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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:45:35 UTC

Update Date

2022-03-07 02:55:22 UTC

HMDB ID

HMDB0037508

Secondary Accession Numbers

HMDB37508

Metabolite Identification

Common Name

Oxidihydroartocarpesin

Description

Oxidihydroartocarpesin belongs to the class of organic compounds known as 6-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 6-position. Oxidihydroartocarpesin has been detected, but not quantified in, fruits and jackfruits (Artocarpus heterophyllus). This could make oxidihydroartocarpesin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Oxidihydroartocarpesin.

Structure

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


  Mrv0541 05061309492D          

 27 29  0  0  0  0            999 V2000
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    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
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    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
   -0.7145    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
   -0.3020    1.9520    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
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  2  0  0  0  0
 14  8  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16  9  2  0  0  0  0
 16 11  1  0  0  0  0
 17  8  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 12  2  0  0  0  0
 19 18  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20  6  1  0  0  0  0
 21 10  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  2  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 16  1  0  0  0  0
 27 17  1  0  0  0  0
M  END

HMDB0037508
     RDKit          3D
Oxidihydroartocarpesin
 47 49  0  0  0  0  0  0  0  0999 V2000
   -4.2613    0.3242    4.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7107    0.1205    2.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2342    1.4291    2.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7219   -0.8265    2.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5144   -0.3658    2.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4532    0.6821    2.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138    0.3489    1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2568   -0.5181    1.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557   -1.1117    3.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700   -0.8076    1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123   -0.2451   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950   -0.5445   -0.8417 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -0.0491   -2.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7442   -0.4739   -2.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730   -1.3914   -1.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573   -1.8347   -2.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1907   -1.3980   -3.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3934   -1.8392   -4.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3932   -0.5081   -4.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770   -0.0505   -3.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365    0.8493   -4.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890    0.8215   -2.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.1787   -1.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    1.9897   -2.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1457    0.6349   -0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859    0.9336    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480    1.7940   -0.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8629    1.3424    4.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1082    0.2153    5.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236   -0.4644    4.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1192    1.3822    1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6601    2.2994    2.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3266    1.5015    2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5625   -1.4596    3.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9084   -0.5063    0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369   -1.3509    2.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266    0.8081    3.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636    1.6683    1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533   -0.9250    3.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -1.5049    1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292   -1.7377   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3886   -2.5425   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9418   -2.4952   -3.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6770   -0.1278   -5.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452    1.1717   -5.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258    1.2797   -3.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187    2.3035   -1.1525 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 13 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26  7  1  0
 25 11  1  0
 20 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  9 39  1  0
 10 40  1  0
 15 41  1  0
 16 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 27 47  1  0
M  END


  Mrv0541 05061309492D          

 27 29  0  0  0  0            999 V2000
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    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
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    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
   -0.7145    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
   -0.3020    1.9520    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
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  2  0  0  0  0
 14  8  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16  9  2  0  0  0  0
 16 11  1  0  0  0  0
 17  8  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 12  2  0  0  0  0
 19 18  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20  6  1  0  0  0  0
 21 10  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  2  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 16  1  0  0  0  0
 27 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037508

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(O)CCC1=C(O)C2=C(OC(=CC2=O)C2=C(O)C=C(O)C=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O7/c1-20(2,26)6-5-12-14(23)8-17-18(19(12)25)15(24)9-16(27-17)11-4-3-10(21)7-13(11)22/h3-4,7-9,21-23,25-26H,5-6H2,1-2H3

> <INCHI_KEY>
HRSXJJYSAIZMGH-UHFFFAOYSA-N

> <FORMULA>
C20H20O7

> <MOLECULAR_WEIGHT>
372.3686

> <EXACT_MASS>
372.120902994

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.6602066630431

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
3.0661556076666665

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.171618982050942

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.907186598945408

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6304632069166223

> <JCHEM_POLAR_SURFACE_AREA>
127.45

> <JCHEM_REFRACTIVITY>
100.12369999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037508
     RDKit          3D
Oxidihydroartocarpesin
 47 49  0  0  0  0  0  0  0  0999 V2000
   -4.2613    0.3242    4.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7107    0.1205    2.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2342    1.4291    2.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7219   -0.8265    2.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5144   -0.3658    2.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4532    0.6821    2.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138    0.3489    1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2568   -0.5181    1.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557   -1.1117    3.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700   -0.8076    1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123   -0.2451   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950   -0.5445   -0.8417 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -0.0491   -2.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7442   -0.4739   -2.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730   -1.3914   -1.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573   -1.8347   -2.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1907   -1.3980   -3.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3934   -1.8392   -4.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3932   -0.5081   -4.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770   -0.0505   -3.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365    0.8493   -4.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890    0.8215   -2.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.1787   -1.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    1.9897   -2.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1457    0.6349   -0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859    0.9336    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480    1.7940   -0.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8629    1.3424    4.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1082    0.2153    5.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236   -0.4644    4.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1192    1.3822    1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6601    2.2994    2.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3266    1.5015    2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5625   -1.4596    3.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9084   -0.5063    0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369   -1.3509    2.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266    0.8081    3.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636    1.6683    1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533   -0.9250    3.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -1.5049    1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292   -1.7377   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3886   -2.5425   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9418   -2.4952   -3.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6770   -0.1278   -5.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452    1.1717   -5.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258    1.2797   -3.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187    2.3035   -1.1525 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 13 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26  7  1  0
 25 11  1  0
 20 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  9 39  1  0
 10 40  1  0
 15 41  1  0
 16 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 22 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      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.104   0.976   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   0.000   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       0.000   1.540   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      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334   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      -0.564   3.644   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   20                                                            
CONECT    2   20                                                            
CONECT    3    4   10                                                       
CONECT    4    3   11                                                       
CONECT    5    6   12                                                       
CONECT    6    5   20                                                       
CONECT    7   10   13                                                       
CONECT    8   14   17                                                       
CONECT    9   15   16                                                       
CONECT   10    3    7   21                                                  
CONECT   11    4   13   16                                                  
CONECT   12    5   14   19                                                  
CONECT   13    7   11   22                                                  
CONECT   14    8   12   23                                                  
CONECT   15    9   18   24                                                  
CONECT   16    9   11   27                                                  
CONECT   17    8   18   27                                                  
CONECT   18   15   17   19                                                  
CONECT   19   12   18   25                                                  
CONECT   20    1    2    6   26                                             
CONECT   21   10                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   15                                                            
CONECT   25   19                                                            
CONECT   26   20                                                            
CONECT   27   16   17                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0037508
HETATM    1  C1  UNL     1      -4.261   0.324   4.298  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.711   0.121   2.847  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.234   1.429   2.287  1.00  0.00           C  
HETATM    4  O1  UNL     1      -5.722  -0.827   2.869  1.00  0.00           O  
HETATM    5  C4  UNL     1      -3.514  -0.366   2.026  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.453   0.682   2.107  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.214   0.349   1.357  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.257  -0.518   1.811  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.456  -1.112   3.065  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.870  -0.808   1.073  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.112  -0.245  -0.170  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.195  -0.545  -0.842  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.503  -0.049  -2.042  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.744  -0.474  -2.669  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.573  -1.391  -1.990  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.757  -1.835  -2.523  1.00  0.00           C  
HETATM   17  C14 UNL     1       6.191  -1.398  -3.754  1.00  0.00           C  
HETATM   18  O4  UNL     1       7.393  -1.839  -4.311  1.00  0.00           O  
HETATM   19  C15 UNL     1       5.393  -0.508  -4.419  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.177  -0.050  -3.877  1.00  0.00           C  
HETATM   21  O5  UNL     1       3.437   0.849  -4.622  1.00  0.00           O  
HETATM   22  C17 UNL     1       1.589   0.821  -2.547  1.00  0.00           C  
HETATM   23  C18 UNL     1       0.413   1.179  -1.874  1.00  0.00           C  
HETATM   24  O6  UNL     1      -0.389   1.990  -2.401  1.00  0.00           O  
HETATM   25  C19 UNL     1       0.146   0.635  -0.635  1.00  0.00           C  
HETATM   26  C20 UNL     1      -0.986   0.934   0.091  1.00  0.00           C  
HETATM   27  O7  UNL     1      -1.948   1.794  -0.345  1.00  0.00           O  
HETATM   28  H1  UNL     1      -3.863   1.342   4.422  1.00  0.00           H  
HETATM   29  H2  UNL     1      -5.108   0.215   5.006  1.00  0.00           H  
HETATM   30  H3  UNL     1      -3.524  -0.464   4.588  1.00  0.00           H  
HETATM   31  H4  UNL     1      -5.119   1.382   1.166  1.00  0.00           H  
HETATM   32  H5  UNL     1      -4.660   2.299   2.618  1.00  0.00           H  
HETATM   33  H6  UNL     1      -6.327   1.502   2.477  1.00  0.00           H  
HETATM   34  H7  UNL     1      -5.563  -1.460   3.613  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.908  -0.506   0.994  1.00  0.00           H  
HETATM   36  H9  UNL     1      -3.237  -1.351   2.430  1.00  0.00           H  
HETATM   37  H10 UNL     1      -2.227   0.808   3.209  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.864   1.668   1.800  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.253  -0.925   3.644  1.00  0.00           H  
HETATM   40  H13 UNL     1       1.614  -1.505   1.465  1.00  0.00           H  
HETATM   41  H14 UNL     1       4.229  -1.738  -1.013  1.00  0.00           H  
HETATM   42  H15 UNL     1       6.389  -2.542  -1.991  1.00  0.00           H  
HETATM   43  H16 UNL     1       7.942  -2.495  -3.777  1.00  0.00           H  
HETATM   44  H17 UNL     1       5.677  -0.128  -5.389  1.00  0.00           H  
HETATM   45  H18 UNL     1       3.745   1.172  -5.516  1.00  0.00           H  
HETATM   46  H19 UNL     1       1.726   1.280  -3.495  1.00  0.00           H  
HETATM   47  H20 UNL     1      -2.019   2.303  -1.152  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    4    5
CONECT    3   31   32   33
CONECT    4   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8    8   26
CONECT    8    9   10
CONECT    9   39
CONECT   10   11   11   40
CONECT   11   12   25
CONECT   12   13
CONECT   13   14   22   22
CONECT   14   15   15   20
CONECT   15   16   41
CONECT   16   17   17   42
CONECT   17   18   19
CONECT   18   43
CONECT   19   20   20   44
CONECT   20   21
CONECT   21   45
CONECT   22   23   46
CONECT   23   24   24   25
CONECT   25   26   26
CONECT   26   27
CONECT   27   47
END

HMDB0037508
     RDKit          3D
Oxidihydroartocarpesin
 47 49  0  0  0  0  0  0  0  0999 V2000
   -4.2613    0.3242    4.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7107    0.1205    2.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2342    1.4291    2.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7219   -0.8265    2.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5144   -0.3658    2.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4532    0.6821    2.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138    0.3489    1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2568   -0.5181    1.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557   -1.1117    3.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700   -0.8076    1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123   -0.2451   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950   -0.5445   -0.8417 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -0.0491   -2.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7442   -0.4739   -2.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730   -1.3914   -1.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573   -1.8347   -2.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1907   -1.3980   -3.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3934   -1.8392   -4.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3932   -0.5081   -4.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770   -0.0505   -3.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365    0.8493   -4.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890    0.8215   -2.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.1787   -1.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    1.9897   -2.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1457    0.6349   -0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859    0.9336    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480    1.7940   -0.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8629    1.3424    4.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1082    0.2153    5.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236   -0.4644    4.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1192    1.3822    1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6601    2.2994    2.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3266    1.5015    2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5625   -1.4596    3.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9084   -0.5063    0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369   -1.3509    2.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266    0.8081    3.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636    1.6683    1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533   -0.9250    3.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -1.5049    1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292   -1.7377   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3886   -2.5425   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9418   -2.4952   -3.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6770   -0.1278   -5.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452    1.1717   -5.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258    1.2797   -3.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187    2.3035   -1.1525 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 13 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26  7  1  0
 25 11  1  0
 20 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  9 39  1  0
 10 40  1  0
 15 41  1  0
 16 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 27 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀O₇

Average Molecular Weight

372.3686

Monoisotopic Molecular Weight

372.120902994

IUPAC Name

2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-4H-chromen-4-one

Traditional Name

2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)chromen-4-one

CAS Registry Number

23806-62-4

SMILES

CC(C)(O)CCC1=C(O)C2=C(OC(=CC2=O)C2=C(O)C=C(O)C=C2)C=C1O

InChI Identifier

InChI=1S/C20H20O7/c1-20(2,26)6-5-12-14(23)8-17-18(19(12)25)15(24)9-16(27-17)11-4-3-10(21)7-13(11)22/h3-4,7-9,21-23,25-26H,5-6H2,1-2H3

InChI Key

HRSXJJYSAIZMGH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

6-prenylated flavones

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037508)
Cell membrane (HMDB: HMDB0037508)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037508)

Source

Exogenous

Exogenous (HMDB: HMDB0037508)

Food

Food (HMDB: HMDB0037508)

Fruit

Tropical fruit

Jackfruit (FooDB: FOOD00384)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0037508)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037508)

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	84.68 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	0.03 g/L	ALOGPS
logP	2.75	ALOGPS
logP	3.07	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	6.91	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	100.12 m³·mol⁻¹	ChemAxon
Polarizability	38.66 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]+	183.224	30932474
DeepCCS	[M-H]-	180.866	30932474
DeepCCS	[M-2H]-	214.934	30932474
DeepCCS	[M+Na]+	190.093	30932474
AllCCS	[M+H]+	189.2	32859911
AllCCS	[M+H-H2O]+	186.2	32859911
AllCCS	[M+NH4]+	191.9	32859911
AllCCS	[M+Na]+	192.7	32859911
AllCCS	[M-H]-	189.4	32859911
AllCCS	[M+Na-2H]-	189.4	32859911
AllCCS	[M+HCOO]-	189.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.17 minutes	32390414
Predicted by Siyang on May 30, 2022	13.7919 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.82 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	24.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2600.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	257.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	165.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	153.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	397.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	794.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	736.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	78.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	992.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	489.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1690.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	429.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	449.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	352.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	151.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	93.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oxidihydroartocarpesin	CC(C)(O)CCC1=C(O)C2=C(OC(=CC2=O)C2=C(O)C=C(O)C=C2)C=C1O	5097.0	Standard polar	33892256
Oxidihydroartocarpesin	CC(C)(O)CCC1=C(O)C2=C(OC(=CC2=O)C2=C(O)C=C(O)C=C2)C=C1O	3328.0	Standard non polar	33892256
Oxidihydroartocarpesin	CC(C)(O)CCC1=C(O)C2=C(OC(=CC2=O)C2=C(O)C=C(O)C=C2)C=C1O	3838.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Oxidihydroartocarpesin,1TMS,isomer #1	CC(C)(CCC1=C(O)C=C2OC(C3=CC=C(O)C=C3O)=CC(=O)C2=C1O)O[Si](C)(C)C	3651.5	Semi standard non polar	33892256
Oxidihydroartocarpesin,1TMS,isomer #2	CC(C)(O)CCC1=C(O)C=C2OC(C3=CC=C(O)C=C3O)=CC(=O)C2=C1O[Si](C)(C)C	3481.2	Semi standard non polar	33892256
Oxidihydroartocarpesin,1TMS,isomer #3	CC(C)(O)CCC1=C(O)C=C2OC(C3=CC=C(O)C=C3O[Si](C)(C)C)=CC(=O)C2=C1O	3513.4	Semi standard non polar	33892256
Oxidihydroartocarpesin,1TMS,isomer #4	CC(C)(O)CCC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3O)=CC(=O)C2=C1O	3520.5	Semi standard non polar	33892256
Oxidihydroartocarpesin,1TMS,isomer #5	CC(C)(O)CCC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C=C3O)=CC(=O)C2=C1O	3514.0	Semi standard non polar	33892256
Oxidihydroartocarpesin,2TMS,isomer #1	CC(C)(CCC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C=C3O)=CC(=O)C2=C1O)O[Si](C)(C)C	3533.8	Semi standard non polar	33892256
Oxidihydroartocarpesin,2TMS,isomer #10	CC(C)(O)CCC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3O)=CC(=O)C2=C1O	3403.5	Semi standard non polar	33892256
Oxidihydroartocarpesin,2TMS,isomer #2	CC(C)(CCC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3O)=CC(=O)C2=C1O)O[Si](C)(C)C	3540.6	Semi standard non polar	33892256
Oxidihydroartocarpesin,2TMS,isomer #3	CC(C)(CCC1=C(O)C=C2OC(C3=CC=C(O)C=C3O[Si](C)(C)C)=CC(=O)C2=C1O)O[Si](C)(C)C	3539.5	Semi standard non polar	33892256
Oxidihydroartocarpesin,2TMS,isomer #4	CC(C)(CCC1=C(O)C=C2OC(C3=CC=C(O)C=C3O)=CC(=O)C2=C1O[Si](C)(C)C)O[Si](C)(C)C	3492.2	Semi standard non polar	33892256
Oxidihydroartocarpesin,2TMS,isomer #5	CC(C)(O)CCC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C=C3O)=CC(=O)C2=C1O[Si](C)(C)C	3425.3	Semi standard non polar	33892256
Oxidihydroartocarpesin,2TMS,isomer #6	CC(C)(O)CCC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3O)=CC(=O)C2=C1O[Si](C)(C)C	3375.8	Semi standard non polar	33892256
Oxidihydroartocarpesin,2TMS,isomer #7	CC(C)(O)CCC1=C(O)C=C2OC(C3=CC=C(O)C=C3O[Si](C)(C)C)=CC(=O)C2=C1O[Si](C)(C)C	3385.8	Semi standard non polar	33892256
Oxidihydroartocarpesin,2TMS,isomer #8	CC(C)(O)CCC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C=C3O[Si](C)(C)C)=CC(=O)C2=C1O	3418.4	Semi standard non polar	33892256
Oxidihydroartocarpesin,2TMS,isomer #9	CC(C)(O)CCC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)=CC(=O)C2=C1O	3387.0	Semi standard non polar	33892256
Oxidihydroartocarpesin,3TMS,isomer #1	CC(C)(CCC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3O)=CC(=O)C2=C1O)O[Si](C)(C)C	3389.9	Semi standard non polar	33892256
Oxidihydroartocarpesin,3TMS,isomer #10	CC(C)(O)CCC1=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	3309.3	Semi standard non polar	33892256
Oxidihydroartocarpesin,3TMS,isomer #2	CC(C)(CCC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C=C3O[Si](C)(C)C)=CC(=O)C2=C1O)O[Si](C)(C)C	3385.6	Semi standard non polar	33892256
Oxidihydroartocarpesin,3TMS,isomer #3	CC(C)(CCC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C=C3O)=CC(=O)C2=C1O[Si](C)(C)C)O[Si](C)(C)C	3411.7	Semi standard non polar	33892256
Oxidihydroartocarpesin,3TMS,isomer #4	CC(C)(CCC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)=CC(=O)C2=C1O)O[Si](C)(C)C	3392.0	Semi standard non polar	33892256
Oxidihydroartocarpesin,3TMS,isomer #5	CC(C)(CCC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3O)=CC(=O)C2=C1O[Si](C)(C)C)O[Si](C)(C)C	3372.5	Semi standard non polar	33892256
Oxidihydroartocarpesin,3TMS,isomer #6	CC(C)(CCC1=C(O)C=C2OC(C3=CC=C(O)C=C3O[Si](C)(C)C)=CC(=O)C2=C1O[Si](C)(C)C)O[Si](C)(C)C	3365.0	Semi standard non polar	33892256
Oxidihydroartocarpesin,3TMS,isomer #7	CC(C)(O)CCC1=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	3309.0	Semi standard non polar	33892256
Oxidihydroartocarpesin,3TMS,isomer #8	CC(C)(O)CCC1=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	3291.7	Semi standard non polar	33892256
Oxidihydroartocarpesin,3TMS,isomer #9	CC(C)(O)CCC1=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	3272.1	Semi standard non polar	33892256
Oxidihydroartocarpesin,4TMS,isomer #1	CC(C)(CCC1=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)O[Si](C)(C)C	3362.1	Semi standard non polar	33892256
Oxidihydroartocarpesin,4TMS,isomer #2	CC(C)(CCC1=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)O[Si](C)(C)C	3329.5	Semi standard non polar	33892256
Oxidihydroartocarpesin,4TMS,isomer #3	CC(C)(CCC1=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)O[Si](C)(C)C	3313.0	Semi standard non polar	33892256
Oxidihydroartocarpesin,4TMS,isomer #4	CC(C)(CCC1=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)O[Si](C)(C)C	3325.8	Semi standard non polar	33892256
Oxidihydroartocarpesin,4TMS,isomer #5	CC(C)(O)CCC1=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	3292.3	Semi standard non polar	33892256
Oxidihydroartocarpesin,5TMS,isomer #1	CC(C)(CCC1=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)O[Si](C)(C)C	3426.9	Semi standard non polar	33892256
Oxidihydroartocarpesin,1TBDMS,isomer #1	CC(C)(CCC1=C(O)C=C2OC(C3=CC=C(O)C=C3O)=CC(=O)C2=C1O)O[Si](C)(C)C(C)(C)C	3929.8	Semi standard non polar	33892256
Oxidihydroartocarpesin,1TBDMS,isomer #2	CC(C)(O)CCC1=C(O)C=C2OC(C3=CC=C(O)C=C3O)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	3777.0	Semi standard non polar	33892256
Oxidihydroartocarpesin,1TBDMS,isomer #3	CC(C)(O)CCC1=C(O)C=C2OC(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)=CC(=O)C2=C1O	3774.7	Semi standard non polar	33892256
Oxidihydroartocarpesin,1TBDMS,isomer #4	CC(C)(O)CCC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)=CC(=O)C2=C1O	3789.0	Semi standard non polar	33892256
Oxidihydroartocarpesin,1TBDMS,isomer #5	CC(C)(O)CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C=C3O)=CC(=O)C2=C1O	3803.3	Semi standard non polar	33892256
Oxidihydroartocarpesin,2TBDMS,isomer #1	CC(C)(CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C=C3O)=CC(=O)C2=C1O)O[Si](C)(C)C(C)(C)C	4081.5	Semi standard non polar	33892256
Oxidihydroartocarpesin,2TBDMS,isomer #10	CC(C)(O)CCC1=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	3942.3	Semi standard non polar	33892256
Oxidihydroartocarpesin,2TBDMS,isomer #2	CC(C)(CCC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)=CC(=O)C2=C1O)O[Si](C)(C)C(C)(C)C	4087.1	Semi standard non polar	33892256
Oxidihydroartocarpesin,2TBDMS,isomer #3	CC(C)(CCC1=C(O)C=C2OC(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)=CC(=O)C2=C1O)O[Si](C)(C)C(C)(C)C	4052.3	Semi standard non polar	33892256
Oxidihydroartocarpesin,2TBDMS,isomer #4	CC(C)(CCC1=C(O)C=C2OC(C3=CC=C(O)C=C3O)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4051.6	Semi standard non polar	33892256
Oxidihydroartocarpesin,2TBDMS,isomer #5	CC(C)(O)CCC1=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	3927.0	Semi standard non polar	33892256
Oxidihydroartocarpesin,2TBDMS,isomer #6	CC(C)(O)CCC1=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	3907.8	Semi standard non polar	33892256
Oxidihydroartocarpesin,2TBDMS,isomer #7	CC(C)(O)CCC1=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	3882.1	Semi standard non polar	33892256
Oxidihydroartocarpesin,2TBDMS,isomer #8	CC(C)(O)CCC1=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	3909.0	Semi standard non polar	33892256
Oxidihydroartocarpesin,2TBDMS,isomer #9	CC(C)(O)CCC1=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	3924.0	Semi standard non polar	33892256
Oxidihydroartocarpesin,3TBDMS,isomer #1	CC(C)(CCC1=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)O[Si](C)(C)C(C)(C)C	4182.6	Semi standard non polar	33892256
Oxidihydroartocarpesin,3TBDMS,isomer #10	CC(C)(O)CCC1=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	4072.0	Semi standard non polar	33892256
Oxidihydroartocarpesin,3TBDMS,isomer #2	CC(C)(CCC1=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)O[Si](C)(C)C(C)(C)C	4125.0	Semi standard non polar	33892256
Oxidihydroartocarpesin,3TBDMS,isomer #3	CC(C)(CCC1=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)O[Si](C)(C)C(C)(C)C	4156.2	Semi standard non polar	33892256
Oxidihydroartocarpesin,3TBDMS,isomer #4	CC(C)(CCC1=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)O[Si](C)(C)C(C)(C)C	4190.5	Semi standard non polar	33892256
Oxidihydroartocarpesin,3TBDMS,isomer #5	CC(C)(CCC1=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)O[Si](C)(C)C(C)(C)C	4136.1	Semi standard non polar	33892256
Oxidihydroartocarpesin,3TBDMS,isomer #6	CC(C)(CCC1=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)O[Si](C)(C)C(C)(C)C	4086.0	Semi standard non polar	33892256
Oxidihydroartocarpesin,3TBDMS,isomer #7	CC(C)(O)CCC1=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	4052.3	Semi standard non polar	33892256
Oxidihydroartocarpesin,3TBDMS,isomer #8	CC(C)(O)CCC1=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	3998.1	Semi standard non polar	33892256
Oxidihydroartocarpesin,3TBDMS,isomer #9	CC(C)(O)CCC1=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	3997.4	Semi standard non polar	33892256
Oxidihydroartocarpesin,4TBDMS,isomer #1	CC(C)(CCC1=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)O[Si](C)(C)C(C)(C)C	4306.9	Semi standard non polar	33892256
Oxidihydroartocarpesin,4TBDMS,isomer #2	CC(C)(CCC1=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)O[Si](C)(C)C(C)(C)C	4261.5	Semi standard non polar	33892256
Oxidihydroartocarpesin,4TBDMS,isomer #3	CC(C)(CCC1=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)O[Si](C)(C)C(C)(C)C	4210.2	Semi standard non polar	33892256
Oxidihydroartocarpesin,4TBDMS,isomer #4	CC(C)(CCC1=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)O[Si](C)(C)C(C)(C)C	4221.0	Semi standard non polar	33892256
Oxidihydroartocarpesin,4TBDMS,isomer #5	CC(C)(O)CCC1=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	4179.4	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 - Oxidihydroartocarpesin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4j-9167000000-8ea8a87340df644a8da3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxidihydroartocarpesin GC-MS (4 TMS) - 70eV, Positive	splash10-0002-4200049000-50c282dde66648edb45c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxidihydroartocarpesin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxidihydroartocarpesin 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 - Oxidihydroartocarpesin 10V, Positive-QTOF	splash10-0a4i-0019000000-9594a5847919e23e9032	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxidihydroartocarpesin 20V, Positive-QTOF	splash10-0ap1-2049000000-66f5de9192c700bdd73d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxidihydroartocarpesin 40V, Positive-QTOF	splash10-00kk-3493000000-5fb32e250234a3f97a2c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxidihydroartocarpesin 10V, Negative-QTOF	splash10-00di-0009000000-8d1e6386479f7ad0925d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxidihydroartocarpesin 20V, Negative-QTOF	splash10-0fk9-0019000000-bfe26a46a8fd1cbb525d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxidihydroartocarpesin 40V, Negative-QTOF	splash10-0a4l-2944000000-17f3b9eac934fbedd985	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxidihydroartocarpesin 10V, Positive-QTOF	splash10-00di-0009000000-aa9385dbb205bb238b88	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxidihydroartocarpesin 20V, Positive-QTOF	splash10-00di-0009000000-aa9385dbb205bb238b88	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxidihydroartocarpesin 40V, Positive-QTOF	splash10-0079-0395000000-1df140cc33fa73af88f8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxidihydroartocarpesin 10V, Negative-QTOF	splash10-00di-0009000000-70f7dd7ce75c7cac7d35	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxidihydroartocarpesin 20V, Negative-QTOF	splash10-00di-0009000000-8a25a8ae4ec1c0e2a754	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxidihydroartocarpesin 40V, Negative-QTOF	splash10-004i-0953000000-d2139d43f0fbb0d4377b	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

FDB016586

KNApSAcK ID

C00004026

Chemspider ID

30777190

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752200

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1861661

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 Oxidihydroartocarpesin (HMDB0037508)

MOL for HMDB0037508 (Oxidihydroartocarpesin)

3D MOL for HMDB0037508 (Oxidihydroartocarpesin)

3D SDF for HMDB0037508 (Oxidihydroartocarpesin)

3D-SDF for HMDB0037508 (Oxidihydroartocarpesin)

PDB for HMDB0037508 (Oxidihydroartocarpesin)

3D PDB for HMDB0037508 (Oxidihydroartocarpesin)

SMILES for HMDB0037508 (Oxidihydroartocarpesin)

INCHI for HMDB0037508 (Oxidihydroartocarpesin)

Structure for HMDB0037508 (Oxidihydroartocarpesin)

3D Structure for HMDB0037508 (Oxidihydroartocarpesin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra