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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:45:37 UTC

Update Date

2022-03-07 02:56:53 UTC

HMDB ID

HMDB0041114

Secondary Accession Numbers

HMDB41114

Metabolite Identification

Common Name

Artonin V

Description

Artonin V 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. Artonin V has been detected, but not quantified in, fruits. This could make artonin V a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Artonin V.

Structure

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


  Mrv0541 05061312242D          

 32 34  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
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    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
    5.0013    2.0625    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
    5.0013    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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    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
    5.0013   -0.4125    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
    5.0013   -1.2375    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
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    0.7145   -0.4125    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
    7.1447    0.0000    0.0000 O   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
    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  1  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  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 17 11  2  0  0  0  0
 17 14  1  0  0  0  0
 18 10  2  0  0  0  0
 18 16  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 20 19  2  0  0  0  0
 21 11  1  0  0  0  0
 22 21  2  0  0  0  0
 23 15  1  0  0  0  0
 23 22  1  0  0  0  0
 24 15  2  0  0  0  0
 24 16  1  0  0  0  0
 25 14  2  0  0  0  0
 25 22  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
 31 23  2  0  0  0  0
 32 24  1  0  0  0  0
 32 25  1  0  0  0  0
M  END

HMDB0041114
     RDKit          3D
Artonin V
 58 60  0  0  0  0  0  0  0  0999 V2000
   -4.5384    2.7023   -1.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1931    2.3937   -2.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043    3.3520   -2.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796    1.2964   -1.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480    0.9077   -2.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737    0.8229   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324   -0.1793   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804   -1.2833   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121   -2.0066   -1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895   -3.0187   -1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695   -3.7126   -2.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2325   -3.2779   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087   -4.2836   -0.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9262   -2.5691    1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531   -1.5703    1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955   -0.8894    2.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5727   -0.1161    0.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590    0.8243    0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3679    0.7992    1.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781   -0.2811    2.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111   -1.5939    2.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097   -2.0569    1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802   -3.5680    1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848   -1.2861    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195    1.7734    2.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2048    1.7413    3.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    2.8160    1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5288    2.8195    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    3.8242   -0.8040 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548    1.8522   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6712    1.8677   -1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    2.7631   -1.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6834    2.0176   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3332    2.4982   -2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5741    3.7582   -1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687    4.1424   -3.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907    2.8753   -3.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312    3.8923   -2.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309    0.6158   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379    1.7363   -2.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543    0.0456   -2.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126   -1.9049   -2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -4.4372   -2.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6786   -4.4680    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272   -2.7675    1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -0.1368    2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849   -0.3334    3.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635   -0.0516    3.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491   -2.4288    3.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724   -3.8600    0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312   -3.8489    1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464   -4.0840    1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000   -0.3289    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613   -1.8948   -0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773   -1.1487   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750    1.0759    3.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1705    3.5920    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2209    4.5812   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
  7 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 19 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 31  6  1  0
 15  8  1  0
 30 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  9 42  1  0
 11 43  1  0
 13 44  1  0
 14 45  1  0
 16 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 26 56  1  0
 27 57  1  0
 29 58  1  0
M  END


  Mrv0541 05061312242D          

 32 34  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
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    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
    5.0013    2.0625    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
    5.0013    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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    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
    5.0013   -0.4125    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
    5.0013   -1.2375    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
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    0.7145   -0.4125    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
    7.1447    0.0000    0.0000 O   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
    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  1  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  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 17 11  2  0  0  0  0
 17 14  1  0  0  0  0
 18 10  2  0  0  0  0
 18 16  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 20 19  2  0  0  0  0
 21 11  1  0  0  0  0
 22 21  2  0  0  0  0
 23 15  1  0  0  0  0
 23 22  1  0  0  0  0
 24 15  2  0  0  0  0
 24 16  1  0  0  0  0
 25 14  2  0  0  0  0
 25 22  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
 31 23  2  0  0  0  0
 32 24  1  0  0  0  0
 32 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041114

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C2OC(=C(CC=C(C)C)C(=O)C2=C(O)C=C1O)C1=CC(O)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O7/c1-12(2)5-7-14-17(26)11-21(30)22-23(31)15(8-6-13(3)4)24(32-25(14)22)16-9-19(28)20(29)10-18(16)27/h5-6,9-11,26-30H,7-8H2,1-4H3

> <INCHI_KEY>
HZQCZAYJXNCOSH-UHFFFAOYSA-N

> <FORMULA>
C25H26O7

> <MOLECULAR_WEIGHT>
438.4697

> <EXACT_MASS>
438.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
46.598277769942456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-3,8-bis(3-methylbut-2-en-1-yl)-2-(2,4,5-trihydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
5.438821589000001

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.432667077502149

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.422093631690877

> <JCHEM_PKA_STRONGEST_BASIC>
-5.178828882253549

> <JCHEM_POLAR_SURFACE_AREA>
127.45

> <JCHEM_REFRACTIVITY>
124.67719999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-3,8-bis(3-methylbut-2-en-1-yl)-2-(2,4,5-trihydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041114
     RDKit          3D
Artonin V
 58 60  0  0  0  0  0  0  0  0999 V2000
   -4.5384    2.7023   -1.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1931    2.3937   -2.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043    3.3520   -2.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796    1.2964   -1.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480    0.9077   -2.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737    0.8229   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324   -0.1793   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804   -1.2833   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121   -2.0066   -1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895   -3.0187   -1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695   -3.7126   -2.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2325   -3.2779   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087   -4.2836   -0.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9262   -2.5691    1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531   -1.5703    1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955   -0.8894    2.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5727   -0.1161    0.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590    0.8243    0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3679    0.7992    1.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781   -0.2811    2.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111   -1.5939    2.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097   -2.0569    1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802   -3.5680    1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848   -1.2861    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195    1.7734    2.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2048    1.7413    3.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    2.8160    1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5288    2.8195    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    3.8242   -0.8040 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548    1.8522   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6712    1.8677   -1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    2.7631   -1.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6834    2.0176   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3332    2.4982   -2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5741    3.7582   -1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687    4.1424   -3.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907    2.8753   -3.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312    3.8923   -2.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309    0.6158   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379    1.7363   -2.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543    0.0456   -2.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126   -1.9049   -2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -4.4372   -2.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6786   -4.4680    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272   -2.7675    1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -0.1368    2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849   -0.3334    3.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635   -0.0516    3.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491   -2.4288    3.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724   -3.8600    0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312   -3.8489    1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464   -4.0840    1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000   -0.3289    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613   -1.8948   -0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773   -1.1487   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750    1.0759    3.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1705    3.5920    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2209    4.5812   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
  7 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 19 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 31  6  1  0
 15  8  1  0
 30 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  9 42  1  0
 11 43  1  0
 13 44  1  0
 14 45  1  0
 16 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 26 56  1  0
 27 57  1  0
 29 58  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      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003   3.850   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       9.336   3.850   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       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   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      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   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      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   13                                                            
CONECT    5    7   12                                                       
CONECT    6    8   13                                                       
CONECT    7    5   14                                                       
CONECT    8    6   15                                                       
CONECT    9   16   19                                                       
CONECT   10   18   20                                                       
CONECT   11   17   21                                                       
CONECT   12    1    2    5                                                  
CONECT   13    3    4    6                                                  
CONECT   14    7   17   25                                                  
CONECT   15    8   23   24                                                  
CONECT   16    9   18   24                                                  
CONECT   17   11   14   26                                                  
CONECT   18   10   16   27                                                  
CONECT   19    9   20   28                                                  
CONECT   20   10   19   29                                                  
CONECT   21   11   22   30                                                  
CONECT   22   21   23   25                                                  
CONECT   23   15   22   31                                                  
CONECT   24   15   16   32                                                  
CONECT   25   14   22   32                                                  
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   20                                                            
CONECT   30   21                                                            
CONECT   31   23                                                            
CONECT   32   24   25                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0041114
HETATM    1  C1  UNL     1      -4.538   2.702  -1.431  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.193   2.394  -2.024  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.604   3.352  -2.987  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.580   1.296  -1.675  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.248   0.908  -2.212  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.274   0.823  -1.114  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.332  -0.179  -0.181  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.280  -1.283  -0.163  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.612  -2.007  -1.260  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.590  -3.019  -1.261  1.00  0.00           C  
HETATM   11  O1  UNL     1      -2.869  -3.713  -2.431  1.00  0.00           O  
HETATM   12  C11 UNL     1      -3.232  -3.278  -0.078  1.00  0.00           C  
HETATM   13  O2  UNL     1      -4.209  -4.284  -0.058  1.00  0.00           O  
HETATM   14  C12 UNL     1      -2.926  -2.569   1.057  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.953  -1.570   1.025  1.00  0.00           C  
HETATM   16  O3  UNL     1      -1.696  -0.889   2.199  1.00  0.00           O  
HETATM   17  O4  UNL     1       0.573  -0.116   0.813  1.00  0.00           O  
HETATM   18  C14 UNL     1       1.459   0.824   0.903  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.368   0.799   1.982  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.178  -0.281   2.943  1.00  0.00           C  
HETATM   21  C17 UNL     1       2.611  -1.594   2.472  1.00  0.00           C  
HETATM   22  C18 UNL     1       3.210  -2.057   1.433  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.480  -3.568   1.336  1.00  0.00           C  
HETATM   24  C20 UNL     1       3.685  -1.286   0.286  1.00  0.00           C  
HETATM   25  C21 UNL     1       3.319   1.773   2.111  1.00  0.00           C  
HETATM   26  O5  UNL     1       4.205   1.741   3.164  1.00  0.00           O  
HETATM   27  C22 UNL     1       3.422   2.816   1.189  1.00  0.00           C  
HETATM   28  C23 UNL     1       2.529   2.819   0.149  1.00  0.00           C  
HETATM   29  O6  UNL     1       2.574   3.824  -0.804  1.00  0.00           O  
HETATM   30  C24 UNL     1       1.555   1.852  -0.014  1.00  0.00           C  
HETATM   31  C25 UNL     1       0.671   1.868  -1.060  1.00  0.00           C  
HETATM   32  O7  UNL     1       0.709   2.763  -1.912  1.00  0.00           O  
HETATM   33  H1  UNL     1      -4.683   2.018  -0.581  1.00  0.00           H  
HETATM   34  H2  UNL     1      -5.333   2.498  -2.198  1.00  0.00           H  
HETATM   35  H3  UNL     1      -4.574   3.758  -1.110  1.00  0.00           H  
HETATM   36  H4  UNL     1      -3.369   4.142  -3.249  1.00  0.00           H  
HETATM   37  H5  UNL     1      -2.291   2.875  -3.949  1.00  0.00           H  
HETATM   38  H6  UNL     1      -1.731   3.892  -2.587  1.00  0.00           H  
HETATM   39  H7  UNL     1      -3.031   0.616  -0.961  1.00  0.00           H  
HETATM   40  H8  UNL     1      -0.938   1.736  -2.944  1.00  0.00           H  
HETATM   41  H9  UNL     1      -1.354   0.046  -2.846  1.00  0.00           H  
HETATM   42  H10 UNL     1      -1.113  -1.905  -2.213  1.00  0.00           H  
HETATM   43  H11 UNL     1      -3.574  -4.437  -2.403  1.00  0.00           H  
HETATM   44  H12 UNL     1      -4.679  -4.468   0.821  1.00  0.00           H  
HETATM   45  H13 UNL     1      -3.427  -2.768   1.991  1.00  0.00           H  
HETATM   46  H14 UNL     1      -1.066  -0.137   2.343  1.00  0.00           H  
HETATM   47  H15 UNL     1       1.085  -0.333   3.230  1.00  0.00           H  
HETATM   48  H16 UNL     1       2.664  -0.052   3.937  1.00  0.00           H  
HETATM   49  H17 UNL     1       2.349  -2.429   3.220  1.00  0.00           H  
HETATM   50  H18 UNL     1       3.672  -3.860   0.292  1.00  0.00           H  
HETATM   51  H19 UNL     1       4.331  -3.849   1.952  1.00  0.00           H  
HETATM   52  H20 UNL     1       2.546  -4.084   1.668  1.00  0.00           H  
HETATM   53  H21 UNL     1       4.100  -0.329   0.581  1.00  0.00           H  
HETATM   54  H22 UNL     1       4.461  -1.895  -0.280  1.00  0.00           H  
HETATM   55  H23 UNL     1       2.877  -1.149  -0.499  1.00  0.00           H  
HETATM   56  H24 UNL     1       4.275   1.076   3.901  1.00  0.00           H  
HETATM   57  H25 UNL     1       4.171   3.592   1.287  1.00  0.00           H  
HETATM   58  H26 UNL     1       3.221   4.581  -0.810  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4    4
CONECT    3   36   37   38
CONECT    4    5   39
CONECT    5    6   40   41
CONECT    6    7    7   31
CONECT    7    8   17
CONECT    8    9    9   15
CONECT    9   10   42
CONECT   10   11   12   12
CONECT   11   43
CONECT   12   13   14
CONECT   13   44
CONECT   14   15   15   45
CONECT   15   16
CONECT   16   46
CONECT   17   18
CONECT   18   19   19   30
CONECT   19   20   25
CONECT   20   21   47   48
CONECT   21   22   22   49
CONECT   22   23   24
CONECT   23   50   51   52
CONECT   24   53   54   55
CONECT   25   26   27   27
CONECT   26   56
CONECT   27   28   57
CONECT   28   29   30   30
CONECT   29   58
CONECT   30   31
CONECT   31   32   32
END

HMDB0041114
     RDKit          3D
Artonin V
 58 60  0  0  0  0  0  0  0  0999 V2000
   -4.5384    2.7023   -1.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1931    2.3937   -2.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043    3.3520   -2.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796    1.2964   -1.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480    0.9077   -2.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737    0.8229   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324   -0.1793   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804   -1.2833   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121   -2.0066   -1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895   -3.0187   -1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695   -3.7126   -2.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2325   -3.2779   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087   -4.2836   -0.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9262   -2.5691    1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531   -1.5703    1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955   -0.8894    2.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5727   -0.1161    0.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590    0.8243    0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3679    0.7992    1.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781   -0.2811    2.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111   -1.5939    2.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097   -2.0569    1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802   -3.5680    1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848   -1.2861    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195    1.7734    2.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2048    1.7413    3.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    2.8160    1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5288    2.8195    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    3.8242   -0.8040 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548    1.8522   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6712    1.8677   -1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    2.7631   -1.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6834    2.0176   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3332    2.4982   -2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5741    3.7582   -1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687    4.1424   -3.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907    2.8753   -3.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312    3.8923   -2.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309    0.6158   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379    1.7363   -2.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543    0.0456   -2.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126   -1.9049   -2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -4.4372   -2.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6786   -4.4680    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272   -2.7675    1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -0.1368    2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849   -0.3334    3.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635   -0.0516    3.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491   -2.4288    3.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724   -3.8600    0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312   -3.8489    1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464   -4.0840    1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000   -0.3289    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613   -1.8948   -0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773   -1.1487   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750    1.0759    3.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1705    3.5920    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2209    4.5812   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
  7 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 19 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 31  6  1  0
 15  8  1  0
 30 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  9 42  1  0
 11 43  1  0
 13 44  1  0
 14 45  1  0
 16 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 26 56  1  0
 27 57  1  0
 29 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,7-Dihydroxy-3,8-bis(3-methyl-2-butenyl)-2-(2,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one, 9ci	HMDB

Chemical Formula

C₂₅H₂₆O₇

Average Molecular Weight

438.4697

Monoisotopic Molecular Weight

438.167853186

IUPAC Name

5,7-dihydroxy-3,8-bis(3-methylbut-2-en-1-yl)-2-(2,4,5-trihydroxyphenyl)-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-3,8-bis(3-methylbut-2-en-1-yl)-2-(2,4,5-trihydroxyphenyl)chromen-4-one

CAS Registry Number

158642-43-4

SMILES

CC(C)=CCC1=C2OC(=C(CC=C(C)C)C(=O)C2=C(O)C=C1O)C1=CC(O)=C(O)C=C1O

InChI Identifier

InChI=1S/C25H26O7/c1-12(2)5-7-14-17(26)11-21(30)22-23(31)15(8-6-13(3)4)24(32-25(14)22)16-9-19(28)20(29)10-18(16)27/h5-6,9-11,26-30H,7-8H2,1-4H3

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041114)
Cell membrane (HMDB: HMDB0041114)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041114)

Source

Exogenous

Exogenous (HMDB: HMDB0041114)

Food

Food (HMDB: HMDB0041114)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0041114)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041114)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	85 - 87 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.016 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	0.0075 g/L	ALOGPS
logP	4.22	ALOGPS
logP	5.44	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	6.42	ChemAxon
pKa (Strongest Basic)	-5.2	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	5	ChemAxon
Refractivity	124.68 m³·mol⁻¹	ChemAxon
Polarizability	46.6 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	200.131	30932474
DeepCCS	[M-H]-	197.752	30932474
DeepCCS	[M-2H]-	230.999	30932474
DeepCCS	[M+Na]+	206.203	30932474
AllCCS	[M+H]+	205.7	32859911
AllCCS	[M+H-H2O]+	203.1	32859911
AllCCS	[M+NH4]+	208.0	32859911
AllCCS	[M+Na]+	208.7	32859911
AllCCS	[M-H]-	201.6	32859911
AllCCS	[M+Na-2H]-	201.5	32859911
AllCCS	[M+HCOO]-	201.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Artonin V	CC(C)=CCC1=C2OC(=C(CC=C(C)C)C(=O)C2=C(O)C=C1O)C1=CC(O)=C(O)C=C1O	6071.1	Standard polar	33892256
Artonin V	CC(C)=CCC1=C2OC(=C(CC=C(C)C)C(=O)C2=C(O)C=C1O)C1=CC(O)=C(O)C=C1O	3780.4	Standard non polar	33892256
Artonin V	CC(C)=CCC1=C2OC(=C(CC=C(C)C)C(=O)C2=C(O)C=C1O)C1=CC(O)=C(O)C=C1O	3890.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Artonin V,1TMS,isomer #1	CC(C)=CCC1=C(C2=CC(O)=C(O)C=C2O)OC2=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C)=C2C1=O	3742.8	Semi standard non polar	33892256
Artonin V,1TMS,isomer #2	CC(C)=CCC1=C(C2=CC(O)=C(O)C=C2O)OC2=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O)=C2C1=O	3755.3	Semi standard non polar	33892256
Artonin V,1TMS,isomer #3	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C)=C(O)C=C2O)OC2=C(CC=C(C)C)C(O)=CC(O)=C2C1=O	3718.5	Semi standard non polar	33892256
Artonin V,1TMS,isomer #4	CC(C)=CCC1=C(C2=CC(O)=C(O[Si](C)(C)C)C=C2O)OC2=C(CC=C(C)C)C(O)=CC(O)=C2C1=O	3739.0	Semi standard non polar	33892256
Artonin V,1TMS,isomer #5	CC(C)=CCC1=C(C2=CC(O)=C(O)C=C2O[Si](C)(C)C)OC2=C(CC=C(C)C)C(O)=CC(O)=C2C1=O	3744.4	Semi standard non polar	33892256
Artonin V,2TMS,isomer #1	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C)=C(O)C=C2O)OC2=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C)=C2C1=O	3616.4	Semi standard non polar	33892256
Artonin V,2TMS,isomer #10	CC(C)=CCC1=C(C2=CC(O)=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)OC2=C(CC=C(C)C)C(O)=CC(O)=C2C1=O	3645.7	Semi standard non polar	33892256
Artonin V,2TMS,isomer #2	CC(C)=CCC1=C(C2=CC(O)=C(O[Si](C)(C)C)C=C2O)OC2=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C)=C2C1=O	3634.1	Semi standard non polar	33892256
Artonin V,2TMS,isomer #3	CC(C)=CCC1=C(C2=CC(O)=C(O)C=C2O[Si](C)(C)C)OC2=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C)=C2C1=O	3641.3	Semi standard non polar	33892256
Artonin V,2TMS,isomer #4	CC(C)=CCC1=C(C2=CC(O)=C(O)C=C2O)OC2=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C1=O	3640.2	Semi standard non polar	33892256
Artonin V,2TMS,isomer #5	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C)=C(O)C=C2O)OC2=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O)=C2C1=O	3624.8	Semi standard non polar	33892256
Artonin V,2TMS,isomer #6	CC(C)=CCC1=C(C2=CC(O)=C(O[Si](C)(C)C)C=C2O)OC2=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O)=C2C1=O	3640.1	Semi standard non polar	33892256
Artonin V,2TMS,isomer #7	CC(C)=CCC1=C(C2=CC(O)=C(O)C=C2O[Si](C)(C)C)OC2=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O)=C2C1=O	3641.1	Semi standard non polar	33892256
Artonin V,2TMS,isomer #8	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2O)OC2=C(CC=C(C)C)C(O)=CC(O)=C2C1=O	3689.6	Semi standard non polar	33892256
Artonin V,2TMS,isomer #9	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C)=C(O)C=C2O[Si](C)(C)C)OC2=C(CC=C(C)C)C(O)=CC(O)=C2C1=O	3648.5	Semi standard non polar	33892256
Artonin V,3TMS,isomer #1	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2O)OC2=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C)=C2C1=O	3613.1	Semi standard non polar	33892256
Artonin V,3TMS,isomer #10	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)OC2=C(CC=C(C)C)C(O)=CC(O)=C2C1=O	3640.7	Semi standard non polar	33892256
Artonin V,3TMS,isomer #2	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C)=C(O)C=C2O[Si](C)(C)C)OC2=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C)=C2C1=O	3556.4	Semi standard non polar	33892256
Artonin V,3TMS,isomer #3	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C)=C(O)C=C2O)OC2=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C1=O	3543.8	Semi standard non polar	33892256
Artonin V,3TMS,isomer #4	CC(C)=CCC1=C(C2=CC(O)=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)OC2=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C)=C2C1=O	3557.4	Semi standard non polar	33892256
Artonin V,3TMS,isomer #5	CC(C)=CCC1=C(C2=CC(O)=C(O[Si](C)(C)C)C=C2O)OC2=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C1=O	3564.4	Semi standard non polar	33892256
Artonin V,3TMS,isomer #6	CC(C)=CCC1=C(C2=CC(O)=C(O)C=C2O[Si](C)(C)C)OC2=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C1=O	3553.7	Semi standard non polar	33892256
Artonin V,3TMS,isomer #7	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2O)OC2=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O)=C2C1=O	3616.9	Semi standard non polar	33892256
Artonin V,3TMS,isomer #8	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C)=C(O)C=C2O[Si](C)(C)C)OC2=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O)=C2C1=O	3567.9	Semi standard non polar	33892256
Artonin V,3TMS,isomer #9	CC(C)=CCC1=C(C2=CC(O)=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)OC2=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O)=C2C1=O	3569.6	Semi standard non polar	33892256
Artonin V,4TMS,isomer #1	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)OC2=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C)=C2C1=O	3587.6	Semi standard non polar	33892256
Artonin V,4TMS,isomer #2	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2O)OC2=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C1=O	3572.9	Semi standard non polar	33892256
Artonin V,4TMS,isomer #3	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C)=C(O)C=C2O[Si](C)(C)C)OC2=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C1=O	3556.9	Semi standard non polar	33892256
Artonin V,4TMS,isomer #4	CC(C)=CCC1=C(C2=CC(O)=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)OC2=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C1=O	3556.9	Semi standard non polar	33892256
Artonin V,4TMS,isomer #5	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)OC2=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O)=C2C1=O	3584.1	Semi standard non polar	33892256
Artonin V,5TMS,isomer #1	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)OC2=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C1=O	3583.3	Semi standard non polar	33892256
Artonin V,1TBDMS,isomer #1	CC(C)=CCC1=C(C2=CC(O)=C(O)C=C2O)OC2=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4012.7	Semi standard non polar	33892256
Artonin V,1TBDMS,isomer #2	CC(C)=CCC1=C(C2=CC(O)=C(O)C=C2O)OC2=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C1=O	4014.1	Semi standard non polar	33892256
Artonin V,1TBDMS,isomer #3	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C2O)OC2=C(CC=C(C)C)C(O)=CC(O)=C2C1=O	3991.3	Semi standard non polar	33892256
Artonin V,1TBDMS,isomer #4	CC(C)=CCC1=C(C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C2O)OC2=C(CC=C(C)C)C(O)=CC(O)=C2C1=O	4018.8	Semi standard non polar	33892256
Artonin V,1TBDMS,isomer #5	CC(C)=CCC1=C(C2=CC(O)=C(O)C=C2O[Si](C)(C)C(C)(C)C)OC2=C(CC=C(C)C)C(O)=CC(O)=C2C1=O	4008.0	Semi standard non polar	33892256
Artonin V,2TBDMS,isomer #1	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C2O)OC2=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4106.9	Semi standard non polar	33892256
Artonin V,2TBDMS,isomer #10	CC(C)=CCC1=C(C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)OC2=C(CC=C(C)C)C(O)=CC(O)=C2C1=O	4149.1	Semi standard non polar	33892256
Artonin V,2TBDMS,isomer #2	CC(C)=CCC1=C(C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C2O)OC2=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4136.7	Semi standard non polar	33892256
Artonin V,2TBDMS,isomer #3	CC(C)=CCC1=C(C2=CC(O)=C(O)C=C2O[Si](C)(C)C(C)(C)C)OC2=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4116.7	Semi standard non polar	33892256
Artonin V,2TBDMS,isomer #4	CC(C)=CCC1=C(C2=CC(O)=C(O)C=C2O)OC2=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4107.2	Semi standard non polar	33892256
Artonin V,2TBDMS,isomer #5	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C2O)OC2=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C1=O	4094.1	Semi standard non polar	33892256
Artonin V,2TBDMS,isomer #6	CC(C)=CCC1=C(C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C2O)OC2=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C1=O	4123.7	Semi standard non polar	33892256
Artonin V,2TBDMS,isomer #7	CC(C)=CCC1=C(C2=CC(O)=C(O)C=C2O[Si](C)(C)C(C)(C)C)OC2=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C1=O	4105.3	Semi standard non polar	33892256
Artonin V,2TBDMS,isomer #8	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2O)OC2=C(CC=C(C)C)C(O)=CC(O)=C2C1=O	4165.1	Semi standard non polar	33892256
Artonin V,2TBDMS,isomer #9	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C2O[Si](C)(C)C(C)(C)C)OC2=C(CC=C(C)C)C(O)=CC(O)=C2C1=O	4149.9	Semi standard non polar	33892256
Artonin V,3TBDMS,isomer #1	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2O)OC2=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4227.7	Semi standard non polar	33892256
Artonin V,3TBDMS,isomer #10	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)OC2=C(CC=C(C)C)C(O)=CC(O)=C2C1=O	4255.4	Semi standard non polar	33892256
Artonin V,3TBDMS,isomer #2	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C2O[Si](C)(C)C(C)(C)C)OC2=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4200.3	Semi standard non polar	33892256
Artonin V,3TBDMS,isomer #3	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C2O)OC2=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4150.8	Semi standard non polar	33892256
Artonin V,3TBDMS,isomer #4	CC(C)=CCC1=C(C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)OC2=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4198.2	Semi standard non polar	33892256
Artonin V,3TBDMS,isomer #5	CC(C)=CCC1=C(C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C2O)OC2=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4176.7	Semi standard non polar	33892256
Artonin V,3TBDMS,isomer #6	CC(C)=CCC1=C(C2=CC(O)=C(O)C=C2O[Si](C)(C)C(C)(C)C)OC2=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4171.9	Semi standard non polar	33892256
Artonin V,3TBDMS,isomer #7	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2O)OC2=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C1=O	4206.1	Semi standard non polar	33892256
Artonin V,3TBDMS,isomer #8	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C2O[Si](C)(C)C(C)(C)C)OC2=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C1=O	4189.4	Semi standard non polar	33892256
Artonin V,3TBDMS,isomer #9	CC(C)=CCC1=C(C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)OC2=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C1=O	4185.6	Semi standard non polar	33892256
Artonin V,4TBDMS,isomer #1	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)OC2=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4311.5	Semi standard non polar	33892256
Artonin V,4TBDMS,isomer #2	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2O)OC2=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4264.9	Semi standard non polar	33892256
Artonin V,4TBDMS,isomer #3	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C2O[Si](C)(C)C(C)(C)C)OC2=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4313.1	Semi standard non polar	33892256
Artonin V,4TBDMS,isomer #4	CC(C)=CCC1=C(C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)OC2=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4310.5	Semi standard non polar	33892256
Artonin V,4TBDMS,isomer #5	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)OC2=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C1=O	4300.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin V GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ea-3019800000-f39d55efa44b0d17929d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin V GC-MS (3 TMS) - 70eV, Positive	splash10-000l-1000029000-359cd041db704378ac5c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Artonin V GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin V 10V, Negative-QTOF	splash10-000i-0000900000-dd486a1a222d9fd3a5c7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin V 20V, Negative-QTOF	splash10-00kr-0006900000-ab1650fad9ae5edcfdf3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin V 40V, Negative-QTOF	splash10-00or-0629400000-54b9ca1d849f4c2e68bb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin V 10V, Negative-QTOF	splash10-000i-0000900000-c34e42b820ea6128d411	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin V 20V, Negative-QTOF	splash10-000i-0000900000-c34e42b820ea6128d411	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin V 40V, Negative-QTOF	splash10-0ap0-0190100000-551f9fc347924b7cd7ed	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin V 10V, Positive-QTOF	splash10-000i-1005900000-6e636900208bf298ac48	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin V 20V, Positive-QTOF	splash10-0api-7009500000-d9aa75f5ad194f0349b4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin V 40V, Positive-QTOF	splash10-0a4i-9181200000-797ba9e43019f01785ef	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin V 10V, Positive-QTOF	splash10-000i-0000900000-b5f2afccea7aeee35d79	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin V 20V, Positive-QTOF	splash10-000i-0000900000-b5f2afccea7aeee35d79	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Artonin V 40V, Positive-QTOF	splash10-00dr-0090400000-abe70962087c06a131ce	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

FDB020996

KNApSAcK ID

C00054548

Chemspider ID

30777537

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129687399

PDB ID

Not Available

ChEBI ID

175538

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1889681

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Artonin V (HMDB0041114)

MOL for HMDB0041114 (Artonin V)

3D MOL for HMDB0041114 (Artonin V)

3D SDF for HMDB0041114 (Artonin V)

3D-SDF for HMDB0041114 (Artonin V)

PDB for HMDB0041114 (Artonin V)

3D PDB for HMDB0041114 (Artonin V)

SMILES for HMDB0041114 (Artonin V)

INCHI for HMDB0041114 (Artonin V)

Structure for HMDB0041114 (Artonin V)

3D Structure for HMDB0041114 (Artonin V)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra