12   16                                                  
CONECT   12    7   11                                                       
CONECT   13   10   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   11   15   21                                                  
CONECT   17    9                                                            
CONECT   18    1   26                                                       
CONECT   19    6   23                                                       
CONECT   20   13   27                                                       
CONECT   21   16   24                                                       
CONECT   22   15   25                                                       
CONECT   23   19                                                            
CONECT   24   21                                                            
CONECT   25   22                                                            
CONECT   26   18                                                            
CONECT   27   20                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0037599
HETATM    1  C1  UNL     1      -6.307  -1.874   1.964  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.009  -0.845   1.032  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.734  -0.542   0.660  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.670  -1.230   1.178  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.377  -0.961   0.834  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.115   0.049  -0.078  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.730   0.335  -0.446  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.446   1.325  -1.342  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.909   1.534  -1.638  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.216   2.436  -2.458  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.883   0.764  -1.040  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.211   0.981  -1.342  1.00  0.00           C  
HETATM   13  O3  UNL     1       3.567   1.974  -2.246  1.00  0.00           O  
HETATM   14  C11 UNL     1       4.950   2.143  -2.510  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.148   0.175  -0.709  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.775  -0.807   0.187  1.00  0.00           C  
HETATM   17  O4  UNL     1       4.730  -1.600   0.807  1.00  0.00           O  
HETATM   18  C14 UNL     1       6.104  -1.490   0.596  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.447  -1.025   0.490  1.00  0.00           C  
HETATM   20  O5  UNL     1       2.092  -2.018   1.394  1.00  0.00           O  
HETATM   21  C16 UNL     1       1.980  -1.743   2.786  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.503  -0.232  -0.131  1.00  0.00           C  
HETATM   23  O6  UNL     1       0.236  -0.391   0.114  1.00  0.00           O  
HETATM   24  C18 UNL     1      -3.161   0.749  -0.609  1.00  0.00           C  
HETATM   25  C19 UNL     1      -4.478   0.453  -0.239  1.00  0.00           C  
HETATM   26  O7  UNL     1      -5.518   1.170  -0.784  1.00  0.00           O  
HETATM   27  C20 UNL     1      -5.297   2.208  -1.717  1.00  0.00           C  
HETATM   28  H1  UNL     1      -7.390  -1.988   2.094  1.00  0.00           H  
HETATM   29  H2  UNL     1      -5.840  -2.802   1.586  1.00  0.00           H  
HETATM   30  H3  UNL     1      -5.890  -1.551   2.943  1.00  0.00           H  
HETATM   31  H4  UNL     1      -3.831  -2.036   1.902  1.00  0.00           H  
HETATM   32  H5  UNL     1      -1.559  -1.505   1.246  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.214   1.911  -1.794  1.00  0.00           H  
HETATM   34  H7  UNL     1       5.150   2.911  -3.271  1.00  0.00           H  
HETATM   35  H8  UNL     1       5.534   2.394  -1.611  1.00  0.00           H  
HETATM   36  H9  UNL     1       5.316   1.143  -2.856  1.00  0.00           H  
HETATM   37  H10 UNL     1       5.182   0.368  -0.965  1.00  0.00           H  
HETATM   38  H11 UNL     1       6.377  -1.201  -0.441  1.00  0.00           H  
HETATM   39  H12 UNL     1       6.486  -0.696   1.303  1.00  0.00           H  
HETATM   40  H13 UNL     1       6.585  -2.471   0.867  1.00  0.00           H  
HETATM   41  H14 UNL     1       1.351  -2.470   3.304  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.620  -0.685   2.940  1.00  0.00           H  
HETATM   43  H16 UNL     1       2.995  -1.776   3.239  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.042   1.547  -1.322  1.00  0.00           H  
HETATM   45  H18 UNL     1      -6.276   2.647  -2.016  1.00  0.00           H  
HETATM   46  H19 UNL     1      -4.637   2.984  -1.315  1.00  0.00           H  
HETATM   47  H20 UNL     1      -4.825   1.738  -2.609  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   15
CONECT   13   14
CONECT   14   34   35   36
CONECT   15   16   16   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

HMDB0037599
     RDKit          3D
Isosinensetin
 47 49  0  0  0  0  0  0  0  0999 V2000
   -6.3067   -1.8742    1.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0093   -0.8445    1.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336   -0.5422    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6699   -1.2298    1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3774   -0.9610    0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147    0.0491   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297    0.3355   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464    1.3253   -1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085    1.5344   -1.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    2.4360   -2.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8829    0.7635   -1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114    0.9814   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674    1.9737   -2.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496    2.1430   -2.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479    0.1750   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752   -0.8068    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304   -1.6000    0.8070 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1037   -1.4902    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465   -1.0255    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923   -2.0182    1.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796   -1.7430    2.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034   -0.2319   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -0.3909    0.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609    0.7492   -0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780    0.4535   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5179    1.1695   -0.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2968    2.2080   -1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3897   -1.9877    2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8400   -2.8017    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8901   -1.5514    2.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8313   -2.0362    1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591   -1.5054    1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136    1.9108   -1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1495    2.9112   -3.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342    2.3940   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164    1.1428   -2.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1816    0.3683   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3766   -1.2007   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4858   -0.6962    1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5851   -2.4707    0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3506   -2.4702    3.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6201   -0.6854    2.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951   -1.7761    3.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0420    1.5471   -1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2765    2.6469   -2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6372    2.9840   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8249    1.7377   -2.6089 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  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
 14 34  1  0
 14 35  1  0
 14 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

View in JSmol View Stereo Labels

Synonyms

Value	Source
5783'4'-Pentamethoxyflavone	ChEMBL, HMDB
2-(3,4-Dimethoxyphenyl)-5,7,8-trimethoxy-4H-1-benzopyran-4-one	HMDB
3',4',5,7,8-Pentamethoxyflavone	HMDB
5,7,8,3',4'-Pentamethoxyflavone	HMDB
6-Demethoxynobiletin	HMDB

Chemical Formula

C₂₀H₂₀O₇

Average Molecular Weight

372.3686

Monoisotopic Molecular Weight

372.120902994

IUPAC Name

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

Traditional Name

isosinensetin

CAS Registry Number

17290-70-9

SMILES

COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C=C2OC

InChI Identifier

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

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111403 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037599)
Cell membrane (HMDB: HMDB0037599)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037599)

Source

Exogenous

Exogenous (HMDB: HMDB0037599)

Food

Food (HMDB: HMDB0037599)

Fruit

Citrus

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

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0037599)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037599)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	206 - 207 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0084 g/L	ALOGPS
logP	2.99	ALOGPS
logP	2.18	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	15.25	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	38.81 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]+	191.293	31661259
DarkChem	[M-H]-	192.336	31661259
DeepCCS	[M+H]+	183.14	30932474
DeepCCS	[M-H]-	180.782	30932474
DeepCCS	[M-2H]-	214.872	30932474
DeepCCS	[M+Na]+	190.1	30932474
AllCCS	[M+H]+	187.2	32859911
AllCCS	[M+H-H2O]+	184.0	32859911
AllCCS	[M+NH4]+	190.1	32859911
AllCCS	[M+Na]+	190.9	32859911
AllCCS	[M-H]-	191.7	32859911
AllCCS	[M+Na-2H]-	191.6	32859911
AllCCS	[M+HCOO]-	191.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isosinensetin	COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C=C2OC	4792.0	Standard polar	33892256
Isosinensetin	COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C=C2OC	3264.7	Standard non polar	33892256
Isosinensetin	COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C=C2OC	3390.1	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 - Isosinensetin GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-0219000000-08268d7096bba0d0e29e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isosinensetin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isosinensetin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosinensetin 10V, Positive-QTOF	splash10-00di-0009000000-069fbf0e4eecf1da732e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosinensetin 20V, Positive-QTOF	splash10-00di-0009000000-e562c8188cfed501797b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosinensetin 40V, Positive-QTOF	splash10-03du-1479000000-8930f9dcbc6832f2d415	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosinensetin 10V, Negative-QTOF	splash10-00di-0009000000-dbb9247329632f027aa1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosinensetin 20V, Negative-QTOF	splash10-00di-0009000000-8efa187824fc472aef59	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosinensetin 40V, Negative-QTOF	splash10-08gr-1295000000-47a4d29ba0d8a6deadb6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosinensetin 10V, Positive-QTOF	splash10-00di-0009000000-aa9385dbb205bb238b88	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosinensetin 20V, Positive-QTOF	splash10-00di-0009000000-005119c3fd0ac1eff959	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosinensetin 40V, Positive-QTOF	splash10-06sj-0249000000-546b7368652184854213	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosinensetin 10V, Negative-QTOF	splash10-00di-0009000000-cef598d38b8dbae9b661	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosinensetin 20V, Negative-QTOF	splash10-05i0-0009000000-f174bc75cf6bee81dbda	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016709

KNApSAcK ID

C00003912

Chemspider ID

548876

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

632135

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Isosinensetin (HMDB0037599)

MOL for HMDB0037599 (Isosinensetin)

3D MOL for HMDB0037599 (Isosinensetin)

3D SDF for HMDB0037599 (Isosinensetin)

3D-SDF for HMDB0037599 (Isosinensetin)

PDB for HMDB0037599 (Isosinensetin)

3D PDB for HMDB0037599 (Isosinensetin)

SMILES for HMDB0037599 (Isosinensetin)

INCHI for HMDB0037599 (Isosinensetin)

Structure for HMDB0037599 (Isosinensetin)

3D Structure for HMDB0037599 (Isosinensetin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra