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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:59 UTC

Update Date

2022-03-07 02:52:33 UTC

HMDB ID

HMDB0030467

Secondary Accession Numbers

HMDB30467

Metabolite Identification

Common Name

Artocarpetin A

Description

Artocarpetin A 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. Based on a literature review a significant number of articles have been published on Artocarpetin A.

Structure

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


  Mrv0541 05061305152D          

 27 29  0  0  0  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -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
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    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
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  2  0  0  0  0
 16  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18  9  1  0  0  0  0
 18 14  2  0  0  0  0
 19 10  2  0  0  0  0
 19 13  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 14  1  0  0  0  0
 21 20  2  0  0  0  0
 22 12  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  2  0  0  0  0
 26  3  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 27 21  1  0  0  0  0
M  END

HMDB0030467
     RDKit          3D
Artocarpetin A
 47 49  0  0  0  0  0  0  0  0999 V2000
   -4.7751   -1.6616    0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6514   -1.0918    0.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4046   -1.2512    0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791   -1.9610    1.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782   -2.1572    2.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911   -2.8658    3.7305 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616   -1.6303    1.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820   -1.8072    2.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226   -2.4386    3.6617 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911   -1.2360    1.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709   -0.5506    0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739    0.0748    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820    0.7464   -1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772    1.3376   -1.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029    1.3055   -1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3858    1.9336   -2.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6878    0.6453   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6715    0.0275    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0442   -0.6146    1.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349   -0.4431    0.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0315   -0.9280    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594   -0.7306    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    0.0367   -1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306    1.3926   -0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635    1.8288   -1.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617    3.2151   -1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482    1.0254   -2.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5641   -2.7701    0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8736   -1.3252    1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7070   -1.4676    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893   -2.3663    2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447   -3.2468    4.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109   -1.3883    2.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612    0.7946   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.8701   -2.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5750    2.9170   -2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7083    0.5885    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0045   -0.6379    1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935   -0.5120   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2567    0.1340   -1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508    2.0329   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362    3.4135   -0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676    3.9860   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3693    3.3644   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479    0.7861   -3.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4184    1.5777   -3.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9183    0.0478   -2.3261 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
 18 19  1  0
 11 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 22  3  1  0
 21  7  1  0
 18 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
 10 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 19 38  1  0
 23 39  1  0
 23 40  1  0
 24 41  1  0
 26 42  1  0
 26 43  1  0
 26 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
M  END


  Mrv0541 05061305152D          

 27 29  0  0  0  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -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
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    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
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  2  0  0  0  0
 16  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18  9  1  0  0  0  0
 18 14  2  0  0  0  0
 19 10  2  0  0  0  0
 19 13  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 14  1  0  0  0  0
 21 20  2  0  0  0  0
 22 12  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  2  0  0  0  0
 26  3  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030467

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O6/c1-11(2)4-6-14-18(26-3)9-16(24)20-17(25)10-19(27-21(14)20)13-7-5-12(22)8-15(13)23/h4-5,7-10,22-24H,6H2,1-3H3

> <INCHI_KEY>
RZVNDYZVNDJBPR-UHFFFAOYSA-N

> <FORMULA>
C21H20O6

> <MOLECULAR_WEIGHT>
368.3799

> <EXACT_MASS>
368.125988372

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.592165081701566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
4.277584867333333

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.658074239374617

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.010947380000838

> <JCHEM_PKA_STRONGEST_BASIC>
-4.758000779510011

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
103.61989999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-8-(3-methylbut-2-en-1-yl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030467
     RDKit          3D
Artocarpetin A
 47 49  0  0  0  0  0  0  0  0999 V2000
   -4.7751   -1.6616    0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6514   -1.0918    0.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4046   -1.2512    0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791   -1.9610    1.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782   -2.1572    2.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911   -2.8658    3.7305 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616   -1.6303    1.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820   -1.8072    2.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226   -2.4386    3.6617 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911   -1.2360    1.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709   -0.5506    0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739    0.0748    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820    0.7464   -1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772    1.3376   -1.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029    1.3055   -1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3858    1.9336   -2.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6878    0.6453   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6715    0.0275    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0442   -0.6146    1.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349   -0.4431    0.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0315   -0.9280    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594   -0.7306    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    0.0367   -1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306    1.3926   -0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635    1.8288   -1.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617    3.2151   -1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482    1.0254   -2.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5641   -2.7701    0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8736   -1.3252    1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7070   -1.4676    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893   -2.3663    2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447   -3.2468    4.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109   -1.3883    2.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612    0.7946   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.8701   -2.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5750    2.9170   -2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7083    0.5885    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0045   -0.6379    1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935   -0.5120   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2567    0.1340   -1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508    2.0329   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362    3.4135   -0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676    3.9860   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3693    3.3644   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479    0.7861   -3.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4184    1.5777   -3.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9183    0.0478   -2.3261 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
 18 19  1  0
 11 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 22  3  1  0
 21  7  1  0
 18 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
 10 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 19 38  1  0
 23 39  1  0
 23 40  1  0
 24 41  1  0
 26 42  1  0
 26 43  1  0
 26 44  1  0
 27 45  1  0
 27 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       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -2.310   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      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   26                                                            
CONECT    4    6   11                                                       
CONECT    5    7   12                                                       
CONECT    6    4   14                                                       
CONECT    7    5   13                                                       
CONECT    8   12   15                                                       
CONECT    9   16   18                                                       
CONECT   10   17   19                                                       
CONECT   11    1    2    4                                                  
CONECT   12    5    8   22                                                  
CONECT   13    7   15   19                                                  
CONECT   14    6   18   21                                                  
CONECT   15    8   13   23                                                  
CONECT   16    9   20   24                                                  
CONECT   17   10   20   25                                                  
CONECT   18    9   14   26                                                  
CONECT   19   10   13   27                                                  
CONECT   20   16   17   21                                                  
CONECT   21   14   20   27                                                  
CONECT   22   12                                                            
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26    3   18                                                       
CONECT   27   19   21                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0030467
HETATM    1  C1  UNL     1      -4.775  -1.662   0.751  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.651  -1.092   0.108  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.405  -1.251   0.698  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.279  -1.961   1.901  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.078  -2.157   2.540  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.991  -2.866   3.730  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.062  -1.630   1.972  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.282  -1.807   2.584  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.423  -2.439   3.662  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.391  -1.236   1.935  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.271  -0.551   0.773  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.374   0.075   0.033  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.082   0.746  -1.149  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.077   1.338  -1.864  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.403   1.305  -1.467  1.00  0.00           C  
HETATM   16  O4  UNL     1       6.386   1.934  -2.246  1.00  0.00           O  
HETATM   17  C13 UNL     1       5.688   0.645  -0.305  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.672   0.027   0.449  1.00  0.00           C  
HETATM   19  O5  UNL     1       5.044  -0.615   1.604  1.00  0.00           O  
HETATM   20  O6  UNL     1       1.035  -0.443   0.271  1.00  0.00           O  
HETATM   21  C15 UNL     1      -0.031  -0.928   0.789  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.259  -0.731   0.141  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.307   0.037  -1.138  1.00  0.00           C  
HETATM   24  C18 UNL     1      -1.831   1.393  -0.935  1.00  0.00           C  
HETATM   25  C19 UNL     1      -2.863   1.829  -1.633  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.362   3.215  -1.389  1.00  0.00           C  
HETATM   27  C21 UNL     1      -3.548   1.025  -2.665  1.00  0.00           C  
HETATM   28  H1  UNL     1      -4.564  -2.770   0.810  1.00  0.00           H  
HETATM   29  H2  UNL     1      -4.874  -1.325   1.809  1.00  0.00           H  
HETATM   30  H3  UNL     1      -5.707  -1.468   0.180  1.00  0.00           H  
HETATM   31  H4  UNL     1      -3.189  -2.366   2.330  1.00  0.00           H  
HETATM   32  H5  UNL     1      -1.845  -3.247   4.134  1.00  0.00           H  
HETATM   33  H6  UNL     1       3.311  -1.388   2.428  1.00  0.00           H  
HETATM   34  H7  UNL     1       2.061   0.795  -1.494  1.00  0.00           H  
HETATM   35  H8  UNL     1       3.871   1.870  -2.794  1.00  0.00           H  
HETATM   36  H9  UNL     1       6.575   2.917  -2.019  1.00  0.00           H  
HETATM   37  H10 UNL     1       6.708   0.589   0.055  1.00  0.00           H  
HETATM   38  H11 UNL     1       6.005  -0.638   1.889  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.893  -0.512  -1.910  1.00  0.00           H  
HETATM   40  H13 UNL     1      -0.257   0.134  -1.532  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.351   2.033  -0.196  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.436   3.414  -0.283  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.668   3.986  -1.787  1.00  0.00           H  
HETATM   44  H17 UNL     1      -4.369   3.364  -1.826  1.00  0.00           H  
HETATM   45  H18 UNL     1      -2.848   0.786  -3.518  1.00  0.00           H  
HETATM   46  H19 UNL     1      -4.418   1.578  -3.097  1.00  0.00           H  
HETATM   47  H20 UNL     1      -3.918   0.048  -2.326  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   22
CONECT    4    5   31
CONECT    5    6    7    7
CONECT    6   32
CONECT    7    8   21
CONECT    8    9    9   10
CONECT   10   11   11   33
CONECT   11   12   20
CONECT   12   13   13   18
CONECT   13   14   34
CONECT   14   15   15   35
CONECT   15   16   17
CONECT   16   36
CONECT   17   18   18   37
CONECT   18   19
CONECT   19   38
CONECT   20   21
CONECT   21   22   22
CONECT   22   23
CONECT   23   24   39   40
CONECT   24   25   25   41
CONECT   25   26   27
CONECT   26   42   43   44
CONECT   27   45   46   47
END

HMDB0030467
     RDKit          3D
Artocarpetin A
 47 49  0  0  0  0  0  0  0  0999 V2000
   -4.7751   -1.6616    0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6514   -1.0918    0.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4046   -1.2512    0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791   -1.9610    1.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782   -2.1572    2.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911   -2.8658    3.7305 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616   -1.6303    1.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820   -1.8072    2.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226   -2.4386    3.6617 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911   -1.2360    1.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709   -0.5506    0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739    0.0748    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820    0.7464   -1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772    1.3376   -1.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029    1.3055   -1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3858    1.9336   -2.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6878    0.6453   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6715    0.0275    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0442   -0.6146    1.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349   -0.4431    0.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0315   -0.9280    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594   -0.7306    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    0.0367   -1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306    1.3926   -0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635    1.8288   -1.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617    3.2151   -1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482    1.0254   -2.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5641   -2.7701    0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8736   -1.3252    1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7070   -1.4676    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893   -2.3663    2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447   -3.2468    4.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109   -1.3883    2.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612    0.7946   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.8701   -2.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5750    2.9170   -2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7083    0.5885    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0045   -0.6379    1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935   -0.5120   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2567    0.1340   -1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508    2.0329   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362    3.4135   -0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676    3.9860   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3693    3.3644   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479    0.7861   -3.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4184    1.5777   -3.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9183    0.0478   -2.3261 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
 18 19  1  0
 11 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 22  3  1  0
 21  7  1  0
 18 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
 10 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 19 38  1  0
 23 39  1  0
 23 40  1  0
 24 41  1  0
 26 42  1  0
 26 43  1  0
 26 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
2',4',5-Trihydroxy-7-methoxy-8-prenylflavone	HMDB
Artocarpetin a?	HMDB

Chemical Formula

C₂₁H₂₀O₆

Average Molecular Weight

368.3799

Monoisotopic Molecular Weight

368.125988372

IUPAC Name

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

Traditional Name

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

CAS Registry Number

167319-12-2

SMILES

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

InChI Identifier

InChI=1S/C21H20O6/c1-11(2)4-6-14-18(26-3)9-16(24)20-17(25)10-19(27-21(14)20)13-7-5-12(22)8-15(13)23/h4-5,7-10,22-24H,6H2,1-3H3

InChI Key

RZVNDYZVNDJBPR-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
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030467)

Cellular substructure

Membrane (HMDB: HMDB0030467)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030467)

Source

Endogenous

Endogenous (HMDB: HMDB0030467)

Plant

Plant (HMDB: HMDB0030467)

Exogenous

Food

Food (HMDB: HMDB0030467)

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	270 - 271 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	147.7 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	0.017 g/L	ALOGPS
logP	3.8	ALOGPS
logP	4.28	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	8.01	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	103.62 m³·mol⁻¹	ChemAxon
Polarizability	38.59 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]+	191.92	30932474
DeepCCS	[M-H]-	189.562	30932474
DeepCCS	[M-2H]-	222.835	30932474
DeepCCS	[M+Na]+	198.064	30932474
AllCCS	[M+H]+	188.5	32859911
AllCCS	[M+H-H2O]+	185.3	32859911
AllCCS	[M+NH4]+	191.4	32859911
AllCCS	[M+Na]+	192.3	32859911
AllCCS	[M-H]-	186.6	32859911
AllCCS	[M+Na-2H]-	186.1	32859911
AllCCS	[M+HCOO]-	185.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Artocarpetin A	COC1=C(CC=C(C)C)C2=C(C(O)=C1)C(=O)C=C(O2)C1=C(O)C=C(O)C=C1	5007.6	Standard polar	33892256
Artocarpetin A	COC1=C(CC=C(C)C)C2=C(C(O)=C1)C(=O)C=C(O2)C1=C(O)C=C(O)C=C1	3438.4	Standard non polar	33892256
Artocarpetin A	COC1=C(CC=C(C)C)C2=C(C(O)=C1)C(=O)C=C(O2)C1=C(O)C=C(O)C=C1	3537.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Artocarpetin A,1TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3O)OC2=C1CC=C(C)C	3392.8	Semi standard non polar	33892256
Artocarpetin A,1TMS,isomer #2	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3O[Si](C)(C)C)OC2=C1CC=C(C)C	3402.8	Semi standard non polar	33892256
Artocarpetin A,1TMS,isomer #3	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3O)OC2=C1CC=C(C)C	3418.3	Semi standard non polar	33892256
Artocarpetin A,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3O)OC2=C1CC=C(C)C	3259.7	Semi standard non polar	33892256
Artocarpetin A,2TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3O[Si](C)(C)C)OC2=C1CC=C(C)C	3257.5	Semi standard non polar	33892256
Artocarpetin A,2TMS,isomer #3	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)OC2=C1CC=C(C)C	3284.8	Semi standard non polar	33892256
Artocarpetin A,3TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)OC2=C1CC=C(C)C	3256.5	Semi standard non polar	33892256
Artocarpetin A,1TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3O)OC2=C1CC=C(C)C	3666.3	Semi standard non polar	33892256
Artocarpetin A,1TBDMS,isomer #2	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)OC2=C1CC=C(C)C	3650.0	Semi standard non polar	33892256
Artocarpetin A,1TBDMS,isomer #3	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)OC2=C1CC=C(C)C	3672.3	Semi standard non polar	33892256
Artocarpetin A,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=C3O)OC2=C1CC=C(C)C	3791.6	Semi standard non polar	33892256
Artocarpetin A,2TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)OC2=C1CC=C(C)C	3757.5	Semi standard non polar	33892256
Artocarpetin A,2TBDMS,isomer #3	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)OC2=C1CC=C(C)C	3799.3	Semi standard non polar	33892256
Artocarpetin A,3TBDMS,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=C3O[Si](C)(C)C(C)(C)C)OC2=C1CC=C(C)C	3978.7	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 - Artocarpetin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udu-1109000000-3652977df66828d6be6a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artocarpetin A GC-MS (3 TMS) - 70eV, Positive	splash10-01b9-1000090000-3162541354d91cca8d40	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artocarpetin A 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 - Artocarpetin A 10V, Positive-QTOF	splash10-014i-0009000000-f448c4e647f73d603be2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artocarpetin A 20V, Positive-QTOF	splash10-02t9-2019000000-df5b47667625156236cf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artocarpetin A 40V, Positive-QTOF	splash10-014l-5393000000-343d1c702a39080c9b11	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artocarpetin A 10V, Negative-QTOF	splash10-014i-0009000000-150ef8ba168c2bdd31c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artocarpetin A 20V, Negative-QTOF	splash10-014i-0019000000-d1bcc340f0372bc3f3ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artocarpetin A 40V, Negative-QTOF	splash10-0ac0-1944000000-37cb0d88f296894b6786	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artocarpetin A 10V, Positive-QTOF	splash10-014i-0009000000-c82ef03305a7d347ebd0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artocarpetin A 20V, Positive-QTOF	splash10-014i-0009000000-c7eaf83178e033933dfd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artocarpetin A 40V, Positive-QTOF	splash10-0zi0-0249000000-7e3b9f43d06d0bcd438c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artocarpetin A 10V, Negative-QTOF	splash10-014i-0009000000-7a03290d0bc0be5ef42b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artocarpetin A 20V, Negative-QTOF	splash10-0gi0-0009000000-f5316e26bd76dc24a2cf	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

FDB002336

KNApSAcK ID

C00054871

Chemspider ID

346144

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

390520

PDB ID

Not Available

ChEBI ID

563935

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1820231

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 Artocarpetin A (HMDB0030467)

MOL for HMDB0030467 (Artocarpetin A)

3D MOL for HMDB0030467 (Artocarpetin A)

3D SDF for HMDB0030467 (Artocarpetin A)

3D-SDF for HMDB0030467 (Artocarpetin A)

PDB for HMDB0030467 (Artocarpetin A)

3D PDB for HMDB0030467 (Artocarpetin A)

SMILES for HMDB0030467 (Artocarpetin A)

INCHI for HMDB0030467 (Artocarpetin A)

Structure for HMDB0030467 (Artocarpetin A)

3D Structure for HMDB0030467 (Artocarpetin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra