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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 23:44:00 UTC

Update Date

2021-09-23 23:44:00 UTC

HMDB ID

HMDB0303158

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-(gamma,gamma-Dimethylallyl)-phaseollidin

Description

4-(gamma,gamma-dimethylallyl)-phaseollidin, also known as 4-prenylphaseollidin, is a member of the class of compounds known as pterocarpans. Pterocarpans are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. 4-(gamma,gamma-dimethylallyl)-phaseollidin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 4-(gamma,gamma-dimethylallyl)-phaseollidin can be found in lima bean, which makes 4-(gamma,gamma-dimethylallyl)-phaseollidin a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241212542D          

 31 34  0  0  0  0            999 V2000
   -4.2723    2.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9868    2.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9868    3.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723    3.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579    3.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579    2.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434    3.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289    3.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    3.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579    1.8110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7013    3.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723    4.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579    5.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579    5.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434    6.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723    6.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    2.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    1.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000    2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145    2.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145    1.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000    0.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000    0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145   -0.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145   -1.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289   -1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289    0.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289    2.6361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8434    2.2235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8434    1.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
 30  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 29  1  0  0  0  0
 29  9  1  6  0  0  0
 30 10  1  6  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 29 17  1  0  0  0  0
 30 31  1  0  0  0  0
 31 18  1  0  0  0  0
 29 30  1  0  0  0  0
 18 17  2  0  0  0  0
M  END

HMDB0303158
     RDKit          3D
4-(gamma,gamma-Dimethylallyl)-phaseollidin
 57 60  0  0  0  0  0  0  0  0999 V2000
   -6.4197    2.5077    1.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4075    1.4940    1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3934    1.3783   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6967    0.8668    1.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6482   -0.1530    1.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012   -0.5815    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259   -1.4435   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3291   -1.9046    0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7664   -1.8607   -1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882   -1.4104   -2.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7446   -0.5480   -1.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1053   -0.1422   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787    0.7004    0.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365    0.7205   -0.4517 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1484    0.1523    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811    0.2327    1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137   -0.2988    2.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4604   -0.9274    1.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   -1.4704    1.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -1.0309    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461   -1.7178   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632   -0.9818   -1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9013    0.2001   -0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2642    1.2552   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791    0.5865   -1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051   -0.4834   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657   -0.5612   -1.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5252   -0.8754   -2.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375    0.0901   -1.7386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2825    3.4665    1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4327    2.1389    1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3729    2.5954    2.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3782    1.3508   -0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0568    0.5664   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8396    2.3214   -0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9021    1.1400    2.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331    0.2972    2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9906   -1.0145    2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5704   -1.5904    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4350   -2.5337   -2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2878   -1.7162   -3.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850    1.8285   -0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286    0.7305    2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6308   -0.1981    3.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3150   -1.9339    1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297   -1.8950   -1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782   -2.7412   -0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786   -1.5828   -1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    1.0660    1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1838    1.3600   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7532    2.2639   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8683    1.0924   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0765    1.2751   -2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8396   -0.3202   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354   -1.9038   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682   -0.7890   -3.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076    0.9325   -2.4669 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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 20 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 12  6  1  0
 29 14  1  0
 29 11  1  0
 26 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 14 42  1  6
 16 43  1  0
 17 44  1  0
 19 45  1  0
 21 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
 28 56  1  0
 29 57  1  6
M  END


  Mrv0541 02241212542D          

 31 34  0  0  0  0            999 V2000
   -4.2723    2.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9868    2.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9868    3.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723    3.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579    3.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579    2.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434    3.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289    3.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    3.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579    1.8110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7013    3.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723    4.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579    5.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579    5.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434    6.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723    6.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    2.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    1.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000    2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145    2.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145    1.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000    0.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000    0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145   -0.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145   -1.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289   -1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289    0.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289    2.6361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8434    2.2235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8434    1.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
 30  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 29  1  0  0  0  0
 29  9  1  6  0  0  0
 30 10  1  6  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 29 17  1  0  0  0  0
 30 31  1  0  0  0  0
 31 18  1  0  0  0  0
 29 30  1  0  0  0  0
 18 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303158

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12COC3=C(CC=C(C)C)C(O)=CC=C3[C@]1([H])OC1=C2C=CC(O)=C1CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O4/c1-14(2)5-7-17-21(26)12-10-19-23(17)28-13-20-16-9-11-22(27)18(8-6-15(3)4)24(16)29-25(19)20/h5-6,9-12,20,25-27H,7-8,13H2,1-4H3/t20-,25-/m0/s1

> <INCHI_KEY>
HOGHBEDTLGAJAS-CPJSRVTESA-N

> <FORMULA>
C25H28O4

> <MOLECULAR_WEIGHT>
392.4874

> <EXACT_MASS>
392.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.683735859053606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,10R)-6,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,4,6,11(16),12,14-hexaene-5,14-diol

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
5.820463339000002

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.598031412817402

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.985475419290314

> <JCHEM_PKA_STRONGEST_BASIC>
-4.597682998266057

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
117.0644

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,10R)-6,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,4,6,11(16),12,14-hexaene-5,14-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303158
     RDKit          3D
4-(gamma,gamma-Dimethylallyl)-phaseollidin
 57 60  0  0  0  0  0  0  0  0999 V2000
   -6.4197    2.5077    1.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4075    1.4940    1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3934    1.3783   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6967    0.8668    1.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6482   -0.1530    1.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012   -0.5815    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259   -1.4435   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3291   -1.9046    0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7664   -1.8607   -1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882   -1.4104   -2.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7446   -0.5480   -1.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1053   -0.1422   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787    0.7004    0.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365    0.7205   -0.4517 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1484    0.1523    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811    0.2327    1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137   -0.2988    2.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4604   -0.9274    1.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   -1.4704    1.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -1.0309    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461   -1.7178   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632   -0.9818   -1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9013    0.2001   -0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2642    1.2552   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791    0.5865   -1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051   -0.4834   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657   -0.5612   -1.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5252   -0.8754   -2.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375    0.0901   -1.7386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2825    3.4665    1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4327    2.1389    1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3729    2.5954    2.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3782    1.3508   -0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0568    0.5664   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8396    2.3214   -0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9021    1.1400    2.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331    0.2972    2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9906   -1.0145    2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5704   -1.5904    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4350   -2.5337   -2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2878   -1.7162   -3.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850    1.8285   -0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286    0.7305    2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6308   -0.1981    3.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3150   -1.9339    1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297   -1.8950   -1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782   -2.7412   -0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786   -1.5828   -1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    1.0660    1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1838    1.3600   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7532    2.2639   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8683    1.0924   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0765    1.2751   -2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8396   -0.3202   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354   -1.9038   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682   -0.7890   -3.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076    0.9325   -2.4669 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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 20 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 12  6  1  0
 29 14  1  0
 29 11  1  0
 26 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 14 42  1  6
 16 43  1  0
 17 44  1  0
 19 45  1  0
 21 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
 28 56  1  0
 29 57  1  6
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.975   4.151   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.309   4.921   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.309   6.461   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.975   7.231   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.641   6.461   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.641   4.921   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.308   7.231   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.974   6.461   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0      -2.640   5.691   0.000  0.00  0.00           H+0
HETATM   10  H   UNK     0      -6.641   3.381   0.000  0.00  0.00           H+0
HETATM   11  O   UNK     0     -10.642   7.231   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -7.975   8.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.641   9.541   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.641  11.081   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.308  11.851   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.975  11.851   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.640   4.151   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.640   2.611   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.307   4.921   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.027   4.151   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.027   2.611   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.307   1.841   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.307   0.301   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.027  -0.469   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.027  -2.009   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.307  -2.779   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.361  -2.779   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.361   1.841   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.974   4.921   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.308   4.151   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.308   2.611   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6    7                                                  
CONECT    6    1   30    5                                                  
CONECT    7    5    8                                                       
CONECT    8    7   29                                                       
CONECT    9   29                                                            
CONECT   10   30                                                            
CONECT   11    3                                                            
CONECT   12    4   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   19   29   18                                                  
CONECT   18   22   31   17                                                  
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   18   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   21                                                            
CONECT   29    8    9   17   30                                             
CONECT   30    6   10   31   29                                             
CONECT   31   30   18                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0303158
HETATM    1  C1  UNL     1      -6.420   2.508   1.574  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.408   1.494   1.045  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.393   1.378  -0.425  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.697   0.867   1.911  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.648  -0.153   1.810  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.301  -0.582   0.453  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.126  -1.443  -0.249  1.00  0.00           C  
HETATM    8  O1  UNL     1      -5.329  -1.905   0.315  1.00  0.00           O  
HETATM    9  C8  UNL     1      -3.766  -1.861  -1.524  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.588  -1.410  -2.078  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.745  -0.548  -1.399  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.105  -0.142  -0.146  1.00  0.00           C  
HETATM   13  O2  UNL     1      -1.179   0.700   0.388  1.00  0.00           O  
HETATM   14  C12 UNL     1      -0.037   0.720  -0.452  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.148   0.152   0.180  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.381   0.233   1.556  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.514  -0.299   2.128  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.460  -0.927   1.383  1.00  0.00           C  
HETATM   19  O3  UNL     1       4.608  -1.470   1.930  1.00  0.00           O  
HETATM   20  C17 UNL     1       3.269  -1.031   0.004  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.246  -1.718  -0.852  1.00  0.00           C  
HETATM   22  C19 UNL     1       5.463  -0.982  -1.159  1.00  0.00           C  
HETATM   23  C20 UNL     1       5.901   0.200  -0.855  1.00  0.00           C  
HETATM   24  C21 UNL     1       5.264   1.255  -0.045  1.00  0.00           C  
HETATM   25  C22 UNL     1       7.279   0.586  -1.399  1.00  0.00           C  
HETATM   26  C23 UNL     1       2.105  -0.483  -0.573  1.00  0.00           C  
HETATM   27  O4  UNL     1       1.866  -0.561  -1.946  1.00  0.00           O  
HETATM   28  C24 UNL     1       0.525  -0.875  -2.333  1.00  0.00           C  
HETATM   29  C25 UNL     1      -0.437   0.090  -1.739  1.00  0.00           C  
HETATM   30  H1  UNL     1      -6.283   3.467   1.050  1.00  0.00           H  
HETATM   31  H2  UNL     1      -7.433   2.139   1.288  1.00  0.00           H  
HETATM   32  H3  UNL     1      -6.373   2.595   2.658  1.00  0.00           H  
HETATM   33  H4  UNL     1      -4.378   1.351  -0.857  1.00  0.00           H  
HETATM   34  H5  UNL     1      -6.057   0.566  -0.796  1.00  0.00           H  
HETATM   35  H6  UNL     1      -5.840   2.321  -0.896  1.00  0.00           H  
HETATM   36  H7  UNL     1      -4.902   1.140   2.995  1.00  0.00           H  
HETATM   37  H8  UNL     1      -2.733   0.297   2.285  1.00  0.00           H  
HETATM   38  H9  UNL     1      -3.991  -1.015   2.446  1.00  0.00           H  
HETATM   39  H10 UNL     1      -5.570  -1.590   1.240  1.00  0.00           H  
HETATM   40  H11 UNL     1      -4.435  -2.534  -2.041  1.00  0.00           H  
HETATM   41  H12 UNL     1      -2.288  -1.716  -3.056  1.00  0.00           H  
HETATM   42  H13 UNL     1       0.185   1.828  -0.577  1.00  0.00           H  
HETATM   43  H14 UNL     1       0.629   0.731   2.134  1.00  0.00           H  
HETATM   44  H15 UNL     1       2.631  -0.198   3.220  1.00  0.00           H  
HETATM   45  H16 UNL     1       5.315  -1.934   1.411  1.00  0.00           H  
HETATM   46  H17 UNL     1       3.730  -1.895  -1.853  1.00  0.00           H  
HETATM   47  H18 UNL     1       4.478  -2.741  -0.419  1.00  0.00           H  
HETATM   48  H19 UNL     1       6.179  -1.583  -1.805  1.00  0.00           H  
HETATM   49  H20 UNL     1       5.467   1.066   1.047  1.00  0.00           H  
HETATM   50  H21 UNL     1       4.184   1.360  -0.157  1.00  0.00           H  
HETATM   51  H22 UNL     1       5.753   2.264  -0.269  1.00  0.00           H  
HETATM   52  H23 UNL     1       7.868   1.092  -0.609  1.00  0.00           H  
HETATM   53  H24 UNL     1       7.076   1.275  -2.223  1.00  0.00           H  
HETATM   54  H25 UNL     1       7.840  -0.320  -1.694  1.00  0.00           H  
HETATM   55  H26 UNL     1       0.235  -1.904  -2.060  1.00  0.00           H  
HETATM   56  H27 UNL     1       0.468  -0.789  -3.454  1.00  0.00           H  
HETATM   57  H28 UNL     1      -0.608   0.932  -2.467  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4    4
CONECT    3   33   34   35
CONECT    4    5   36
CONECT    5    6   37   38
CONECT    6    7    7   12
CONECT    7    8    9
CONECT    8   39
CONECT    9   10   10   40
CONECT   10   11   41
CONECT   11   12   12   29
CONECT   12   13
CONECT   13   14
CONECT   14   15   29   42
CONECT   15   16   16   26
CONECT   16   17   43
CONECT   17   18   18   44
CONECT   18   19   20
CONECT   19   45
CONECT   20   21   26   26
CONECT   21   22   46   47
CONECT   22   23   23   48
CONECT   23   24   25
CONECT   24   49   50   51
CONECT   25   52   53   54
CONECT   26   27
CONECT   27   28
CONECT   28   29   55   56
CONECT   29   57
END

HMDB0303158
     RDKit          3D
4-(gamma,gamma-Dimethylallyl)-phaseollidin
 57 60  0  0  0  0  0  0  0  0999 V2000
   -6.4197    2.5077    1.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4075    1.4940    1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3934    1.3783   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6967    0.8668    1.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6482   -0.1530    1.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012   -0.5815    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259   -1.4435   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3291   -1.9046    0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7664   -1.8607   -1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882   -1.4104   -2.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7446   -0.5480   -1.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1053   -0.1422   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787    0.7004    0.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365    0.7205   -0.4517 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1484    0.1523    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811    0.2327    1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137   -0.2988    2.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4604   -0.9274    1.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   -1.4704    1.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -1.0309    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461   -1.7178   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632   -0.9818   -1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9013    0.2001   -0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2642    1.2552   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791    0.5865   -1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051   -0.4834   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657   -0.5612   -1.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5252   -0.8754   -2.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375    0.0901   -1.7386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2825    3.4665    1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4327    2.1389    1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3729    2.5954    2.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3782    1.3508   -0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0568    0.5664   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8396    2.3214   -0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9021    1.1400    2.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331    0.2972    2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9906   -1.0145    2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5704   -1.5904    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4350   -2.5337   -2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2878   -1.7162   -3.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850    1.8285   -0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286    0.7305    2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6308   -0.1981    3.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3150   -1.9339    1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297   -1.8950   -1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782   -2.7412   -0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786   -1.5828   -1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    1.0660    1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1838    1.3600   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7532    2.2639   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8683    1.0924   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0765    1.2751   -2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8396   -0.3202   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354   -1.9038   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682   -0.7890   -3.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076    0.9325   -2.4669 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
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(6AR,11ar-cis)-6a,11a-dihydro-4,10-bis(3-methyl-2-butenyl)-6H-benzofuro(3,2-c)(1)benzopyran-3,9-diol	ChEBI
4-Prenylphaseollidin	ChEBI
4-(g,g-Dimethylallyl)-phaseollidin	Generator
4-(Γ,γ-dimethylallyl)-phaseollidin	Generator

Chemical Formula

C₂₅H₂₈O₄

Average Molecular Weight

392.4874

Monoisotopic Molecular Weight

392.198759384

IUPAC Name

(1R,10R)-6,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,4,6,11(16),12,14-hexaene-5,14-diol

Traditional Name

(1R,10R)-6,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,4,6,11(16),12,14-hexaene-5,14-diol

CAS Registry Number

Not Available

SMILES

[H][C@@]12COC3=C(CC=C(C)C)C(O)=CC=C3[C@]1([H])OC1=C2C=CC(O)=C1CC=C(C)C

InChI Identifier

InChI=1S/C25H28O4/c1-14(2)5-7-17-21(26)12-10-19-23(17)28-13-20-16-9-11-22(27)18(8-6-15(3)4)24(16)29-25(19)20/h5-6,9-12,20,25-27H,7-8,13H2,1-4H3/t20-,25-/m0/s1

InChI Key

HOGHBEDTLGAJAS-CPJSRVTESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Furanoisoflavonoids

Direct Parent

Pterocarpans

Alternative Parents

Substituents

Isoflavanol
Pterocarpan
Isoflavan
Chromane
Benzopyran
1-benzopyran
Benzofuran
Coumaran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Ether
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

phenols (CHEBI:65862 )
pterocarpans (CHEBI:65862 )

Ontology

Not Available

Lima bean (FooDB: FOOD00133)

Process

Not Available

Role

Industrial application

Agriculture

Pesticide

Insecticide

pesticide (HMDB: HMDB0303158)

Biological role

phytoalexin (HMDB: HMDB0303158)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.24	ALOGPS
logP	5.82	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	8.99	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	117.06 m³·mol⁻¹	ChemAxon
Polarizability	43.68 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
AllCCS	[M+H]+	200.6	32859911
AllCCS	[M+H-H2O]+	197.83	32859911
AllCCS	[M+Na]+	203.893	32859911
AllCCS	[M+NH4]+	203.159	32859911
AllCCS	[M-H]-	197.037	32859911
AllCCS	[M+Na-2H]-	196.911	32859911
AllCCS	[M+HCOO]-	196.944	32859911
DeepCCS	[M-2H]-	227.118	30932474
DeepCCS	[M+Na]+	203.286	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(gamma,gamma-Dimethylallyl)-phaseollidin 10V, Positive-QTOF	splash10-002f-0609000000-7f6eafcd3573353ef49d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(gamma,gamma-Dimethylallyl)-phaseollidin 20V, Positive-QTOF	splash10-004r-2629000000-98dd261731516b0f2592	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(gamma,gamma-Dimethylallyl)-phaseollidin 40V, Positive-QTOF	splash10-07vi-5910000000-4ba38f879f50af3d25ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(gamma,gamma-Dimethylallyl)-phaseollidin 10V, Negative-QTOF	splash10-0006-0009000000-3fb281e63bf5492ae991	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(gamma,gamma-Dimethylallyl)-phaseollidin 20V, Negative-QTOF	splash10-0006-0029000000-48e4c09ac77b7e4de95e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(gamma,gamma-Dimethylallyl)-phaseollidin 40V, Negative-QTOF	splash10-0kvn-1963000000-d7f643af91d736e8c748	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(gamma,gamma-Dimethylallyl)-phaseollidin 10V, Positive-QTOF	splash10-0016-0039000000-3c32789b9567d481bf51	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(gamma,gamma-Dimethylallyl)-phaseollidin 20V, Positive-QTOF	splash10-00nr-0096000000-19af337f8f533e3a9b5d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(gamma,gamma-Dimethylallyl)-phaseollidin 40V, Positive-QTOF	splash10-00or-2595000000-0333e8b9250587d11d09	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(gamma,gamma-Dimethylallyl)-phaseollidin 10V, Negative-QTOF	splash10-0006-0009000000-fc8307e58aa68e585da3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(gamma,gamma-Dimethylallyl)-phaseollidin 20V, Negative-QTOF	splash10-0006-0009000000-8582e15307abd8d12928	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(gamma,gamma-Dimethylallyl)-phaseollidin 40V, Negative-QTOF	splash10-002r-0339000000-220bba4e20a04cb1b171	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB008012

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21141346

PDB ID

Not Available

ChEBI ID

65862

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 4-(gamma,gamma-Dimethylallyl)-phaseollidin (HMDB0303158)

MOL for HMDB0303158 (4-(gamma,gamma-Dimethylallyl)-phaseollidin)

3D MOL for HMDB0303158 (4-(gamma,gamma-Dimethylallyl)-phaseollidin)

3D SDF for HMDB0303158 (4-(gamma,gamma-Dimethylallyl)-phaseollidin)

3D-SDF for HMDB0303158 (4-(gamma,gamma-Dimethylallyl)-phaseollidin)

PDB for HMDB0303158 (4-(gamma,gamma-Dimethylallyl)-phaseollidin)

3D PDB for HMDB0303158 (4-(gamma,gamma-Dimethylallyl)-phaseollidin)

SMILES for HMDB0303158 (4-(gamma,gamma-Dimethylallyl)-phaseollidin)

INCHI for HMDB0303158 (4-(gamma,gamma-Dimethylallyl)-phaseollidin)

Structure for HMDB0303158 (4-(gamma,gamma-Dimethylallyl)-phaseollidin)

3D Structure for HMDB0303158 (4-(gamma,gamma-Dimethylallyl)-phaseollidin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra