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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:54:01 UTC

Update Date

2022-03-07 02:53:36 UTC

HMDB ID

HMDB0033148

Secondary Accession Numbers

HMDB33148

Metabolite Identification

Common Name

Artocarpetin B

Description

Artocarpetin B 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, artocarpetin b is considered to be a flavonoid. Artocarpetin B has been detected, but not quantified in, fruits and jackfruits (Artocarpus heterophyllus). This could make artocarpetin b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Artocarpetin B.

Structure

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


  Mrv0541 05061306572D          

 28 30  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
    3.5724   -1.2375    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
    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
    5.0013   -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
    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
    4.2868   -1.6500    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
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  5  2  0  0  0  0
 13  6  1  0  0  0  0
 13  9  2  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18  9  1  0  0  0  0
 18 14  2  0  0  0  0
 19 10  1  0  0  0  0
 19 15  2  0  0  0  0
 20 11  2  0  0  0  0
 20 14  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 15  1  0  0  0  0
 22 21  2  0  0  0  0
 23 13  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  4  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 28 22  1  0  0  0  0
M  END

HMDB0033148
     RDKit          3D
Artocarpetin B
 50 52  0  0  0  0  0  0  0  0999 V2000
    6.1880   -0.8678   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8014   -0.6976   -0.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1484    0.4821    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9681    1.5459    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4626    2.7757    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2757    3.8418    1.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851    2.9270    0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879    1.8807    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015    0.6213    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -0.4529   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947   -1.7050   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431   -2.6719   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638   -3.8093   -1.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -2.2947   -1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468   -3.2057   -1.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -4.4955   -1.7519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752   -2.7347   -1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054   -1.4508   -0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9316   -1.0228   -0.9247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9315   -1.9531   -1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333   -0.5545   -0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9379    0.8160   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4651    0.9981    1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832    1.6465    1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3739    2.2334    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0966    1.8098    2.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987   -0.9869   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069   -0.1186   -0.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4109   -1.9046   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7213   -0.1933   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413   -0.6684    0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0484    1.3999    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5300    4.0013    2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6225    3.8662    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377    2.0185    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210   -2.0058   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973   -4.9882   -1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0545   -3.4346   -1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7241   -2.4558   -2.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0618   -2.7524   -0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9340   -1.4630   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127    1.3232   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942    1.4333   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788    0.5646    1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437    2.8867   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8642    1.4218   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1443    2.9569    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5646    0.8312    3.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2125    2.0281    3.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8773    2.5777    2.8036 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
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 21 27  2  0
 27 28  1  0
  9  3  1  0
 28 10  1  0
 27 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
 11 36  1  0
 16 37  1  0
 17 38  1  0
 20 39  1  0
 20 40  1  0
 20 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
M  END


  Mrv0541 05061306572D          

 28 30  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
    3.5724   -1.2375    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
    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
    5.0013   -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
    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
    4.2868   -1.6500    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
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  5  2  0  0  0  0
 13  6  1  0  0  0  0
 13  9  2  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18  9  1  0  0  0  0
 18 14  2  0  0  0  0
 19 10  1  0  0  0  0
 19 15  2  0  0  0  0
 20 11  2  0  0  0  0
 20 14  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 15  1  0  0  0  0
 22 21  2  0  0  0  0
 23 13  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  4  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033148

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O6/c1-12(2)5-7-15-19(27-4)10-16(24)21-17(25)11-20(28-22(15)21)14-8-6-13(23)9-18(14)26-3/h5-6,8-11,23-24H,7H2,1-4H3

> <INCHI_KEY>
AGQBGLZQKDLJAR-UHFFFAOYSA-N

> <FORMULA>
C22H22O6

> <MOLECULAR_WEIGHT>
382.4065

> <EXACT_MASS>
382.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.46503980676159

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
4.423478923333334

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.98252391267116

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.342988964773024

> <JCHEM_PKA_STRONGEST_BASIC>
-4.510938924455925

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
108.10219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
artocarpetin B

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033148
     RDKit          3D
Artocarpetin B
 50 52  0  0  0  0  0  0  0  0999 V2000
    6.1880   -0.8678   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8014   -0.6976   -0.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1484    0.4821    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9681    1.5459    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4626    2.7757    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2757    3.8418    1.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851    2.9270    0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879    1.8807    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015    0.6213    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -0.4529   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947   -1.7050   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431   -2.6719   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638   -3.8093   -1.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -2.2947   -1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468   -3.2057   -1.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -4.4955   -1.7519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752   -2.7347   -1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054   -1.4508   -0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9316   -1.0228   -0.9247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9315   -1.9531   -1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333   -0.5545   -0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9379    0.8160   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4651    0.9981    1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832    1.6465    1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3739    2.2334    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0966    1.8098    2.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987   -0.9869   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069   -0.1186   -0.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4109   -1.9046   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7213   -0.1933   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413   -0.6684    0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0484    1.3999    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5300    4.0013    2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6225    3.8662    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377    2.0185    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210   -2.0058   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973   -4.9882   -1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0545   -3.4346   -1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7241   -2.4558   -2.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0618   -2.7524   -0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9340   -1.4630   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127    1.3232   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942    1.4333   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788    0.5646    1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437    2.8867   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8642    1.4218   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1443    2.9569    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5646    0.8312    3.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2125    2.0281    3.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8773    2.5777    2.8036 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
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 21 27  2  0
 27 28  1  0
  9  3  1  0
 28 10  1  0
 27 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
 11 36  1  0
 16 37  1  0
 17 38  1  0
 20 39  1  0
 20 40  1  0
 20 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  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       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -3.080   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       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -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       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.337  -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       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5    7   12                                                       
CONECT    6    8   13                                                       
CONECT    7    5   15                                                       
CONECT    8    6   14                                                       
CONECT    9   13   18                                                       
CONECT   10   16   19                                                       
CONECT   11   17   20                                                       
CONECT   12    1    2    5                                                  
CONECT   13    6    9   23                                                  
CONECT   14    8   18   20                                                  
CONECT   15    7   19   22                                                  
CONECT   16   10   21   24                                                  
CONECT   17   11   21   25                                                  
CONECT   18    9   14   26                                                  
CONECT   19   10   15   27                                                  
CONECT   20   11   14   28                                                  
CONECT   21   16   17   22                                                  
CONECT   22   15   21   28                                                  
CONECT   23   13                                                            
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26    3   18                                                       
CONECT   27    4   19                                                       
CONECT   28   20   22                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0033148
HETATM    1  C1  UNL     1       6.188  -0.868  -0.173  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.801  -0.698  -0.216  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.148   0.482   0.098  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.968   1.546   0.476  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.463   2.776   0.815  1.00  0.00           C  
HETATM    6  O2  UNL     1       5.276   3.842   1.194  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.085   2.927   0.768  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.288   1.881   0.396  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.801   0.621   0.048  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.883  -0.453  -0.342  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.295  -1.705  -0.693  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.343  -2.672  -1.053  1.00  0.00           C  
HETATM   13  O3  UNL     1       1.764  -3.809  -1.369  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.028  -2.295  -1.031  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.947  -3.206  -1.376  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.723  -4.495  -1.752  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.275  -2.735  -1.327  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.605  -1.451  -0.961  1.00  0.00           C  
HETATM   19  O5  UNL     1      -3.932  -1.023  -0.925  1.00  0.00           O  
HETATM   20  C15 UNL     1      -4.932  -1.953  -1.278  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.633  -0.554  -0.620  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.938   0.816  -0.224  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.465   0.998   1.128  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.583   1.646   1.353  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.374   2.233   0.254  1.00  0.00           C  
HETATM   26  C21 UNL     1      -4.097   1.810   2.760  1.00  0.00           C  
HETATM   27  C22 UNL     1      -0.299  -0.987  -0.657  1.00  0.00           C  
HETATM   28  O6  UNL     1       0.607  -0.119  -0.330  1.00  0.00           O  
HETATM   29  H1  UNL     1       6.411  -1.905  -0.505  1.00  0.00           H  
HETATM   30  H2  UNL     1       6.721  -0.193  -0.892  1.00  0.00           H  
HETATM   31  H3  UNL     1       6.541  -0.668   0.849  1.00  0.00           H  
HETATM   32  H4  UNL     1       6.048   1.400   0.505  1.00  0.00           H  
HETATM   33  H5  UNL     1       5.530   4.001   2.152  1.00  0.00           H  
HETATM   34  H6  UNL     1       2.622   3.866   1.022  1.00  0.00           H  
HETATM   35  H7  UNL     1       1.238   2.019   0.366  1.00  0.00           H  
HETATM   36  H8  UNL     1       3.321  -2.006  -0.712  1.00  0.00           H  
HETATM   37  H9  UNL     1       0.097  -4.988  -1.844  1.00  0.00           H  
HETATM   38  H10 UNL     1      -3.055  -3.435  -1.595  1.00  0.00           H  
HETATM   39  H11 UNL     1      -4.724  -2.456  -2.249  1.00  0.00           H  
HETATM   40  H12 UNL     1      -5.062  -2.752  -0.500  1.00  0.00           H  
HETATM   41  H13 UNL     1      -5.934  -1.463  -1.377  1.00  0.00           H  
HETATM   42  H14 UNL     1      -2.613   1.323  -0.978  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.994   1.433  -0.285  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.879   0.565   1.945  1.00  0.00           H  
HETATM   45  H17 UNL     1      -3.744   2.887  -0.416  1.00  0.00           H  
HETATM   46  H18 UNL     1      -4.864   1.422  -0.311  1.00  0.00           H  
HETATM   47  H19 UNL     1      -5.144   2.957   0.646  1.00  0.00           H  
HETATM   48  H20 UNL     1      -4.565   0.831   3.036  1.00  0.00           H  
HETATM   49  H21 UNL     1      -3.213   2.028   3.377  1.00  0.00           H  
HETATM   50  H22 UNL     1      -4.877   2.578   2.804  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   32
CONECT    5    6    7    7
CONECT    6   33
CONECT    7    8   34
CONECT    8    9    9   35
CONECT    9   10
CONECT   10   11   11   28
CONECT   11   12   36
CONECT   12   13   13   14
CONECT   14   15   15   27
CONECT   15   16   17
CONECT   16   37
CONECT   17   18   18   38
CONECT   18   19   21
CONECT   19   20
CONECT   20   39   40   41
CONECT   21   22   27   27
CONECT   22   23   42   43
CONECT   23   24   24   44
CONECT   24   25   26
CONECT   25   45   46   47
CONECT   26   48   49   50
CONECT   27   28
END

HMDB0033148
     RDKit          3D
Artocarpetin B
 50 52  0  0  0  0  0  0  0  0999 V2000
    6.1880   -0.8678   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8014   -0.6976   -0.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1484    0.4821    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9681    1.5459    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4626    2.7757    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2757    3.8418    1.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851    2.9270    0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879    1.8807    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015    0.6213    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -0.4529   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947   -1.7050   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431   -2.6719   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638   -3.8093   -1.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -2.2947   -1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468   -3.2057   -1.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -4.4955   -1.7519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752   -2.7347   -1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054   -1.4508   -0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9316   -1.0228   -0.9247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9315   -1.9531   -1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333   -0.5545   -0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9379    0.8160   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4651    0.9981    1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832    1.6465    1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3739    2.2334    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0966    1.8098    2.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987   -0.9869   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069   -0.1186   -0.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4109   -1.9046   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7213   -0.1933   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413   -0.6684    0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0484    1.3999    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5300    4.0013    2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6225    3.8662    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377    2.0185    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210   -2.0058   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973   -4.9882   -1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0545   -3.4346   -1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7241   -2.4558   -2.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0618   -2.7524   -0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9340   -1.4630   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127    1.3232   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942    1.4333   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788    0.5646    1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437    2.8867   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8642    1.4218   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1443    2.9569    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5646    0.8312    3.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2125    2.0281    3.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8773    2.5777    2.8036 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
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 21 27  2  0
 27 28  1  0
  9  3  1  0
 28 10  1  0
 27 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
 11 36  1  0
 16 37  1  0
 17 38  1  0
 20 39  1  0
 20 40  1  0
 20 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₂H₂₂O₆

Average Molecular Weight

382.4065

Monoisotopic Molecular Weight

382.141638436

IUPAC Name

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

Traditional Name

artocarpetin B

CAS Registry Number

170894-22-1

SMILES

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

InChI Identifier

InChI=1S/C22H22O6/c1-12(2)5-7-15-19(27-4)10-16(24)21-17(25)11-20(28-22(15)21)14-8-6-13(23)9-18(14)26-3/h5-6,8-11,23-24H,7H2,1-4H3

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12110908 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	253 - 257 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.15 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	0.012 g/L	ALOGPS
logP	3.86	ALOGPS
logP	4.42	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	8.34	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	108.1 m³·mol⁻¹	ChemAxon
Polarizability	40.47 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]+	194.258	30932474
DeepCCS	[M-H]-	191.9	30932474
DeepCCS	[M-2H]-	224.954	30932474
DeepCCS	[M+Na]+	200.351	30932474
AllCCS	[M+H]+	192.1	32859911
AllCCS	[M+H-H2O]+	189.0	32859911
AllCCS	[M+NH4]+	194.9	32859911
AllCCS	[M+Na]+	195.7	32859911
AllCCS	[M-H]-	191.3	32859911
AllCCS	[M+Na-2H]-	191.0	32859911
AllCCS	[M+HCOO]-	190.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Artocarpetin B	COC1=C(CC=C(C)C)C2=C(C(O)=C1)C(=O)C=C(O2)C1=C(OC)C=C(O)C=C1	5004.0	Standard polar	33892256
Artocarpetin B	COC1=C(CC=C(C)C)C2=C(C(O)=C1)C(=O)C=C(O2)C1=C(OC)C=C(O)C=C1	3454.7	Standard non polar	33892256
Artocarpetin B	COC1=C(CC=C(C)C)C2=C(C(O)=C1)C(=O)C=C(O2)C1=C(OC)C=C(O)C=C1	3557.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Artocarpetin B,1TMS,isomer #1	COC1=CC(O)=CC=C1C1=CC(=O)C2=C(O[Si](C)(C)C)C=C(OC)C(CC=C(C)C)=C2O1	3336.4	Semi standard non polar	33892256
Artocarpetin B,1TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=CC=C1C1=CC(=O)C2=C(O)C=C(OC)C(CC=C(C)C)=C2O1	3384.0	Semi standard non polar	33892256
Artocarpetin B,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=CC=C1C1=CC(=O)C2=C(O[Si](C)(C)C)C=C(OC)C(CC=C(C)C)=C2O1	3279.3	Semi standard non polar	33892256
Artocarpetin B,1TBDMS,isomer #1	COC1=CC(O)=CC=C1C1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(OC)C(CC=C(C)C)=C2O1	3572.1	Semi standard non polar	33892256
Artocarpetin B,1TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1C1=CC(=O)C2=C(O)C=C(OC)C(CC=C(C)C)=C2O1	3631.7	Semi standard non polar	33892256
Artocarpetin B,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1C1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(OC)C(CC=C(C)C)=C2O1	3780.3	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 B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gb9-1019000000-c0159f00561abf01e36d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artocarpetin B GC-MS (2 TMS) - 70eV, Positive	splash10-03di-2010490000-07fe247875b7e92b8bfd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artocarpetin B 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 B 10V, Positive-QTOF	splash10-001i-0009000000-73f9d4e63d735cc0c348	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artocarpetin B 20V, Positive-QTOF	splash10-017i-2019000000-56aab6da79c6d4e10d58	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artocarpetin B 40V, Positive-QTOF	splash10-016u-6393000000-e07815c547d35775106e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artocarpetin B 10V, Negative-QTOF	splash10-001i-0009000000-0803631ade48de4b1420	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artocarpetin B 20V, Negative-QTOF	splash10-001i-0009000000-c338b8ad5727d0df0fbe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artocarpetin B 40V, Negative-QTOF	splash10-0080-2789000000-414f5ec4702e2d1a3c3b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artocarpetin B 10V, Negative-QTOF	splash10-001i-0009000000-738554ec1bbdf9d6a64e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artocarpetin B 20V, Negative-QTOF	splash10-00m0-0009000000-25749eb2ea2d4c5d9f0c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artocarpetin B 10V, Positive-QTOF	splash10-001i-0009000000-d94925a5a63c5ae35387	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artocarpetin B 20V, Positive-QTOF	splash10-001i-0009000000-5507b8ecd5e2c43860e3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artocarpetin B 40V, Positive-QTOF	splash10-00r6-0249000000-3a721acf90ef48056d61	2021-09-22	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

FDB011152

KNApSAcK ID

C00013418

Chemspider ID

24843906

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15231525

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1833471

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 B (HMDB0033148)

MOL for HMDB0033148 (Artocarpetin B)

3D MOL for HMDB0033148 (Artocarpetin B)

3D SDF for HMDB0033148 (Artocarpetin B)

3D-SDF for HMDB0033148 (Artocarpetin B)

PDB for HMDB0033148 (Artocarpetin B)

3D PDB for HMDB0033148 (Artocarpetin B)

SMILES for HMDB0033148 (Artocarpetin B)

INCHI for HMDB0033148 (Artocarpetin B)

Structure for HMDB0033148 (Artocarpetin B)

3D Structure for HMDB0033148 (Artocarpetin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra