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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:45:33 UTC

Update Date

2022-03-07 02:56:53 UTC

HMDB ID

HMDB0041113

Secondary Accession Numbers

HMDB41113

Metabolite Identification

Common Name

Artonin U

Description

Artonin U belongs to the class of organic compounds known as 8-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 8-position. Thus, artonin u is considered to be a flavonoid. Artonin U has been detected, but not quantified in, fruits and jackfruits (Artocarpus heterophyllus). This could make artonin u a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Artonin U.

Structure

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


  Mrv0541 05061312232D          

 26 28  0  0  0  0            999 V2000
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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   -1.2375    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   -1.6500    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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    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
    4.2868    0.0000    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  4  2  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 18 10  2  0  0  0  0
 18 13  1  0  0  0  0
 19 11  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 15  1  0  0  0  0
 21 20  2  0  0  0  0
 22 14  1  0  0  0  0
 23 16  2  0  0  0  0
 24 17  1  0  0  0  0
 25  3  1  0  0  0  0
 25 19  1  0  0  0  0
 26 18  1  0  0  0  0
 26 21  1  0  0  0  0
M  END

HMDB0041113
     RDKit          3D
Artonin U
 46 48  0  0  0  0  0  0  0  0999 V2000
   -4.3869   -1.8312    1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245   -0.9825    0.9513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148   -1.4597    0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -2.7929    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -3.3355    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546   -4.6761    0.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467   -2.4281    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255   -2.8813    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797   -4.0707    0.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8034   -1.9546   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258   -0.6149   -0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567    0.3591   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504    1.7078   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1804    2.6634   -0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4790    2.3009   -1.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4858    3.2030   -1.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8280    0.9791   -1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8638    0.0261   -0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727   -0.2400   -0.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949   -1.0559    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996   -0.5867    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393    0.8530    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277    1.2824    0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435    1.8395    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1574    2.0230   -1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591    2.2803    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2489   -1.1864    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -2.5041    2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6882   -2.5076    0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193   -3.4975    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827   -5.2815    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099   -2.3170   -0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    2.0410   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358    3.7253   -1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2817    4.1855   -1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8320    0.6394   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -1.0128   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502    1.4685    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007    1.1375   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584    1.1581    1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3023    2.7236   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781    2.4645   -1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150    1.0838   -1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5041    2.3834   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930    3.1961    1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990    1.4927    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 21  3  1  0
 20  7  1  0
 18 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
 10 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 22 38  1  0
 22 39  1  0
 23 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
M  END


  Mrv0541 05061312232D          

 26 28  0  0  0  0            999 V2000
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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   -1.2375    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   -1.6500    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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    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
    4.2868    0.0000    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  4  2  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 18 10  2  0  0  0  0
 18 13  1  0  0  0  0
 19 11  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 15  1  0  0  0  0
 21 20  2  0  0  0  0
 22 14  1  0  0  0  0
 23 16  2  0  0  0  0
 24 17  1  0  0  0  0
 25  3  1  0  0  0  0
 25 19  1  0  0  0  0
 26 18  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041113

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(CC=C(C)C)C2=C(C(O)=C1)C(=O)C=C(O2)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O5/c1-12(2)4-9-15-19(25-3)11-17(24)20-16(23)10-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,10-11,22,24H,9H2,1-3H3

> <INCHI_KEY>
BSZYNZDGUZYMDL-UHFFFAOYSA-N

> <FORMULA>
C21H20O5

> <MOLECULAR_WEIGHT>
352.3805

> <EXACT_MASS>
352.13107375

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.81121615395566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
4.581150188999999

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.941803376925007

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.318833789761442

> <JCHEM_PKA_STRONGEST_BASIC>
-4.755585305616687

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
101.63899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
artonin U

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041113
     RDKit          3D
Artonin U
 46 48  0  0  0  0  0  0  0  0999 V2000
   -4.3869   -1.8312    1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245   -0.9825    0.9513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148   -1.4597    0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -2.7929    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -3.3355    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546   -4.6761    0.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467   -2.4281    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255   -2.8813    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797   -4.0707    0.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8034   -1.9546   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258   -0.6149   -0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567    0.3591   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504    1.7078   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1804    2.6634   -0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4790    2.3009   -1.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4858    3.2030   -1.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8280    0.9791   -1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8638    0.0261   -0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727   -0.2400   -0.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949   -1.0559    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996   -0.5867    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393    0.8530    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277    1.2824    0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435    1.8395    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1574    2.0230   -1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591    2.2803    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2489   -1.1864    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -2.5041    2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6882   -2.5076    0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193   -3.4975    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827   -5.2815    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099   -2.3170   -0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    2.0410   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358    3.7253   -1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2817    4.1855   -1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8320    0.6394   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -1.0128   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502    1.4685    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007    1.1375   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584    1.1581    1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3023    2.7236   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781    2.4645   -1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150    1.0838   -1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5041    2.3834   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930    3.1961    1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990    1.4927    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 21  3  1  0
 20  7  1  0
 18 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
 10 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 22 38  1  0
 22 39  1  0
 23 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  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  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -3.080   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   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -4.620   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      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   2.310   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       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   25                                                            
CONECT    4    9   12                                                       
CONECT    5    7   13                                                       
CONECT    6    8   13                                                       
CONECT    7    5   14                                                       
CONECT    8    6   14                                                       
CONECT    9    4   15                                                       
CONECT   10   16   18                                                       
CONECT   11   17   19                                                       
CONECT   12    1    2    4                                                  
CONECT   13    5    6   18                                                  
CONECT   14    7    8   22                                                  
CONECT   15    9   19   21                                                  
CONECT   16   10   20   23                                                  
CONECT   17   11   20   24                                                  
CONECT   18   10   13   26                                                  
CONECT   19   11   15   25                                                  
CONECT   20   16   17   21                                                  
CONECT   21   15   20   26                                                  
CONECT   22   14                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25    3   19                                                       
CONECT   26   18   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0041113
HETATM    1  C1  UNL     1      -4.387  -1.831   1.269  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.325  -0.983   0.951  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.015  -1.460   0.753  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.738  -2.793   0.868  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.450  -3.335   0.683  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.255  -4.676   0.815  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.547  -2.428   0.370  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.825  -2.881   0.173  1.00  0.00           C  
HETATM    9  O3  UNL     1       2.180  -4.071   0.255  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.803  -1.955  -0.139  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.526  -0.615  -0.255  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.557   0.359  -0.584  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.250   1.708  -0.678  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.180   2.663  -0.988  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.479   2.301  -1.220  1.00  0.00           C  
HETATM   16  O4  UNL     1       6.486   3.203  -1.540  1.00  0.00           O  
HETATM   17  C13 UNL     1       5.828   0.979  -1.138  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.864   0.026  -0.821  1.00  0.00           C  
HETATM   19  O5  UNL     1       1.273  -0.240  -0.054  1.00  0.00           O  
HETATM   20  C15 UNL     1       0.295  -1.056   0.245  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.000  -0.587   0.441  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.239   0.853   0.303  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.528   1.282   0.896  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.443   1.840   0.129  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.157   2.023  -1.317  1.00  0.00           C  
HETATM   26  C21 UNL     1      -4.759   2.280   0.710  1.00  0.00           C  
HETATM   27  H1  UNL     1      -5.249  -1.186   1.568  1.00  0.00           H  
HETATM   28  H2  UNL     1      -4.200  -2.504   2.124  1.00  0.00           H  
HETATM   29  H3  UNL     1      -4.688  -2.508   0.423  1.00  0.00           H  
HETATM   30  H4  UNL     1      -2.519  -3.497   1.113  1.00  0.00           H  
HETATM   31  H5  UNL     1       0.483  -5.281   0.748  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.810  -2.317  -0.293  1.00  0.00           H  
HETATM   33  H7  UNL     1       2.225   2.041  -0.501  1.00  0.00           H  
HETATM   34  H8  UNL     1       3.936   3.725  -1.061  1.00  0.00           H  
HETATM   35  H9  UNL     1       6.282   4.185  -1.613  1.00  0.00           H  
HETATM   36  H10 UNL     1       6.832   0.639  -1.311  1.00  0.00           H  
HETATM   37  H11 UNL     1       5.193  -1.013  -0.769  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.450   1.468   0.799  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.201   1.138  -0.764  1.00  0.00           H  
HETATM   40  H14 UNL     1      -2.758   1.158   1.952  1.00  0.00           H  
HETATM   41  H15 UNL     1      -2.302   2.724  -1.500  1.00  0.00           H  
HETATM   42  H16 UNL     1      -4.078   2.465  -1.798  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.915   1.084  -1.835  1.00  0.00           H  
HETATM   44  H18 UNL     1      -5.504   2.383  -0.108  1.00  0.00           H  
HETATM   45  H19 UNL     1      -4.593   3.196   1.284  1.00  0.00           H  
HETATM   46  H20 UNL     1      -5.099   1.493   1.416  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   30
CONECT    5    6    7    7
CONECT    6   31
CONECT    7    8   20
CONECT    8    9    9   10
CONECT   10   11   11   32
CONECT   11   12   19
CONECT   12   13   13   18
CONECT   13   14   33
CONECT   14   15   15   34
CONECT   15   16   17
CONECT   16   35
CONECT   17   18   18   36
CONECT   18   37
CONECT   19   20
CONECT   20   21   21
CONECT   21   22
CONECT   22   23   38   39
CONECT   23   24   24   40
CONECT   24   25   26
CONECT   25   41   42   43
CONECT   26   44   45   46
END

HMDB0041113
     RDKit          3D
Artonin U
 46 48  0  0  0  0  0  0  0  0999 V2000
   -4.3869   -1.8312    1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245   -0.9825    0.9513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148   -1.4597    0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -2.7929    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -3.3355    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546   -4.6761    0.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467   -2.4281    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255   -2.8813    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797   -4.0707    0.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8034   -1.9546   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258   -0.6149   -0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567    0.3591   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504    1.7078   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1804    2.6634   -0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4790    2.3009   -1.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4858    3.2030   -1.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8280    0.9791   -1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8638    0.0261   -0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727   -0.2400   -0.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949   -1.0559    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996   -0.5867    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393    0.8530    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277    1.2824    0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435    1.8395    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1574    2.0230   -1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591    2.2803    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2489   -1.1864    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -2.5041    2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6882   -2.5076    0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193   -3.4975    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827   -5.2815    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099   -2.3170   -0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    2.0410   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358    3.7253   -1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2817    4.1855   -1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8320    0.6394   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -1.0128   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502    1.4685    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007    1.1375   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584    1.1581    1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3023    2.7236   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781    2.4645   -1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150    1.0838   -1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5041    2.3834   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930    3.1961    1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990    1.4927    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 21  3  1  0
 20  7  1  0
 18 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
 10 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 22 38  1  0
 22 39  1  0
 23 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4',5-Dihydroxy-7-methoxy-8-prenylflavone	HMDB
5-Hydroxy-2-(4-hydroxyphenyl)-7-methoxy-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one	HMDB

Chemical Formula

C₂₁H₂₀O₅

Average Molecular Weight

352.3805

Monoisotopic Molecular Weight

352.13107375

IUPAC Name

5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

Traditional Name

artonin U

CAS Registry Number

123549-17-7

SMILES

COC1=C(CC=C(C)C)C2=C(C(O)=C1)C(=O)C=C(O2)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C21H20O5/c1-12(2)4-9-15-19(25-3)11-17(24)20-16(23)10-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,10-11,22,24H,9H2,1-3H3

InChI Key

BSZYNZDGUZYMDL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

8-prenylated flavones

Alternative Parents

Substituents

8-prenylated flavone
7-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111015 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041113)

Cellular substructure

Membrane (HMDB: HMDB0041113)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041113)

Source

Exogenous

Food

Food (HMDB: HMDB0041113)

Fruit

Tropical fruit

Jackfruit (FooDB: FOOD00384)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0041113)

Not Available

Nutrient (HMDB: HMDB0041113)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	238 - 239 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.28 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0065 g/L	ALOGPS
logP	4.22	ALOGPS
logP	4.58	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	8.32	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	101.64 m³·mol⁻¹	ChemAxon
Polarizability	37.81 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	188.648	30932474
DeepCCS	[M-H]-	186.29	30932474
DeepCCS	[M-2H]-	220.073	30932474
DeepCCS	[M+Na]+	195.375	30932474
AllCCS	[M+H]+	185.1	32859911
AllCCS	[M+H-H2O]+	181.8	32859911
AllCCS	[M+NH4]+	188.1	32859911
AllCCS	[M+Na]+	189.0	32859911
AllCCS	[M-H]-	183.5	32859911
AllCCS	[M+Na-2H]-	183.0	32859911
AllCCS	[M+HCOO]-	182.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Artonin U	COC1=C(CC=C(C)C)C2=C(C(O)=C1)C(=O)C=C(O2)C1=CC=C(O)C=C1	4730.4	Standard polar	33892256
Artonin U	COC1=C(CC=C(C)C)C2=C(C(O)=C1)C(=O)C=C(O2)C1=CC=C(O)C=C1	3355.2	Standard non polar	33892256
Artonin U	COC1=C(CC=C(C)C)C2=C(C(O)=C1)C(=O)C=C(O2)C1=CC=C(O)C=C1	3444.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Artonin U,1TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1CC=C(C)C	3378.3	Semi standard non polar	33892256
Artonin U,1TMS,isomer #2	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1CC=C(C)C	3407.7	Semi standard non polar	33892256
Artonin U,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1CC=C(C)C	3323.3	Semi standard non polar	33892256
Artonin U,1TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1CC=C(C)C	3611.7	Semi standard non polar	33892256
Artonin U,1TBDMS,isomer #2	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1CC=C(C)C	3642.9	Semi standard non polar	33892256
Artonin U,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1CC=C(C)C	3830.0	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 - Artonin U GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dr-1029000000-b607d86733c2cda7c9ec	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin U GC-MS (2 TMS) - 70eV, Positive	splash10-0089-2121900000-6ed8d1d528b6e419efcc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin U 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 - Artonin U 10V, Positive-QTOF	splash10-0udi-0009000000-56ec9c33eac7a727877d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin U 20V, Positive-QTOF	splash10-0pvs-8059000000-a59be97e2f0440994d69	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin U 40V, Positive-QTOF	splash10-0aor-9131000000-c0dc17985ccd9f82bbe7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin U 10V, Negative-QTOF	splash10-0udi-0009000000-b2af354bdc596b5bfa2b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin U 20V, Negative-QTOF	splash10-0udi-0019000000-4969f0137807ce811bf2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin U 40V, Negative-QTOF	splash10-06di-2936000000-0fe2bf3862b9f2567bc3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin U 10V, Negative-QTOF	splash10-0udi-0009000000-1d6850ea890a8c9b9a28	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin U 20V, Negative-QTOF	splash10-0zg0-0009000000-abde728a1128c618231d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin U 10V, Positive-QTOF	splash10-0udi-0009000000-2df5fd0e444f819c89d0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin U 20V, Positive-QTOF	splash10-0udi-0009000000-427c924e6bdff42bdb4e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin U 40V, Positive-QTOF	splash10-0ikl-0249000000-fc763badc112021fa568	2021-09-23	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

FDB020995

KNApSAcK ID

C00013410

Chemspider ID

24843976

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44258358

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1889671

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 Artonin U (HMDB0041113)

MOL for HMDB0041113 (Artonin U)

3D MOL for HMDB0041113 (Artonin U)

3D SDF for HMDB0041113 (Artonin U)

3D-SDF for HMDB0041113 (Artonin U)

PDB for HMDB0041113 (Artonin U)

3D PDB for HMDB0041113 (Artonin U)

SMILES for HMDB0041113 (Artonin U)

INCHI for HMDB0041113 (Artonin U)

Structure for HMDB0041113 (Artonin U)

3D Structure for HMDB0041113 (Artonin U)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra