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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:23 UTC

Update Date

2022-03-07 02:53:34 UTC

HMDB ID

HMDB0033037

Secondary Accession Numbers

HMDB33037

Metabolite Identification

Common Name

Isoartocarpesin

Description

Isoartocarpesin belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one). Isoartocarpesin has been detected, but not quantified in, fruits. This could make isoartocarpesin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isoartocarpesin.

Structure

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


  Mrv0541 05061306522D          

 26 28  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -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
    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
    2.1434   -0.4125    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
   -0.7145    1.2375    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
    1.4289    0.8250    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
    3.5724    1.2375    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    0.0000    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
    2.1434    1.2375    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
    0.7145   -0.4125    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
    2.1434    2.0625    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
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  7  2  0  0  0  0
 12  6  1  0  0  0  0
 13  5  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  2  0  0  0  0
 15  8  2  0  0  0  0
 15 13  1  0  0  0  0
 16  9  1  0  0  0  0
 17  9  2  0  0  0  0
 17 12  1  0  0  0  0
 18  8  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 13  2  0  0  0  0
 20 19  1  0  0  0  0
 21 11  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  2  0  0  0  0
 25 20  1  0  0  0  0
 26 17  1  0  0  0  0
 26 18  1  0  0  0  0
M  END

HMDB0033037
     RDKit          3D
Isoartocarpesin
 44 46  0  0  0  0  0  0  0  0999 V2000
   -6.5865   -0.8678    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8109    0.2831    0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4816    1.6179    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4242    0.2827    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642    0.0834    0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906    0.0602    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241    0.2355   -0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4139    0.4648   -1.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    0.1956   -1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7548   -0.0291   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183   -0.0603   -0.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185   -0.2698    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813   -0.2862   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4273   -0.4987    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407   -0.5118    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -0.3092   -1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2828   -0.3133   -1.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469   -0.0923   -2.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638   -0.0847   -1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012    0.1330   -2.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550   -0.4586    1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251   -0.4374    1.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.6157    3.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391   -0.2155    1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -0.1740    1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -0.3530    2.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9989   -1.7835    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5223   -0.9892    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7910   -0.6948   -0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7131    0.1621    1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9285    2.3700    1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5007    1.5460    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5654    1.8770   -0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    0.4469   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6047   -0.0768    1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258    0.6111   -2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006    0.3435   -2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -0.6629    1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5844   -0.6782    0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7855    0.5514   -1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1483    0.0688   -3.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7517    0.2851   -3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351   -0.6354    2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -0.5200    3.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 12 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25  6  1  0
 24 10  1  0
 19 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  8 36  1  0
  9 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 26 44  1  0
M  END


  Mrv0541 05061306522D          

 26 28  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -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
    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
    2.1434   -0.4125    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
   -0.7145    1.2375    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
    1.4289    0.8250    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
    3.5724    1.2375    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    0.0000    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
    2.1434    1.2375    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
    0.7145   -0.4125    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
    2.1434    2.0625    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
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  7  2  0  0  0  0
 12  6  1  0  0  0  0
 13  5  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  2  0  0  0  0
 15  8  2  0  0  0  0
 15 13  1  0  0  0  0
 16  9  1  0  0  0  0
 17  9  2  0  0  0  0
 17 12  1  0  0  0  0
 18  8  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 13  2  0  0  0  0
 20 19  1  0  0  0  0
 21 11  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  2  0  0  0  0
 25 20  1  0  0  0  0
 26 17  1  0  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033037

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)\C=C\C1=C(O)C2=C(OC(=CC2=O)C2=C(O)C=C(O)C=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O6/c1-10(2)3-5-13-15(23)8-18-19(20(13)25)16(24)9-17(26-18)12-6-4-11(21)7-14(12)22/h3-10,21-23,25H,1-2H3/b5-3+

> <INCHI_KEY>
BEALEKDGCXYWLB-HWKANZROSA-N

> <FORMULA>
C20H18O6

> <MOLECULAR_WEIGHT>
354.3533

> <EXACT_MASS>
354.110338308

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.593085826936814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(1E)-3-methylbut-1-en-1-yl]-4H-chromen-4-one

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
4.258048636

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.131021944435021

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.567007060446254

> <JCHEM_PKA_STRONGEST_BASIC>
-5.243830812055855

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
99.40419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(1E)-3-methylbut-1-en-1-yl]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033037
     RDKit          3D
Isoartocarpesin
 44 46  0  0  0  0  0  0  0  0999 V2000
   -6.5865   -0.8678    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8109    0.2831    0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4816    1.6179    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4242    0.2827    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642    0.0834    0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906    0.0602    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241    0.2355   -0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4139    0.4648   -1.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    0.1956   -1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7548   -0.0291   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183   -0.0603   -0.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185   -0.2698    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813   -0.2862   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4273   -0.4987    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407   -0.5118    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -0.3092   -1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2828   -0.3133   -1.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469   -0.0923   -2.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638   -0.0847   -1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012    0.1330   -2.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550   -0.4586    1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251   -0.4374    1.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.6157    3.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391   -0.2155    1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -0.1740    1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -0.3530    2.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9989   -1.7835    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5223   -0.9892    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7910   -0.6948   -0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7131    0.1621    1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9285    2.3700    1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5007    1.5460    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5654    1.8770   -0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    0.4469   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6047   -0.0768    1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258    0.6111   -2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006    0.3435   -2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -0.6629    1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5844   -0.6782    0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7855    0.5514   -1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1483    0.0688   -3.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7517    0.2851   -3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351   -0.6354    2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -0.5200    3.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 12 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25  6  1  0
 24 10  1  0
 19 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  8 36  1  0
  9 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 26 44  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      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334  -0.770   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       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3    5   10                                                       
CONECT    4    6   11                                                       
CONECT    5    3   13                                                       
CONECT    6    4   12                                                       
CONECT    7   11   14                                                       
CONECT    8   15   18                                                       
CONECT    9   16   17                                                       
CONECT   10    1    2    3                                                  
CONECT   11    4    7   21                                                  
CONECT   12    6   14   17                                                  
CONECT   13    5   15   20                                                  
CONECT   14    7   12   22                                                  
CONECT   15    8   13   23                                                  
CONECT   16    9   19   24                                                  
CONECT   17    9   12   26                                                  
CONECT   18    8   19   26                                                  
CONECT   19   16   18   20                                                  
CONECT   20   13   19   25                                                  
CONECT   21   11                                                            
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25   20                                                            
CONECT   26   17   18                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0033037
HETATM    1  C1  UNL     1      -6.586  -0.868   0.131  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.811   0.283   0.684  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.482   1.618   0.447  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.424   0.283   0.090  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.364   0.083   0.846  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.991   0.060   0.396  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.524   0.235  -0.871  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.414   0.465  -1.882  1.00  0.00           O  
HETATM    9  C8  UNL     1      -0.187   0.196  -1.203  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.755  -0.029  -0.243  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.018  -0.060  -0.596  1.00  0.00           O  
HETATM   12  C10 UNL     1       3.019  -0.270   0.247  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.381  -0.286  -0.240  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.427  -0.499   0.602  1.00  0.00           C  
HETATM   15  C13 UNL     1       6.741  -0.512   0.117  1.00  0.00           C  
HETATM   16  C14 UNL     1       6.995  -0.309  -1.224  1.00  0.00           C  
HETATM   17  O3  UNL     1       8.283  -0.313  -1.752  1.00  0.00           O  
HETATM   18  C15 UNL     1       5.947  -0.092  -2.091  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.664  -0.085  -1.585  1.00  0.00           C  
HETATM   20  O4  UNL     1       3.601   0.133  -2.451  1.00  0.00           O  
HETATM   21  C17 UNL     1       2.655  -0.459   1.551  1.00  0.00           C  
HETATM   22  C18 UNL     1       1.325  -0.437   1.994  1.00  0.00           C  
HETATM   23  O5  UNL     1       1.072  -0.616   3.187  1.00  0.00           O  
HETATM   24  C19 UNL     1       0.339  -0.215   1.069  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.013  -0.174   1.399  1.00  0.00           C  
HETATM   26  O6  UNL     1      -1.422  -0.353   2.663  1.00  0.00           O  
HETATM   27  H1  UNL     1      -5.999  -1.783   0.277  1.00  0.00           H  
HETATM   28  H2  UNL     1      -7.522  -0.989   0.712  1.00  0.00           H  
HETATM   29  H3  UNL     1      -6.791  -0.695  -0.957  1.00  0.00           H  
HETATM   30  H4  UNL     1      -5.713   0.162   1.772  1.00  0.00           H  
HETATM   31  H5  UNL     1      -5.929   2.370   1.051  1.00  0.00           H  
HETATM   32  H6  UNL     1      -7.501   1.546   0.855  1.00  0.00           H  
HETATM   33  H7  UNL     1      -6.565   1.877  -0.614  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.302   0.447  -0.961  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.605  -0.077   1.922  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.226   0.611  -2.852  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.101   0.343  -2.226  1.00  0.00           H  
HETATM   38  H12 UNL     1       5.307  -0.663   1.652  1.00  0.00           H  
HETATM   39  H13 UNL     1       7.584  -0.678   0.765  1.00  0.00           H  
HETATM   40  H14 UNL     1       8.786   0.551  -1.791  1.00  0.00           H  
HETATM   41  H15 UNL     1       6.148   0.069  -3.156  1.00  0.00           H  
HETATM   42  H16 UNL     1       3.752   0.285  -3.440  1.00  0.00           H  
HETATM   43  H17 UNL     1       3.435  -0.635   2.290  1.00  0.00           H  
HETATM   44  H18 UNL     1      -0.965  -0.520   3.481  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4   30
CONECT    3   31   32   33
CONECT    4    5    5   34
CONECT    5    6   35
CONECT    6    7    7   25
CONECT    7    8    9
CONECT    8   36
CONECT    9   10   10   37
CONECT   10   11   24
CONECT   11   12
CONECT   12   13   21   21
CONECT   13   14   14   19
CONECT   14   15   38
CONECT   15   16   16   39
CONECT   16   17   18
CONECT   17   40
CONECT   18   19   19   41
CONECT   19   20
CONECT   20   42
CONECT   21   22   43
CONECT   22   23   23   24
CONECT   24   25   25
CONECT   25   26
CONECT   26   44
END

HMDB0033037
     RDKit          3D
Isoartocarpesin
 44 46  0  0  0  0  0  0  0  0999 V2000
   -6.5865   -0.8678    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8109    0.2831    0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4816    1.6179    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4242    0.2827    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642    0.0834    0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906    0.0602    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241    0.2355   -0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4139    0.4648   -1.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    0.1956   -1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7548   -0.0291   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183   -0.0603   -0.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185   -0.2698    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813   -0.2862   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4273   -0.4987    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407   -0.5118    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -0.3092   -1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2828   -0.3133   -1.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469   -0.0923   -2.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638   -0.0847   -1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012    0.1330   -2.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550   -0.4586    1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251   -0.4374    1.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.6157    3.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391   -0.2155    1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -0.1740    1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -0.3530    2.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9989   -1.7835    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5223   -0.9892    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7910   -0.6948   -0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7131    0.1621    1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9285    2.3700    1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5007    1.5460    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5654    1.8770   -0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    0.4469   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6047   -0.0768    1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258    0.6111   -2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006    0.3435   -2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -0.6629    1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5844   -0.6782    0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7855    0.5514   -1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1483    0.0688   -3.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7517    0.2851   -3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351   -0.6354    2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -0.5200    3.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 12 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25  6  1  0
 24 10  1  0
 19 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  8 36  1  0
  9 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 26 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2',4',5,7-Tetrahydroxy-6-(3-methyl-1-butenyl)flavone	HMDB

Chemical Formula

C₂₀H₁₈O₆

Average Molecular Weight

354.3533

Monoisotopic Molecular Weight

354.110338308

IUPAC Name

2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(1E)-3-methylbut-1-en-1-yl]-4H-chromen-4-one

Traditional Name

2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(1E)-3-methylbut-1-en-1-yl]chromen-4-one

CAS Registry Number

Not Available

SMILES

CC(C)\C=C\C1=C(O)C2=C(OC(=CC2=O)C2=C(O)C=C(O)C=C2)C=C1O

InChI Identifier

InChI=1S/C20H18O6/c1-10(2)3-5-13-15(23)8-18-19(20(13)25)16(24)9-17(26-18)12-6-4-11(21)7-14(12)22/h3-10,21-23,25H,1-2H3/b5-3+

InChI Key

BEALEKDGCXYWLB-HWKANZROSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavones

Alternative Parents

Substituents

4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
Resorcinol
Styrene
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
Pyran
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous acid
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033037)

Cellular substructure

Membrane (HMDB: HMDB0033037)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033037)

Source

Exogenous

Food

Food (HMDB: HMDB0033037)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0033037)

Not Available

Nutrient (HMDB: HMDB0033037)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.017 g/L	ALOGPS
logP	3.81	ALOGPS
logP	4.26	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	6.57	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	99.4 m³·mol⁻¹	ChemAxon
Polarizability	37.59 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]+	186.018	30932474
DeepCCS	[M-H]-	183.66	30932474
DeepCCS	[M-2H]-	217.912	30932474
DeepCCS	[M+Na]+	193.065	30932474
AllCCS	[M+H]+	185.7	32859911
AllCCS	[M+H-H2O]+	182.5	32859911
AllCCS	[M+NH4]+	188.7	32859911
AllCCS	[M+Na]+	189.6	32859911
AllCCS	[M-H]-	184.2	32859911
AllCCS	[M+Na-2H]-	183.9	32859911
AllCCS	[M+HCOO]-	183.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoartocarpesin	CC(C)\C=C\C1=C(O)C2=C(OC(=CC2=O)C2=C(O)C=C(O)C=C2)C=C1O	5068.8	Standard polar	33892256
Isoartocarpesin	CC(C)\C=C\C1=C(O)C2=C(OC(=CC2=O)C2=C(O)C=C(O)C=C2)C=C1O	3231.3	Standard non polar	33892256
Isoartocarpesin	CC(C)\C=C\C1=C(O)C2=C(OC(=CC2=O)C2=C(O)C=C(O)C=C2)C=C1O	3615.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isoartocarpesin,1TMS,isomer #1	CC(C)/C=C/C1=C(O)C=C2OC(C3=CC=C(O)C=C3O)=CC(=O)C2=C1O[Si](C)(C)C	3380.6	Semi standard non polar	33892256
Isoartocarpesin,1TMS,isomer #2	CC(C)/C=C/C1=C(O)C=C2OC(C3=CC=C(O)C=C3O[Si](C)(C)C)=CC(=O)C2=C1O	3376.7	Semi standard non polar	33892256
Isoartocarpesin,1TMS,isomer #3	CC(C)/C=C/C1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3O)=CC(=O)C2=C1O	3417.0	Semi standard non polar	33892256
Isoartocarpesin,1TMS,isomer #4	CC(C)/C=C/C1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C=C3O)=CC(=O)C2=C1O	3440.0	Semi standard non polar	33892256
Isoartocarpesin,2TMS,isomer #1	CC(C)/C=C/C1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C=C3O)=CC(=O)C2=C1O[Si](C)(C)C	3311.9	Semi standard non polar	33892256
Isoartocarpesin,2TMS,isomer #2	CC(C)/C=C/C1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3O)=CC(=O)C2=C1O[Si](C)(C)C	3275.8	Semi standard non polar	33892256
Isoartocarpesin,2TMS,isomer #3	CC(C)/C=C/C1=C(O)C=C2OC(C3=CC=C(O)C=C3O[Si](C)(C)C)=CC(=O)C2=C1O[Si](C)(C)C	3266.4	Semi standard non polar	33892256
Isoartocarpesin,2TMS,isomer #4	CC(C)/C=C/C1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C=C3O[Si](C)(C)C)=CC(=O)C2=C1O	3301.9	Semi standard non polar	33892256
Isoartocarpesin,2TMS,isomer #5	CC(C)/C=C/C1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)=CC(=O)C2=C1O	3279.2	Semi standard non polar	33892256
Isoartocarpesin,2TMS,isomer #6	CC(C)/C=C/C1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3O)=CC(=O)C2=C1O	3307.8	Semi standard non polar	33892256
Isoartocarpesin,3TMS,isomer #1	CC(C)/C=C/C1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3O)=CC(=O)C2=C1O[Si](C)(C)C	3243.9	Semi standard non polar	33892256
Isoartocarpesin,3TMS,isomer #2	CC(C)/C=C/C1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C=C3O[Si](C)(C)C)=CC(=O)C2=C1O[Si](C)(C)C	3243.5	Semi standard non polar	33892256
Isoartocarpesin,3TMS,isomer #3	CC(C)/C=C/C1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)=CC(=O)C2=C1O[Si](C)(C)C	3214.6	Semi standard non polar	33892256
Isoartocarpesin,3TMS,isomer #4	CC(C)/C=C/C1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)=CC(=O)C2=C1O	3244.1	Semi standard non polar	33892256
Isoartocarpesin,4TMS,isomer #1	CC(C)/C=C/C1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)=CC(=O)C2=C1O[Si](C)(C)C	3284.8	Semi standard non polar	33892256
Isoartocarpesin,1TBDMS,isomer #1	CC(C)/C=C/C1=C(O)C=C2OC(C3=CC=C(O)C=C3O)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	3668.4	Semi standard non polar	33892256
Isoartocarpesin,1TBDMS,isomer #2	CC(C)/C=C/C1=C(O)C=C2OC(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)=CC(=O)C2=C1O	3605.5	Semi standard non polar	33892256
Isoartocarpesin,1TBDMS,isomer #3	CC(C)/C=C/C1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)=CC(=O)C2=C1O	3653.2	Semi standard non polar	33892256
Isoartocarpesin,1TBDMS,isomer #4	CC(C)/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C=C3O)=CC(=O)C2=C1O	3716.4	Semi standard non polar	33892256
Isoartocarpesin,2TBDMS,isomer #1	CC(C)/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C=C3O)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	3872.2	Semi standard non polar	33892256
Isoartocarpesin,2TBDMS,isomer #2	CC(C)/C=C/C1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	3807.6	Semi standard non polar	33892256
Isoartocarpesin,2TBDMS,isomer #3	CC(C)/C=C/C1=C(O)C=C2OC(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	3771.5	Semi standard non polar	33892256
Isoartocarpesin,2TBDMS,isomer #4	CC(C)/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)=CC(=O)C2=C1O	3810.7	Semi standard non polar	33892256
Isoartocarpesin,2TBDMS,isomer #5	CC(C)/C=C/C1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)=CC(=O)C2=C1O	3772.4	Semi standard non polar	33892256
Isoartocarpesin,2TBDMS,isomer #6	CC(C)/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)=CC(=O)C2=C1O	3852.8	Semi standard non polar	33892256
Isoartocarpesin,3TBDMS,isomer #1	CC(C)/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	4033.5	Semi standard non polar	33892256
Isoartocarpesin,3TBDMS,isomer #2	CC(C)/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	3986.3	Semi standard non polar	33892256
Isoartocarpesin,3TBDMS,isomer #3	CC(C)/C=C/C1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	3941.9	Semi standard non polar	33892256
Isoartocarpesin,3TBDMS,isomer #4	CC(C)/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)=CC(=O)C2=C1O	4025.0	Semi standard non polar	33892256
Isoartocarpesin,4TBDMS,isomer #1	CC(C)/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	4202.6	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 - Isoartocarpesin GC-MS (Non-derivatized) - 70eV, Positive	splash10-002r-1129000000-959db19f72614502a5ff	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoartocarpesin GC-MS (4 TMS) - 70eV, Positive	splash10-004i-1000049000-e654da25642613dbe020	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoartocarpesin 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 - Isoartocarpesin 10V, Positive-QTOF	splash10-0a4i-0019000000-f6f05f22a9d798e19aef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoartocarpesin 20V, Positive-QTOF	splash10-0a4i-4039000000-c3bba7f7897cd48c9d60	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoartocarpesin 40V, Positive-QTOF	splash10-05r0-9651000000-4daa6256e4a03ca1c7ac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoartocarpesin 10V, Negative-QTOF	splash10-0udi-0009000000-8aef459814cfca84d99f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoartocarpesin 20V, Negative-QTOF	splash10-0udi-0129000000-4a3f0893c7b19228091d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoartocarpesin 40V, Negative-QTOF	splash10-0a4i-2932000000-2114aeb800c5872c3fe0	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoartocarpesin 10V, Negative-QTOF	splash10-0udi-0009000000-6f322a051fa53b6f9d02	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoartocarpesin 20V, Negative-QTOF	splash10-0udi-0009000000-51c15b3de54e69a1e917	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoartocarpesin 40V, Negative-QTOF	splash10-004i-0963000000-2c83c955096e9021729f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoartocarpesin 10V, Positive-QTOF	splash10-0a4i-0009000000-b1e99b126fa654ba9739	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoartocarpesin 20V, Positive-QTOF	splash10-0a4i-0009000000-b1e99b126fa654ba9739	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoartocarpesin 40V, Positive-QTOF	splash10-05fr-0395000000-c75d974d43d64d4b97cd	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011029

KNApSAcK ID

Not Available

Chemspider ID

8626190

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10450773

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Isoartocarpesin (HMDB0033037)

MOL for HMDB0033037 (Isoartocarpesin)

3D MOL for HMDB0033037 (Isoartocarpesin)

3D SDF for HMDB0033037 (Isoartocarpesin)

3D-SDF for HMDB0033037 (Isoartocarpesin)

PDB for HMDB0033037 (Isoartocarpesin)

3D PDB for HMDB0033037 (Isoartocarpesin)

SMILES for HMDB0033037 (Isoartocarpesin)

INCHI for HMDB0033037 (Isoartocarpesin)

Structure for HMDB0033037 (Isoartocarpesin)

3D Structure for HMDB0033037 (Isoartocarpesin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra