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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:34:13 UTC

Update Date

2022-03-07 02:53:51 UTC

HMDB ID

HMDB0033804

Secondary Accession Numbers

HMDB33804

Metabolite Identification

Common Name

Cajanone

Description

Cajanone belongs to the class of organic compounds known as 3'-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 3'-position. Thus, cajanone is considered to be a flavonoid. Cajanone has been detected, but not quantified in, pigeon peas (Cajanus cajan) and pulses. This could make cajanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cajanone.

Structure

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


  Mrv0541 05061307222D          

 31 34  0  0  0  0            999 V2000
   -5.0013   -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
    5.0993    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    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
    3.5724   -0.4125    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
   -1.4289    0.0000    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
    2.1434    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
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    2.8579    0.8250    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    0.0000    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
    0.7145   -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
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  5  2  0  0  0  0
 14  6  1  0  0  0  0
 14  9  2  0  0  0  0
 15  7  1  0  0  0  0
 16  9  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  2  0  0  0  0
 18 14  1  0  0  0  0
 19 10  1  0  0  0  0
 19 16  2  0  0  0  0
 20 11  2  0  0  0  0
 20 15  1  0  0  0  0
 21 11  1  0  0  0  0
 22 21  2  0  0  0  0
 23 15  2  0  0  0  0
 23 22  1  0  0  0  0
 24 17  1  0  0  0  0
 24 22  1  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25  8  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  2  0  0  0  0
 30 12  1  0  0  0  0
 30 21  1  0  0  0  0
 31 20  1  0  0  0  0
 31 25  1  0  0  0  0
M  END

HMDB0033804
     RDKit          3D
Cajanone
 57 60  0  0  0  0  0  0  0  0999 V2000
    7.1451   -0.4476   -2.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8534    0.3271   -0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    1.6858   -0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0922   -0.0709    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3643   -1.4027    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963   -1.1248    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -0.8710   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305   -0.5127    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051   -0.0263   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108   -0.7679   -1.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737   -1.0067   -1.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161   -0.4259   -1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4649   -0.7258   -1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5026   -0.1460   -0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2276    0.7982    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853    1.1126    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753    2.0630    1.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724    0.5192   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649    0.8289    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267    1.8933    0.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3119    1.4247    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5913    1.1075    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9212    0.0891   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0020    0.6953   -1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6173   -1.0360    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8277   -0.4463   -0.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318   -0.4434    1.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360   -0.1495    2.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209   -0.7051    2.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685   -1.0376    1.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1296   -1.2928    2.6742 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4400   -0.2149   -2.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1875   -0.1931   -2.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1415   -1.5404   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5808    1.6499   -1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3176    2.0961    0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9745    2.3291   -1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268    0.5799    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8909   -2.0450    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3169   -1.8431   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926   -0.9526   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    0.9366   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456   -1.8240   -1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803   -0.2550   -2.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6966   -1.4828   -2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2274    2.5648    2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1124    2.1523    1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4186    1.5375    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5410   -0.1475   -1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5250    1.3953   -1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7378    1.1624   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6667   -0.7873    0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5527   -1.9945    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1116   -1.1686    1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3791   -0.0246    2.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   -0.6214    3.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1129   -1.2148    3.7058 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  8 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 30  6  1  0
 19  9  1  0
 18 12  1  0
 26 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  7 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 13 45  1  0
 17 46  1  0
 21 47  1  0
 22 48  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
 28 55  1  0
 29 56  1  0
 31 57  1  0
M  END


  Mrv0541 05061307222D          

 31 34  0  0  0  0            999 V2000
   -5.0013   -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
    5.0993    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    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
    3.5724   -0.4125    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
   -1.4289    0.0000    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
    2.1434    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
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    2.8579    0.8250    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    0.0000    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
    0.7145   -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
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  5  2  0  0  0  0
 14  6  1  0  0  0  0
 14  9  2  0  0  0  0
 15  7  1  0  0  0  0
 16  9  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  2  0  0  0  0
 18 14  1  0  0  0  0
 19 10  1  0  0  0  0
 19 16  2  0  0  0  0
 20 11  2  0  0  0  0
 20 15  1  0  0  0  0
 21 11  1  0  0  0  0
 22 21  2  0  0  0  0
 23 15  2  0  0  0  0
 23 22  1  0  0  0  0
 24 17  1  0  0  0  0
 24 22  1  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25  8  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  2  0  0  0  0
 30 12  1  0  0  0  0
 30 21  1  0  0  0  0
 31 20  1  0  0  0  0
 31 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033804

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=CC(C2COC3=C(C2=O)C(O)=C2C=CC(C)(C)OC2=C3)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O6/c1-13(2)5-6-14-9-16(19(27)10-18(14)26)17-12-30-21-11-20-15(7-8-25(3,4)31-20)23(28)22(21)24(17)29/h5,7-11,17,26-28H,6,12H2,1-4H3

> <INCHI_KEY>
BAKSOIVZFARRJC-UHFFFAOYSA-N

> <FORMULA>
C25H26O6

> <MOLECULAR_WEIGHT>
422.4703

> <EXACT_MASS>
422.172938564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.06916659664836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[2,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-9-hydroxy-13,13-dimethyl-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1,3(8),9,11-tetraen-7-one

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
5.356848515333333

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.751773142872615

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.91222966482071

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9880763185586803

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
120.31269999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cajanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033804
     RDKit          3D
Cajanone
 57 60  0  0  0  0  0  0  0  0999 V2000
    7.1451   -0.4476   -2.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8534    0.3271   -0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    1.6858   -0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0922   -0.0709    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3643   -1.4027    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963   -1.1248    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -0.8710   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305   -0.5127    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051   -0.0263   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108   -0.7679   -1.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737   -1.0067   -1.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161   -0.4259   -1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4649   -0.7258   -1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5026   -0.1460   -0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2276    0.7982    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853    1.1126    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753    2.0630    1.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724    0.5192   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649    0.8289    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267    1.8933    0.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3119    1.4247    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5913    1.1075    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9212    0.0891   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0020    0.6953   -1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6173   -1.0360    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8277   -0.4463   -0.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318   -0.4434    1.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360   -0.1495    2.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209   -0.7051    2.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685   -1.0376    1.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1296   -1.2928    2.6742 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4400   -0.2149   -2.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1875   -0.1931   -2.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1415   -1.5404   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5808    1.6499   -1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3176    2.0961    0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9745    2.3291   -1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268    0.5799    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8909   -2.0450    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3169   -1.8431   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926   -0.9526   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    0.9366   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456   -1.8240   -1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803   -0.2550   -2.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6966   -1.4828   -2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2274    2.5648    2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1124    2.1523    1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4186    1.5375    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5410   -0.1475   -1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5250    1.3953   -1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7378    1.1624   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6667   -0.7873    0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5527   -1.9945    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1116   -1.1686    1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3791   -0.0246    2.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   -0.6214    3.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1129   -1.2148    3.7058 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  8 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 30  6  1  0
 19  9  1  0
 18 12  1  0
 26 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  7 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 13 45  1  0
 17 46  1  0
 21 47  1  0
 22 48  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
 28 55  1  0
 29 56  1  0
 31 57  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      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.519   1.273   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.529   2.987   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002   0.000   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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   25                                                            
CONECT    4   25                                                            
CONECT    5    6   13                                                       
CONECT    6    5   14                                                       
CONECT    7    8   15                                                       
CONECT    8    7   25                                                       
CONECT    9   14   16                                                       
CONECT   10   18   19                                                       
CONECT   11   20   21                                                       
CONECT   12   17   30                                                       
CONECT   13    1    2    5                                                  
CONECT   14    6    9   18                                                  
CONECT   15    7   20   23                                                  
CONECT   16    9   17   19                                                  
CONECT   17   12   16   24                                                  
CONECT   18   10   14   26                                                  
CONECT   19   10   16   27                                                  
CONECT   20   11   15   31                                                  
CONECT   21   11   22   30                                                  
CONECT   22   21   23   24                                                  
CONECT   23   15   22   28                                                  
CONECT   24   17   22   29                                                  
CONECT   25    3    4    8   31                                             
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28   23                                                            
CONECT   29   24                                                            
CONECT   30   12   21                                                       
CONECT   31   20   25                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0033804
HETATM    1  C1  UNL     1       7.145  -0.448  -2.156  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.853   0.327  -0.925  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.501   1.686  -0.845  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.092  -0.071   0.031  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.364  -1.403   0.006  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.996  -1.125   0.564  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.862  -0.871  -0.119  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.631  -0.513   0.508  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.605  -0.026  -0.378  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.311  -0.768  -1.625  1.00  0.00           C  
HETATM   11  O1  UNL     1      -1.074  -1.007  -1.744  1.00  0.00           O  
HETATM   12  C11 UNL     1      -2.116  -0.426  -1.056  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.465  -0.726  -1.289  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.503  -0.146  -0.606  1.00  0.00           C  
HETATM   15  C14 UNL     1      -4.228   0.798   0.376  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.885   1.113   0.620  1.00  0.00           C  
HETATM   17  O2  UNL     1      -2.575   2.063   1.599  1.00  0.00           O  
HETATM   18  C16 UNL     1      -1.872   0.519  -0.073  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.465   0.829   0.148  1.00  0.00           C  
HETATM   20  O3  UNL     1      -0.227   1.893   0.822  1.00  0.00           O  
HETATM   21  C18 UNL     1      -5.312   1.425   1.106  1.00  0.00           C  
HETATM   22  C19 UNL     1      -6.591   1.107   0.853  1.00  0.00           C  
HETATM   23  C20 UNL     1      -6.921   0.089  -0.191  1.00  0.00           C  
HETATM   24  C21 UNL     1      -8.002   0.695  -1.070  1.00  0.00           C  
HETATM   25  C22 UNL     1      -7.617  -1.036   0.581  1.00  0.00           C  
HETATM   26  O4  UNL     1      -5.828  -0.446  -0.847  1.00  0.00           O  
HETATM   27  C23 UNL     1       1.632  -0.443   1.865  1.00  0.00           C  
HETATM   28  O5  UNL     1       0.536  -0.149   2.588  1.00  0.00           O  
HETATM   29  C24 UNL     1       2.821  -0.705   2.602  1.00  0.00           C  
HETATM   30  C25 UNL     1       3.968  -1.038   1.952  1.00  0.00           C  
HETATM   31  O6  UNL     1       5.130  -1.293   2.674  1.00  0.00           O  
HETATM   32  H1  UNL     1       6.440  -0.215  -2.983  1.00  0.00           H  
HETATM   33  H2  UNL     1       8.188  -0.193  -2.506  1.00  0.00           H  
HETATM   34  H3  UNL     1       7.142  -1.540  -1.987  1.00  0.00           H  
HETATM   35  H4  UNL     1       8.581   1.650  -1.031  1.00  0.00           H  
HETATM   36  H5  UNL     1       7.318   2.096   0.140  1.00  0.00           H  
HETATM   37  H6  UNL     1       6.974   2.329  -1.606  1.00  0.00           H  
HETATM   38  H7  UNL     1       5.927   0.580   0.909  1.00  0.00           H  
HETATM   39  H8  UNL     1       5.891  -2.045   0.737  1.00  0.00           H  
HETATM   40  H9  UNL     1       5.317  -1.843  -0.984  1.00  0.00           H  
HETATM   41  H10 UNL     1       2.893  -0.953  -1.198  1.00  0.00           H  
HETATM   42  H11 UNL     1       1.226   0.937  -0.926  1.00  0.00           H  
HETATM   43  H12 UNL     1       0.746  -1.824  -1.601  1.00  0.00           H  
HETATM   44  H13 UNL     1       0.680  -0.255  -2.530  1.00  0.00           H  
HETATM   45  H14 UNL     1      -3.697  -1.483  -2.068  1.00  0.00           H  
HETATM   46  H15 UNL     1      -3.227   2.565   2.147  1.00  0.00           H  
HETATM   47  H16 UNL     1      -5.112   2.152   1.868  1.00  0.00           H  
HETATM   48  H17 UNL     1      -7.419   1.538   1.374  1.00  0.00           H  
HETATM   49  H18 UNL     1      -8.541  -0.147  -1.549  1.00  0.00           H  
HETATM   50  H19 UNL     1      -7.525   1.395  -1.751  1.00  0.00           H  
HETATM   51  H20 UNL     1      -8.738   1.162  -0.373  1.00  0.00           H  
HETATM   52  H21 UNL     1      -8.667  -0.787   0.768  1.00  0.00           H  
HETATM   53  H22 UNL     1      -7.553  -1.994   0.045  1.00  0.00           H  
HETATM   54  H23 UNL     1      -7.112  -1.169   1.581  1.00  0.00           H  
HETATM   55  H24 UNL     1      -0.379  -0.025   2.350  1.00  0.00           H  
HETATM   56  H25 UNL     1       2.769  -0.621   3.685  1.00  0.00           H  
HETATM   57  H26 UNL     1       5.113  -1.215   3.706  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4    4
CONECT    3   35   36   37
CONECT    4    5   38
CONECT    5    6   39   40
CONECT    6    7    7   30
CONECT    7    8   41
CONECT    8    9   27   27
CONECT    9   10   19   42
CONECT   10   11   43   44
CONECT   11   12
CONECT   12   13   13   18
CONECT   13   14   45
CONECT   14   15   15   26
CONECT   15   16   21
CONECT   16   17   18   18
CONECT   17   46
CONECT   18   19
CONECT   19   20   20
CONECT   21   22   22   47
CONECT   22   23   48
CONECT   23   24   25   26
CONECT   24   49   50   51
CONECT   25   52   53   54
CONECT   27   28   29
CONECT   28   55
CONECT   29   30   30   56
CONECT   30   31
CONECT   31   57
END

HMDB0033804
     RDKit          3D
Cajanone
 57 60  0  0  0  0  0  0  0  0999 V2000
    7.1451   -0.4476   -2.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8534    0.3271   -0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    1.6858   -0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0922   -0.0709    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3643   -1.4027    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963   -1.1248    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -0.8710   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305   -0.5127    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051   -0.0263   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108   -0.7679   -1.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737   -1.0067   -1.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161   -0.4259   -1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4649   -0.7258   -1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5026   -0.1460   -0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2276    0.7982    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853    1.1126    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753    2.0630    1.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724    0.5192   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649    0.8289    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267    1.8933    0.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3119    1.4247    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5913    1.1075    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9212    0.0891   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0020    0.6953   -1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6173   -1.0360    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8277   -0.4463   -0.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318   -0.4434    1.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360   -0.1495    2.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209   -0.7051    2.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685   -1.0376    1.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1296   -1.2928    2.6742 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4400   -0.2149   -2.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1875   -0.1931   -2.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1415   -1.5404   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5808    1.6499   -1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3176    2.0961    0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9745    2.3291   -1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268    0.5799    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8909   -2.0450    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3169   -1.8431   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926   -0.9526   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    0.9366   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456   -1.8240   -1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803   -0.2550   -2.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6966   -1.4828   -2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2274    2.5648    2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1124    2.1523    1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4186    1.5375    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5410   -0.1475   -1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5250    1.3953   -1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7378    1.1624   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6667   -0.7873    0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5527   -1.9945    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1116   -1.1686    1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3791   -0.0246    2.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   -0.6214    3.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1129   -1.2148    3.7058 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  8 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 30  6  1  0
 19  9  1  0
 18 12  1  0
 26 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  7 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 13 45  1  0
 17 46  1  0
 21 47  1  0
 22 48  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
 28 55  1  0
 29 56  1  0
 31 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-[2,4-Dihydroxy-5-(3-methyl-2-butenyl)phenyl]-7,8-dihydro-5-hydroxy-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one, 9ci	HMDB

Chemical Formula

C₂₅H₂₆O₆

Average Molecular Weight

422.4703

Monoisotopic Molecular Weight

422.172938564

IUPAC Name

6-[2,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-9-hydroxy-13,13-dimethyl-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1,3(8),9,11-tetraen-7-one

Traditional Name

cajanone

CAS Registry Number

63006-48-4

SMILES

CC(C)=CCC1=CC(C2COC3=C(C2=O)C(O)=C2C=CC(C)(C)OC2=C3)=C(O)C=C1O

InChI Identifier

InChI=1S/C25H26O6/c1-13(2)5-6-14-9-16(19(27)10-18(14)26)17-12-30-21-11-20-15(7-8-25(3,4)31-20)23(28)22(21)24(17)29/h5,7-11,17,26-28H,6,12H2,1-4H3

InChI Key

BAKSOIVZFARRJC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3'-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 3'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

3'-prenylated isoflavanones

Alternative Parents

Substituents

3'-prenylated isoflavanone
Isoflavanol
Hydroxyisoflavonoid
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Chromane
Benzopyran
1-benzopyran
Resorcinol
Aryl ketone
Aryl alkyl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavonoids (LMPK12050495 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033804)

Cellular substructure

Membrane (HMDB: HMDB0033804)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033804)

Source

Exogenous

Food

Food (HMDB: HMDB0033804)

Pulse

Pea

Pigeon pea (FooDB: FOOD00037)

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0033804)
Fabaceae (HMDB: HMDB0033804)

Process

Not Available

Role

Biological role

anti septic (HMDB: HMDB0033804)

Nutrient

Nutrient (HMDB: HMDB0033804)

Industrial application

Agriculture

Pesticide

Insecticide

pesticide (HMDB: HMDB0033804)

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	0.018 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	0.0051 g/L	ALOGPS
logP	4.09	ALOGPS
logP	5.36	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	8.91	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	120.31 m³·mol⁻¹	ChemAxon
Polarizability	45.07 Å³	ChemAxon
Number of Rings	4	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
DarkChem	[M+H]+	202.644	31661259
DarkChem	[M-H]-	202.201	31661259
DeepCCS	[M+H]+	199.105	30932474
DeepCCS	[M-H]-	196.747	30932474
DeepCCS	[M-2H]-	230.289	30932474
DeepCCS	[M+Na]+	205.471	30932474
AllCCS	[M+H]+	205.6	32859911
AllCCS	[M+H-H2O]+	202.9	32859911
AllCCS	[M+NH4]+	208.1	32859911
AllCCS	[M+Na]+	208.8	32859911
AllCCS	[M-H]-	203.6	32859911
AllCCS	[M+Na-2H]-	203.9	32859911
AllCCS	[M+HCOO]-	204.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cajanone	CC(C)=CCC1=CC(C2COC3=C(C2=O)C(O)=C2C=CC(C)(C)OC2=C3)=C(O)C=C1O	4690.9	Standard polar	33892256
Cajanone	CC(C)=CCC1=CC(C2COC3=C(C2=O)C(O)=C2C=CC(C)(C)OC2=C3)=C(O)C=C1O	3398.0	Standard non polar	33892256
Cajanone	CC(C)=CCC1=CC(C2COC3=C(C2=O)C(O)=C2C=CC(C)(C)OC2=C3)=C(O)C=C1O	3697.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cajanone,1TMS,isomer #1	CC(C)=CCC1=CC(C2COC3=CC4=C(C=CC(C)(C)O4)C(O[Si](C)(C)C)=C3C2=O)=C(O)C=C1O	3574.4	Semi standard non polar	33892256
Cajanone,1TMS,isomer #2	CC(C)=CCC1=CC(C2COC3=CC4=C(C=CC(C)(C)O4)C(O)=C3C2=O)=C(O[Si](C)(C)C)C=C1O	3493.5	Semi standard non polar	33892256
Cajanone,1TMS,isomer #3	CC(C)=CCC1=CC(C2COC3=CC4=C(C=CC(C)(C)O4)C(O)=C3C2=O)=C(O)C=C1O[Si](C)(C)C	3493.8	Semi standard non polar	33892256
Cajanone,2TMS,isomer #1	CC(C)=CCC1=CC(C2COC3=CC4=C(C=CC(C)(C)O4)C(O[Si](C)(C)C)=C3C2=O)=C(O[Si](C)(C)C)C=C1O	3403.6	Semi standard non polar	33892256
Cajanone,2TMS,isomer #2	CC(C)=CCC1=CC(C2COC3=CC4=C(C=CC(C)(C)O4)C(O[Si](C)(C)C)=C3C2=O)=C(O)C=C1O[Si](C)(C)C	3412.1	Semi standard non polar	33892256
Cajanone,2TMS,isomer #3	CC(C)=CCC1=CC(C2COC3=CC4=C(C=CC(C)(C)O4)C(O)=C3C2=O)=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	3374.2	Semi standard non polar	33892256
Cajanone,3TMS,isomer #1	CC(C)=CCC1=CC(C2COC3=CC4=C(C=CC(C)(C)O4)C(O[Si](C)(C)C)=C3C2=O)=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	3341.0	Semi standard non polar	33892256
Cajanone,1TBDMS,isomer #1	CC(C)=CCC1=CC(C2COC3=CC4=C(C=CC(C)(C)O4)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)=C(O)C=C1O	3825.4	Semi standard non polar	33892256
Cajanone,1TBDMS,isomer #2	CC(C)=CCC1=CC(C2COC3=CC4=C(C=CC(C)(C)O4)C(O)=C3C2=O)=C(O[Si](C)(C)C(C)(C)C)C=C1O	3754.5	Semi standard non polar	33892256
Cajanone,1TBDMS,isomer #3	CC(C)=CCC1=CC(C2COC3=CC4=C(C=CC(C)(C)O4)C(O)=C3C2=O)=C(O)C=C1O[Si](C)(C)C(C)(C)C	3749.0	Semi standard non polar	33892256
Cajanone,2TBDMS,isomer #1	CC(C)=CCC1=CC(C2COC3=CC4=C(C=CC(C)(C)O4)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)=C(O[Si](C)(C)C(C)(C)C)C=C1O	3892.5	Semi standard non polar	33892256
Cajanone,2TBDMS,isomer #2	CC(C)=CCC1=CC(C2COC3=CC4=C(C=CC(C)(C)O4)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)=C(O)C=C1O[Si](C)(C)C(C)(C)C	3893.7	Semi standard non polar	33892256
Cajanone,2TBDMS,isomer #3	CC(C)=CCC1=CC(C2COC3=CC4=C(C=CC(C)(C)O4)C(O)=C3C2=O)=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3847.7	Semi standard non polar	33892256
Cajanone,3TBDMS,isomer #1	CC(C)=CCC1=CC(C2COC3=CC4=C(C=CC(C)(C)O4)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3993.0	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 - Cajanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-3916600000-fe5f2f7240dcfae25e4e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cajanone GC-MS (3 TMS) - 70eV, Positive	splash10-00di-3008049000-7b6bf3e217a5b012a793	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cajanone 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 - Cajanone 10V, Positive-QTOF	splash10-00di-1044900000-6481f1f77f63a0e5cf17	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cajanone 20V, Positive-QTOF	splash10-014i-4649400000-1eda4c25dd9b7698e61c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cajanone 40V, Positive-QTOF	splash10-014i-7951100000-db4ac68ea859ed82bf18	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cajanone 10V, Negative-QTOF	splash10-00di-0010900000-2d80a15a7ab77b26bddb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cajanone 20V, Negative-QTOF	splash10-006t-0491400000-083957b1a299221b0085	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cajanone 40V, Negative-QTOF	splash10-004i-0911000000-a582fdeaeebdf924a136	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cajanone 10V, Negative-QTOF	splash10-00di-0000900000-1a0e5664f3fc8624ecf1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cajanone 20V, Negative-QTOF	splash10-00dj-0263900000-0a1c67a347fcb5862334	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cajanone 40V, Negative-QTOF	splash10-004j-0392000000-cb7ebb6eb9e12ad63e8d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cajanone 10V, Positive-QTOF	splash10-00xr-0015900000-6ebd4b8b637e7f72506a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cajanone 20V, Positive-QTOF	splash10-01ba-0049400000-dc08aaf893731fb22813	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cajanone 40V, Positive-QTOF	splash10-066r-0895100000-4f009519015b1cdffcb9	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011967

KNApSAcK ID

C00009560

Chemspider ID

288223

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

325518

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1838501

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 Cajanone (HMDB0033804)

MOL for HMDB0033804 (Cajanone)

3D MOL for HMDB0033804 (Cajanone)

3D SDF for HMDB0033804 (Cajanone)

3D-SDF for HMDB0033804 (Cajanone)

PDB for HMDB0033804 (Cajanone)

3D PDB for HMDB0033804 (Cajanone)

SMILES for HMDB0033804 (Cajanone)

INCHI for HMDB0033804 (Cajanone)

Structure for HMDB0033804 (Cajanone)

3D Structure for HMDB0033804 (Cajanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra