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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:24:39 UTC

Update Date

2022-03-07 02:55:38 UTC

HMDB ID

HMDB0038127

Secondary Accession Numbers

HMDB38127

Metabolite Identification

Common Name

Lupinisoflavone A

Description

Lupinisoflavone A belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position. Thus, lupinisoflavone a is considered to be a flavonoid. Lupinisoflavone A has been detected, but not quantified in, a few different foods, such as pigeon peas (Cajanus cajan), pulses, and white lupines (Lupinus albus). This could make lupinisoflavone a a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Lupinisoflavone A.

Structure

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


  Mrv0541 05061310142D          

 26 29  0  0  0  0            999 V2000
    5.3649    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649   -0.3020    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
   -0.7145   -1.2375    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
    3.6425   -0.2549    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
    4.9524    0.4125    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   -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
    0.0000    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
    4.1274    0.4125    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
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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
    3.6425    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  4  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
 14 11  2  0  0  0  0
 15  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16  7  2  0  0  0  0
 16 12  1  0  0  0  0
 17  7  1  0  0  0  0
 18 17  2  0  0  0  0
 19 12  2  0  0  0  0
 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 20 18  1  0  0  0  0
 21 10  1  0  0  0  0
 22 14  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  2  0  0  0  0
 25  8  1  0  0  0  0
 25 17  1  0  0  0  0
 26 15  1  0  0  0  0
 26 16  1  0  0  0  0
M  END

HMDB0038127
     RDKit          3D
Lupinisoflavone A
 42 45  0  0  0  0  0  0  0  0999 V2000
    6.2447    0.2155    1.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7974   -0.2688    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6770   -0.3108   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132   -0.7785    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272   -0.0038   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484   -0.0573    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351   -0.3307    1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817   -0.4397    2.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410   -0.2620    1.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1504   -0.3521    2.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530   -0.2030    1.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429    0.0764    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8669    0.2495   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535    1.2925   -1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3926    1.4907   -1.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4143    0.6008   -1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6814    0.7528   -1.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1422   -0.4603   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8969   -0.6439    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6898   -1.7222    0.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714    0.1842   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479    0.4387   -1.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242    0.0197    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197    0.1288   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    0.4021   -1.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -0.4630    1.8158 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2482    0.5836    1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087    0.2449    2.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644   -0.3593   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2500    0.6387   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3592   -1.1748   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507   -1.8664    0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9524    1.0563   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045   -0.4454   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2582   -0.6561    3.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2528   -0.2918    2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3755    2.0256   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6023    2.3196   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3486    1.3062   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9779   -1.1412   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4441   -2.3457    1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925    0.5503   -2.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  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
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 12 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
  7 26  1  0
 26  4  1  0
 24  6  1  0
 23  9  1  0
 19 13  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  8 35  1  0
 11 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 25 42  1  0
M  END


  Mrv0541 05061310142D          

 26 29  0  0  0  0            999 V2000
    5.3649    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649   -0.3020    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
   -0.7145   -1.2375    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
    3.6425   -0.2549    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
    4.9524    0.4125    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   -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
    0.0000    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
    4.1274    0.4125    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
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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
    3.6425    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  4  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
 14 11  2  0  0  0  0
 15  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16  7  2  0  0  0  0
 16 12  1  0  0  0  0
 17  7  1  0  0  0  0
 18 17  2  0  0  0  0
 19 12  2  0  0  0  0
 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 20 18  1  0  0  0  0
 21 10  1  0  0  0  0
 22 14  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  2  0  0  0  0
 25  8  1  0  0  0  0
 25 17  1  0  0  0  0
 26 15  1  0  0  0  0
 26 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038127

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C1CC2=C(O)C3=C(OC=C(C3=O)C3=C(O)C=C(O)C=C3)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C20H16O6/c1-9(2)15-6-12-16(26-15)7-17-18(19(12)23)20(24)13(8-25-17)11-4-3-10(21)5-14(11)22/h3-5,7-8,15,21-23H,1,6H2,2H3

> <INCHI_KEY>
DOGAHANJPKBCGB-UHFFFAOYSA-N

> <FORMULA>
C20H16O6

> <MOLECULAR_WEIGHT>
352.3374

> <EXACT_MASS>
352.094688244

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.33767552118235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2,4-dihydroxyphenyl)-4-hydroxy-2-(prop-1-en-2-yl)-2H,3H,5H-furo[3,2-g]chromen-5-one

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.9934677953333333

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.89142295720165

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.291191166646634

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7771374501132176

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
94.57059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lupinisoflavone A

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038127
     RDKit          3D
Lupinisoflavone A
 42 45  0  0  0  0  0  0  0  0999 V2000
    6.2447    0.2155    1.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7974   -0.2688    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6770   -0.3108   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132   -0.7785    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272   -0.0038   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484   -0.0573    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351   -0.3307    1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817   -0.4397    2.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410   -0.2620    1.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1504   -0.3521    2.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530   -0.2030    1.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429    0.0764    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8669    0.2495   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535    1.2925   -1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3926    1.4907   -1.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4143    0.6008   -1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6814    0.7528   -1.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1422   -0.4603   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8969   -0.6439    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6898   -1.7222    0.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714    0.1842   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479    0.4387   -1.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242    0.0197    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197    0.1288   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    0.4021   -1.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -0.4630    1.8158 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2482    0.5836    1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087    0.2449    2.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644   -0.3593   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2500    0.6387   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3592   -1.1748   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507   -1.8664    0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9524    1.0563   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045   -0.4454   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2582   -0.6561    3.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2528   -0.2918    2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3755    2.0256   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6023    2.3196   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3486    1.3062   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9779   -1.1412   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4441   -2.3457    1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925    0.5503   -2.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  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
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 12 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
  7 26  1  0
 26  4  1  0
 24  6  1  0
 23  9  1  0
 19 13  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  8 35  1  0
 11 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 25 42  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      10.014   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.014  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.799  -0.476   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.244   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.704   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.799   2.016   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3    4   10                                                       
CONECT    4    3   11                                                       
CONECT    5   10   14                                                       
CONECT    6   12   15                                                       
CONECT    7   16   17                                                       
CONECT    8   13   25                                                       
CONECT    9    1    2   15                                                  
CONECT   10    3    5   21                                                  
CONECT   11    4   13   14                                                  
CONECT   12    6   16   19                                                  
CONECT   13    8   11   20                                                  
CONECT   14    5   11   22                                                  
CONECT   15    6    9   26                                                  
CONECT   16    7   12   26                                                  
CONECT   17    7   18   25                                                  
CONECT   18   17   19   20                                                  
CONECT   19   12   18   23                                                  
CONECT   20   13   18   24                                                  
CONECT   21   10                                                            
CONECT   22   14                                                            
CONECT   23   19                                                            
CONECT   24   20                                                            
CONECT   25    8   17                                                       
CONECT   26   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0038127
HETATM    1  C1  UNL     1       6.245   0.216   1.855  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.797  -0.269   0.716  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.677  -0.311  -0.489  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.413  -0.779   0.611  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.627  -0.004  -0.430  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.248  -0.057   0.115  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.335  -0.331   1.440  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.182  -0.440   2.206  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.041  -0.262   1.578  1.00  0.00           C  
HETATM   10  O1  UNL     1      -1.150  -0.352   2.243  1.00  0.00           O  
HETATM   11  C10 UNL     1      -2.353  -0.203   1.748  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.543   0.076   0.412  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.867   0.250  -0.172  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.153   1.293  -1.017  1.00  0.00           C  
HETATM   15  C14 UNL     1      -5.393   1.491  -1.588  1.00  0.00           C  
HETATM   16  C15 UNL     1      -6.414   0.601  -1.306  1.00  0.00           C  
HETATM   17  O2  UNL     1      -7.681   0.753  -1.853  1.00  0.00           O  
HETATM   18  C16 UNL     1      -6.142  -0.460  -0.452  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.897  -0.644   0.110  1.00  0.00           C  
HETATM   20  O3  UNL     1      -4.690  -1.722   0.953  1.00  0.00           O  
HETATM   21  C18 UNL     1      -1.371   0.184  -0.350  1.00  0.00           C  
HETATM   22  O4  UNL     1      -1.548   0.439  -1.566  1.00  0.00           O  
HETATM   23  C19 UNL     1      -0.124   0.020   0.211  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.020   0.129  -0.553  1.00  0.00           C  
HETATM   25  O5  UNL     1       1.041   0.402  -1.898  1.00  0.00           O  
HETATM   26  O6  UNL     1       3.695  -0.463   1.816  1.00  0.00           O  
HETATM   27  H1  UNL     1       7.248   0.584   1.923  1.00  0.00           H  
HETATM   28  H2  UNL     1       5.609   0.245   2.718  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.064  -0.359  -1.418  1.00  0.00           H  
HETATM   30  H4  UNL     1       7.250   0.639  -0.559  1.00  0.00           H  
HETATM   31  H5  UNL     1       7.359  -1.175  -0.502  1.00  0.00           H  
HETATM   32  H6  UNL     1       4.351  -1.866   0.384  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.952   1.056  -0.390  1.00  0.00           H  
HETATM   34  H8  UNL     1       3.704  -0.445  -1.440  1.00  0.00           H  
HETATM   35  H9  UNL     1       1.258  -0.656   3.247  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.253  -0.292   2.364  1.00  0.00           H  
HETATM   37  H11 UNL     1      -3.376   2.026  -1.270  1.00  0.00           H  
HETATM   38  H12 UNL     1      -5.602   2.320  -2.254  1.00  0.00           H  
HETATM   39  H13 UNL     1      -8.349   1.306  -1.332  1.00  0.00           H  
HETATM   40  H14 UNL     1      -6.978  -1.141  -0.256  1.00  0.00           H  
HETATM   41  H15 UNL     1      -5.444  -2.346   1.140  1.00  0.00           H  
HETATM   42  H16 UNL     1       0.292   0.550  -2.478  1.00  0.00           H  
CONECT    1    2    2   27   28
CONECT    2    3    4
CONECT    3   29   30   31
CONECT    4    5   26   32
CONECT    5    6   33   34
CONECT    6    7    7   24
CONECT    7    8   26
CONECT    8    9    9   35
CONECT    9   10   23
CONECT   10   11
CONECT   11   12   12   36
CONECT   12   13   21
CONECT   13   14   14   19
CONECT   14   15   37
CONECT   15   16   16   38
CONECT   16   17   18
CONECT   17   39
CONECT   18   19   19   40
CONECT   19   20
CONECT   20   41
CONECT   21   22   22   23
CONECT   23   24   24
CONECT   24   25
CONECT   25   42
END

HMDB0038127
     RDKit          3D
Lupinisoflavone A
 42 45  0  0  0  0  0  0  0  0999 V2000
    6.2447    0.2155    1.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7974   -0.2688    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6770   -0.3108   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132   -0.7785    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272   -0.0038   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484   -0.0573    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351   -0.3307    1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817   -0.4397    2.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410   -0.2620    1.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1504   -0.3521    2.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530   -0.2030    1.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429    0.0764    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8669    0.2495   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535    1.2925   -1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3926    1.4907   -1.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4143    0.6008   -1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6814    0.7528   -1.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1422   -0.4603   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8969   -0.6439    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6898   -1.7222    0.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714    0.1842   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479    0.4387   -1.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242    0.0197    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197    0.1288   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    0.4021   -1.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -0.4630    1.8158 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2482    0.5836    1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087    0.2449    2.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644   -0.3593   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2500    0.6387   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3592   -1.1748   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507   -1.8664    0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9524    1.0563   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045   -0.4454   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2582   -0.6561    3.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2528   -0.2918    2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3755    2.0256   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6023    2.3196   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3486    1.3062   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9779   -1.1412   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4441   -2.3457    1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925    0.5503   -2.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  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
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 12 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
  7 26  1  0
 26  4  1  0
 24  6  1  0
 23  9  1  0
 19 13  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  8 35  1  0
 11 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 25 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₁₆O₆

Average Molecular Weight

352.3374

Monoisotopic Molecular Weight

352.094688244

IUPAC Name

6-(2,4-dihydroxyphenyl)-4-hydroxy-2-(prop-1-en-2-yl)-2H,3H,5H-furo[3,2-g]chromen-5-one

Traditional Name

lupinisoflavone A

CAS Registry Number

93373-45-6

SMILES

CC(=C)C1CC2=C(O)C3=C(OC=C(C3=O)C3=C(O)C=C(O)C=C3)C=C2O1

InChI Identifier

InChI=1S/C20H16O6/c1-9(2)15-6-12-16(26-15)7-17-18(19(12)23)20(24)13(8-25-17)11-4-3-10(21)5-14(11)22/h3-5,7-8,15,21-23H,1,6H2,2H3

InChI Key

DOGAHANJPKBCGB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

6-prenylated isoflavanones

Alternative Parents

Substituents

6-prenylated isoflavanone
Furanoisoflavonoid skeleton
Isoflavone
Hydroxyisoflavonoid
Furanochromone
Chromone
Benzopyran
1-benzopyran
Coumaran
Resorcinol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Pyran
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous acid
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavonoids (LMPK12050278 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038127)
Cell membrane (HMDB: HMDB0038127)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038127)

Source

Exogenous

Exogenous (HMDB: HMDB0038127)

Food

Food (HMDB: HMDB0038127)

Pulse

Pea

Pigeon pea (FooDB: FOOD00037)

Other pulse

White lupine (FooDB: FOOD00403)

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0038127)
Fabaceae (HMDB: HMDB0038127)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038127)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	189 - 191 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.3 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	0.063 g/L	ALOGPS
logP	3.37	ALOGPS
logP	3.99	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.29	ChemAxon
pKa (Strongest Basic)	-4.8	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	2	ChemAxon
Refractivity	94.57 m³·mol⁻¹	ChemAxon
Polarizability	36.34 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	182.084	30932474
DeepCCS	[M-H]-	179.726	30932474
DeepCCS	[M-2H]-	213.889	30932474
DeepCCS	[M+Na]+	189.117	30932474
AllCCS	[M+H]+	184.6	32859911
AllCCS	[M+H-H2O]+	181.3	32859911
AllCCS	[M+NH4]+	187.5	32859911
AllCCS	[M+Na]+	188.4	32859911
AllCCS	[M-H]-	183.8	32859911
AllCCS	[M+Na-2H]-	183.2	32859911
AllCCS	[M+HCOO]-	182.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.76 minutes	32390414
Predicted by Siyang on May 30, 2022	15.1736 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.32 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2564.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	358.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	178.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	188.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	368.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	699.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	773.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	77.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1248.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	497.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1682.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	448.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	477.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	340.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	197.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	41.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lupinisoflavone A	CC(=C)C1CC2=C(O)C3=C(OC=C(C3=O)C3=C(O)C=C(O)C=C3)C=C2O1	4685.6	Standard polar	33892256
Lupinisoflavone A	CC(=C)C1CC2=C(O)C3=C(OC=C(C3=O)C3=C(O)C=C(O)C=C3)C=C2O1	3027.7	Standard non polar	33892256
Lupinisoflavone A	CC(=C)C1CC2=C(O)C3=C(OC=C(C3=O)C3=C(O)C=C(O)C=C3)C=C2O1	3489.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lupinisoflavone A,1TMS,isomer #1	C=C(C)C1CC2=C(C=C3OC=C(C4=CC=C(O)C=C4O)C(=O)C3=C2O[Si](C)(C)C)O1	3233.9	Semi standard non polar	33892256
Lupinisoflavone A,1TMS,isomer #2	C=C(C)C1CC2=C(C=C3OC=C(C4=CC=C(O)C=C4O[Si](C)(C)C)C(=O)C3=C2O)O1	3206.2	Semi standard non polar	33892256
Lupinisoflavone A,1TMS,isomer #3	C=C(C)C1CC2=C(C=C3OC=C(C4=CC=C(O[Si](C)(C)C)C=C4O)C(=O)C3=C2O)O1	3217.7	Semi standard non polar	33892256
Lupinisoflavone A,2TMS,isomer #1	C=C(C)C1CC2=C(C=C3OC=C(C4=CC=C(O[Si](C)(C)C)C=C4O)C(=O)C3=C2O[Si](C)(C)C)O1	3198.2	Semi standard non polar	33892256
Lupinisoflavone A,2TMS,isomer #2	C=C(C)C1CC2=C(C=C3OC=C(C4=CC=C(O)C=C4O[Si](C)(C)C)C(=O)C3=C2O[Si](C)(C)C)O1	3185.9	Semi standard non polar	33892256
Lupinisoflavone A,2TMS,isomer #3	C=C(C)C1CC2=C(C=C3OC=C(C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)C(=O)C3=C2O)O1	3201.0	Semi standard non polar	33892256
Lupinisoflavone A,3TMS,isomer #1	C=C(C)C1CC2=C(C=C3OC=C(C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)C(=O)C3=C2O[Si](C)(C)C)O1	3207.4	Semi standard non polar	33892256
Lupinisoflavone A,1TBDMS,isomer #1	C=C(C)C1CC2=C(C=C3OC=C(C4=CC=C(O)C=C4O)C(=O)C3=C2O[Si](C)(C)C(C)(C)C)O1	3484.2	Semi standard non polar	33892256
Lupinisoflavone A,1TBDMS,isomer #2	C=C(C)C1CC2=C(C=C3OC=C(C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)C(=O)C3=C2O)O1	3451.1	Semi standard non polar	33892256
Lupinisoflavone A,1TBDMS,isomer #3	C=C(C)C1CC2=C(C=C3OC=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)C(=O)C3=C2O)O1	3479.1	Semi standard non polar	33892256
Lupinisoflavone A,2TBDMS,isomer #1	C=C(C)C1CC2=C(C=C3OC=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)C(=O)C3=C2O[Si](C)(C)C(C)(C)C)O1	3660.4	Semi standard non polar	33892256
Lupinisoflavone A,2TBDMS,isomer #2	C=C(C)C1CC2=C(C=C3OC=C(C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)C(=O)C3=C2O[Si](C)(C)C(C)(C)C)O1	3632.0	Semi standard non polar	33892256
Lupinisoflavone A,2TBDMS,isomer #3	C=C(C)C1CC2=C(C=C3OC=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O[Si](C)(C)C(C)(C)C)C(=O)C3=C2O)O1	3648.8	Semi standard non polar	33892256
Lupinisoflavone A,3TBDMS,isomer #1	C=C(C)C1CC2=C(C=C3OC=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O[Si](C)(C)C(C)(C)C)C(=O)C3=C2O[Si](C)(C)C(C)(C)C)O1	3826.1	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 - Lupinisoflavone A GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-3129000000-a2a3779f5327e17cf99c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupinisoflavone A GC-MS (3 TMS) - 70eV, Positive	splash10-0f6w-4074790000-99ba17421aa6d03cb0b2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupinisoflavone A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupinisoflavone A 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 - Lupinisoflavone A 10V, Positive-QTOF	splash10-0udi-0019000000-8b8b4884703e49f9524f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupinisoflavone A 20V, Positive-QTOF	splash10-0udr-1129000000-2073154c38d96fb4c161	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupinisoflavone A 40V, Positive-QTOF	splash10-0f84-5694000000-1bd23f0832cf4e030065	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupinisoflavone A 10V, Negative-QTOF	splash10-0udi-0009000000-ac348fd6287183f098db	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupinisoflavone A 20V, Negative-QTOF	splash10-0udi-0329000000-efb133061ac4a9500b7c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupinisoflavone A 40V, Negative-QTOF	splash10-0a4i-4911000000-dc51b8260f3f43a160eb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupinisoflavone A 10V, Negative-QTOF	splash10-0udi-0009000000-78324e07357128bd13cf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupinisoflavone A 20V, Negative-QTOF	splash10-0udi-0009000000-654b46eb5ac9045eced4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupinisoflavone A 40V, Negative-QTOF	splash10-001i-0792000000-f19594e636be38792efb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupinisoflavone A 10V, Positive-QTOF	splash10-0udi-0009000000-a37e992917885c2890e0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupinisoflavone A 20V, Positive-QTOF	splash10-0udi-0019000000-5b288c9e8c3b12aecc17	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupinisoflavone A 40V, Positive-QTOF	splash10-0012-0094000000-61715317054658405582	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

FDB017354

KNApSAcK ID

C00009837

Chemspider ID

4478105

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5319901

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1865961

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 Lupinisoflavone A (HMDB0038127)

MOL for HMDB0038127 (Lupinisoflavone A)

3D MOL for HMDB0038127 (Lupinisoflavone A)

3D SDF for HMDB0038127 (Lupinisoflavone A)

3D-SDF for HMDB0038127 (Lupinisoflavone A)

PDB for HMDB0038127 (Lupinisoflavone A)

3D PDB for HMDB0038127 (Lupinisoflavone A)

SMILES for HMDB0038127 (Lupinisoflavone A)

INCHI for HMDB0038127 (Lupinisoflavone A)

Structure for HMDB0038127 (Lupinisoflavone A)

3D Structure for HMDB0038127 (Lupinisoflavone A)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra