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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:47:38 UTC

Update Date

2022-03-07 02:53:57 UTC

HMDB ID

HMDB0034019

Secondary Accession Numbers

HMDB34019

Metabolite Identification

Common Name

Parvisoflavone A

Description

Parvisoflavone A belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton. Thus, parvisoflavone a is considered to be a flavonoid. Parvisoflavone A has been detected, but not quantified in, pulses. This could make parvisoflavone a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Parvisoflavone A.

Structure

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

  Mrv0541 05061307302D          

 26 29  0  0  0  0            999 V2000
    4.6465    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
 10  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  0  0  0  0
 15  8  2  0  0  0  0
 16  8  1  0  0  0  0
 16 12  2  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 19 17  2  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20  6  1  0  0  0  0
 21 10  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 18  2  0  0  0  0
 25  9  1  0  0  0  0
 25 19  1  0  0  0  0
 26 16  1  0  0  0  0
 26 20  1  0  0  0  0
M  END

HMDB0034019
     RDKit          3D
Parvisoflavone A
 42 45  0  0  0  0  0  0  0  0999 V2000
   -5.7963    0.6636   -0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7899    0.4705    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5514    0.4263    1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8811    1.6369    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686    1.5653    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672    0.2510   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7446   -0.8779   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678   -2.1108   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598   -2.2266   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083   -3.4581   -0.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022   -1.0666   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779   -1.0695   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719   -2.1514   -0.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342    0.1030   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    0.0409   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733   -0.6750   -1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6535   -0.6580   -1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3503    0.0495   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7199    0.0414   -0.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6659    0.7661    0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806    0.7574    0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878    1.4791    1.6330 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    1.2736   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402    1.2858   -0.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799    0.1845   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1229   -0.7448   -0.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3709    1.6049   -0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2578    0.7279   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5265   -0.1857   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8410    0.0204    2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3932   -0.2611    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8479    1.4614    1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081    2.6192    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498    2.4486    0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7362   -3.0269   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810   -3.8064   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -1.2281   -2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1613   -1.2307   -2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2900   -0.6330    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2273    1.3132    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824    1.9972    2.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028    2.2230    0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 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  2  0
 21 22  1  0
 14 23  2  0
 23 24  1  0
 24 25  1  0
  7 26  1  0
 26  2  1  0
 25  6  1  0
 25 11  2  0
 21 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
 10 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
M  END

  Mrv0541 05061307302D          

 26 29  0  0  0  0            999 V2000
    4.6465    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
 10  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  0  0  0  0
 15  8  2  0  0  0  0
 16  8  1  0  0  0  0
 16 12  2  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 19 17  2  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20  6  1  0  0  0  0
 21 10  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 18  2  0  0  0  0
 25  9  1  0  0  0  0
 25 19  1  0  0  0  0
 26 16  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034019

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)OC2=C(C=C1)C1=C(C(O)=C2)C(=O)C(=CO1)C1=C(O)C=C(O)C=C1

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

> <INCHI_KEY>
FNSFANUGPIQSTR-UHFFFAOYSA-N

> <FORMULA>
C20H16O6

> <MOLECULAR_WEIGHT>
352.3374

> <EXACT_MASS>
352.094688244

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.33706299021762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-4H,8H-pyrano[2,3-f]chromen-4-one

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.9774957916666667

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.928278932429604

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.316602477232474

> <JCHEM_PKA_STRONGEST_BASIC>
-4.79832139707335

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
96.07629999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
parvisoflavone A

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034019
     RDKit          3D
Parvisoflavone A
 42 45  0  0  0  0  0  0  0  0999 V2000
   -5.7963    0.6636   -0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7899    0.4705    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5514    0.4263    1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8811    1.6369    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686    1.5653    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672    0.2510   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7446   -0.8779   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678   -2.1108   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598   -2.2266   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083   -3.4581   -0.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022   -1.0666   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779   -1.0695   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719   -2.1514   -0.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342    0.1030   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    0.0409   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733   -0.6750   -1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6535   -0.6580   -1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3503    0.0495   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7199    0.0414   -0.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6659    0.7661    0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806    0.7574    0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878    1.4791    1.6330 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    1.2736   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402    1.2858   -0.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799    0.1845   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1229   -0.7448   -0.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3709    1.6049   -0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2578    0.7279   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5265   -0.1857   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8410    0.0204    2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3932   -0.2611    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8479    1.4614    1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081    2.6192    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498    2.4486    0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7362   -3.0269   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810   -3.8064   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -1.2281   -2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1613   -1.2307   -2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2900   -0.6330    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2273    1.3132    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824    1.9972    2.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028    2.2230    0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 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  2  0
 21 22  1  0
 14 23  2  0
 23 24  1  0
 24 25  1  0
  7 26  1  0
 26  2  1  0
 25  6  1  0
 25 11  2  0
 21 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
 10 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
 23 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       8.673   1.760   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.673  -0.220   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.056   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.826   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.746   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.516   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.366   0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.746   3.437   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.104  -3.231   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.104   2.104   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.724  -0.564   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3    4   10                                                       
CONECT    4    3   11                                                       
CONECT    5    6   12                                                       
CONECT    6    5   20                                                       
CONECT    7   10   14                                                       
CONECT    8   15   16                                                       
CONECT    9   13   25                                                       
CONECT   10    3    7   21                                                  
CONECT   11    4   13   14                                                  
CONECT   12    5   16   19                                                  
CONECT   13    9   11   18                                                  
CONECT   14    7   11   22                                                  
CONECT   15    8   17   23                                                  
CONECT   16    8   12   26                                                  
CONECT   17   15   18   19                                                  
CONECT   18   13   17   24                                                  
CONECT   19   12   17   25                                                  
CONECT   20    1    2    6   26                                             
CONECT   21   10                                                            
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24   18                                                            
CONECT   25    9   19                                                       
CONECT   26   16   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0034019
HETATM    1  C1  UNL     1      -5.796   0.664  -0.989  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.790   0.470   0.108  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.551   0.426   1.436  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.881   1.637   0.197  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.569   1.565   0.124  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.967   0.251  -0.059  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.745  -0.878  -0.156  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.168  -2.111  -0.326  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.760  -2.227  -0.402  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.208  -3.458  -0.571  1.00  0.00           O  
HETATM   11  C10 UNL     1      -0.002  -1.067  -0.299  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.378  -1.069  -0.356  1.00  0.00           C  
HETATM   13  O2  UNL     1       1.972  -2.151  -0.508  1.00  0.00           O  
HETATM   14  C12 UNL     1       2.134   0.103  -0.248  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.592   0.041  -0.312  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.273  -0.675  -1.271  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.654  -0.658  -1.233  1.00  0.00           C  
HETATM   18  C16 UNL     1       6.350   0.049  -0.269  1.00  0.00           C  
HETATM   19  O3  UNL     1       7.720   0.041  -0.265  1.00  0.00           O  
HETATM   20  C17 UNL     1       5.666   0.766   0.692  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.281   0.757   0.664  1.00  0.00           C  
HETATM   22  O4  UNL     1       3.588   1.479   1.633  1.00  0.00           O  
HETATM   23  C19 UNL     1       1.443   1.274  -0.082  1.00  0.00           C  
HETATM   24  O5  UNL     1       0.140   1.286  -0.027  1.00  0.00           O  
HETATM   25  C20 UNL     1      -0.580   0.184  -0.127  1.00  0.00           C  
HETATM   26  O6  UNL     1      -4.123  -0.745  -0.078  1.00  0.00           O  
HETATM   27  H1  UNL     1      -6.371   1.605  -0.827  1.00  0.00           H  
HETATM   28  H2  UNL     1      -5.258   0.728  -1.946  1.00  0.00           H  
HETATM   29  H3  UNL     1      -6.527  -0.186  -0.970  1.00  0.00           H  
HETATM   30  H4  UNL     1      -4.841   0.020   2.206  1.00  0.00           H  
HETATM   31  H5  UNL     1      -6.393  -0.261   1.349  1.00  0.00           H  
HETATM   32  H6  UNL     1      -5.848   1.461   1.664  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.308   2.619   0.331  1.00  0.00           H  
HETATM   34  H8  UNL     1      -1.950   2.449   0.196  1.00  0.00           H  
HETATM   35  H9  UNL     1      -2.736  -3.027  -0.409  1.00  0.00           H  
HETATM   36  H10 UNL     1       0.681  -3.806  -0.648  1.00  0.00           H  
HETATM   37  H11 UNL     1       3.736  -1.228  -2.025  1.00  0.00           H  
HETATM   38  H12 UNL     1       6.161  -1.231  -2.005  1.00  0.00           H  
HETATM   39  H13 UNL     1       8.290  -0.633   0.235  1.00  0.00           H  
HETATM   40  H14 UNL     1       6.227   1.313   1.438  1.00  0.00           H  
HETATM   41  H15 UNL     1       4.082   1.997   2.343  1.00  0.00           H  
HETATM   42  H16 UNL     1       2.003   2.223   0.009  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4   26
CONECT    3   30   31   32
CONECT    4    5    5   33
CONECT    5    6   34
CONECT    6    7    7   25
CONECT    7    8   26
CONECT    8    9    9   35
CONECT    9   10   11
CONECT   10   36
CONECT   11   12   25   25
CONECT   12   13   13   14
CONECT   14   15   23   23
CONECT   15   16   16   21
CONECT   16   17   37
CONECT   17   18   18   38
CONECT   18   19   20
CONECT   19   39
CONECT   20   21   21   40
CONECT   21   22
CONECT   22   41
CONECT   23   24   42
CONECT   24   25
END

HMDB0034019
     RDKit          3D
Parvisoflavone A
 42 45  0  0  0  0  0  0  0  0999 V2000
   -5.7963    0.6636   -0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7899    0.4705    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5514    0.4263    1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8811    1.6369    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686    1.5653    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672    0.2510   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7446   -0.8779   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678   -2.1108   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598   -2.2266   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083   -3.4581   -0.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022   -1.0666   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779   -1.0695   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719   -2.1514   -0.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342    0.1030   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    0.0409   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733   -0.6750   -1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6535   -0.6580   -1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3503    0.0495   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7199    0.0414   -0.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6659    0.7661    0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806    0.7574    0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878    1.4791    1.6330 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    1.2736   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402    1.2858   -0.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799    0.1845   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1229   -0.7448   -0.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3709    1.6049   -0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2578    0.7279   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5265   -0.1857   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8410    0.0204    2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3932   -0.2611    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8479    1.4614    1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081    2.6192    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498    2.4486    0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7362   -3.0269   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810   -3.8064   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -1.2281   -2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1613   -1.2307   -2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2900   -0.6330    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2273    1.3132    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824    1.9972    2.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028    2.2230    0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 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  2  0
 21 22  1  0
 14 23  2  0
 23 24  1  0
 24 25  1  0
  7 26  1  0
 26  2  1  0
 25  6  1  0
 25 11  2  0
 21 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
 10 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Parvisoflavones-a	ChEMBL, HMDB
3-(2,4-Dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one, 9ci	HMDB

Chemical Formula

C₂₀H₁₆O₆

Average Molecular Weight

352.3374

Monoisotopic Molecular Weight

352.094688244

IUPAC Name

3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-4H,8H-pyrano[2,3-f]chromen-4-one

Traditional Name

parvisoflavone A

CAS Registry Number

50277-01-5

SMILES

CC1(C)OC2=C(C=C1)C1=C(C(O)=C2)C(=O)C(=CO1)C1=C(O)C=C(O)C=C1

InChI Identifier

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

InChI Key

FNSFANUGPIQSTR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Pyranoisoflavonoids

Direct Parent

Pyranoisoflavonoids

Alternative Parents

Substituents

Pyranoisoflavonoid
Isoflavone
Hydroxyisoflavonoid
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Benzopyran
1-benzopyran
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
Phenol
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Pyran
Benzenoid
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavonoids (LMPK12050311 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0034019)
Cell membrane (HMDB: HMDB0034019)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034019)

Source

Exogenous

Exogenous (HMDB: HMDB0034019)

Food

Food (HMDB: HMDB0034019)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0034019)
Fabaceae (HMDB: HMDB0034019)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034019)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	235 - 239 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3.22 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	0.017 g/L	ALOGPS
logP	4.01	ALOGPS
logP	3.98	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	8.32	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	1	ChemAxon
Refractivity	96.08 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
DarkChem	[M+H]+	182.297	31661259
DarkChem	[M-H]-	183.785	31661259
DeepCCS	[M+H]+	187.915	30932474
DeepCCS	[M-H]-	185.557	30932474
DeepCCS	[M-2H]-	219.362	30932474
DeepCCS	[M+Na]+	194.456	30932474
AllCCS	[M+H]+	184.2	32859911
AllCCS	[M+H-H2O]+	180.9	32859911
AllCCS	[M+NH4]+	187.2	32859911
AllCCS	[M+Na]+	188.1	32859911
AllCCS	[M-H]-	184.4	32859911
AllCCS	[M+Na-2H]-	183.9	32859911
AllCCS	[M+HCOO]-	183.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Parvisoflavone A	CC1(C)OC2=C(C=C1)C1=C(C(O)=C2)C(=O)C(=CO1)C1=C(O)C=C(O)C=C1	4409.6	Standard polar	33892256
Parvisoflavone A	CC1(C)OC2=C(C=C1)C1=C(C(O)=C2)C(=O)C(=CO1)C1=C(O)C=C(O)C=C1	3113.0	Standard non polar	33892256
Parvisoflavone A	CC1(C)OC2=C(C=C1)C1=C(C(O)=C2)C(=O)C(=CO1)C1=C(O)C=C(O)C=C1	3449.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Parvisoflavone A,1TMS,isomer #1	CC1(C)C=CC2=C(C=C(O[Si](C)(C)C)C3=C2OC=C(C2=CC=C(O)C=C2O)C3=O)O1	3304.8	Semi standard non polar	33892256
Parvisoflavone A,1TMS,isomer #2	CC1(C)C=CC2=C(C=C(O)C3=C2OC=C(C2=CC=C(O)C=C2O[Si](C)(C)C)C3=O)O1	3259.1	Semi standard non polar	33892256
Parvisoflavone A,1TMS,isomer #3	CC1(C)C=CC2=C(C=C(O)C3=C2OC=C(C2=CC=C(O[Si](C)(C)C)C=C2O)C3=O)O1	3311.0	Semi standard non polar	33892256
Parvisoflavone A,2TMS,isomer #1	CC1(C)C=CC2=C(C=C(O[Si](C)(C)C)C3=C2OC=C(C2=CC=C(O[Si](C)(C)C)C=C2O)C3=O)O1	3168.2	Semi standard non polar	33892256
Parvisoflavone A,2TMS,isomer #2	CC1(C)C=CC2=C(C=C(O[Si](C)(C)C)C3=C2OC=C(C2=CC=C(O)C=C2O[Si](C)(C)C)C3=O)O1	3154.4	Semi standard non polar	33892256
Parvisoflavone A,2TMS,isomer #3	CC1(C)C=CC2=C(C=C(O)C3=C2OC=C(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C3=O)O1	3153.1	Semi standard non polar	33892256
Parvisoflavone A,3TMS,isomer #1	CC1(C)C=CC2=C(C=C(O[Si](C)(C)C)C3=C2OC=C(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C3=O)O1	3098.6	Semi standard non polar	33892256
Parvisoflavone A,1TBDMS,isomer #1	CC1(C)C=CC2=C(C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC=C(C2=CC=C(O)C=C2O)C3=O)O1	3569.4	Semi standard non polar	33892256
Parvisoflavone A,1TBDMS,isomer #2	CC1(C)C=CC2=C(C=C(O)C3=C2OC=C(C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)C3=O)O1	3519.8	Semi standard non polar	33892256
Parvisoflavone A,1TBDMS,isomer #3	CC1(C)C=CC2=C(C=C(O)C3=C2OC=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)C3=O)O1	3551.4	Semi standard non polar	33892256
Parvisoflavone A,2TBDMS,isomer #1	CC1(C)C=CC2=C(C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)C3=O)O1	3690.0	Semi standard non polar	33892256
Parvisoflavone A,2TBDMS,isomer #2	CC1(C)C=CC2=C(C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC=C(C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)C3=O)O1	3649.8	Semi standard non polar	33892256
Parvisoflavone A,2TBDMS,isomer #3	CC1(C)C=CC2=C(C=C(O)C3=C2OC=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C3=O)O1	3653.7	Semi standard non polar	33892256
Parvisoflavone A,3TBDMS,isomer #1	CC1(C)C=CC2=C(C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C3=O)O1	3811.0	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 - Parvisoflavone A GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0319000000-2dec7740fd29b4e2ecca	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Parvisoflavone A GC-MS (3 TMS) - 70eV, Positive	splash10-0udj-1080590000-37e7b111a4d632f5e1dc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Parvisoflavone 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 - Parvisoflavone A 10V, Positive-QTOF	splash10-0udi-0009000000-708900a62e666b5bd8bf	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parvisoflavone A 20V, Positive-QTOF	splash10-0udi-1019000000-5b25ca6d2cd43d20dc09	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parvisoflavone A 40V, Positive-QTOF	splash10-014i-7492000000-1326f927f7e490759f43	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parvisoflavone A 10V, Negative-QTOF	splash10-0udi-0009000000-81dc0f0fc5be37fae510	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parvisoflavone A 20V, Negative-QTOF	splash10-0udi-0019000000-44f3b47e74863c86bc2b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parvisoflavone A 40V, Negative-QTOF	splash10-0159-1691000000-b8419c0de6ca939884ca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parvisoflavone A 10V, Negative-QTOF	splash10-0udi-0009000000-78324e07357128bd13cf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parvisoflavone A 20V, Negative-QTOF	splash10-0udi-0009000000-4d4d9860ed7488486ded	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parvisoflavone A 40V, Negative-QTOF	splash10-0api-0189000000-1c7baf3876dd108e0a20	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parvisoflavone A 10V, Positive-QTOF	splash10-0udi-0009000000-2baef9d2edd9c62c0a8d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parvisoflavone A 20V, Positive-QTOF	splash10-0udi-0009000000-42494cf6d863849876d4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parvisoflavone A 40V, Positive-QTOF	splash10-01rt-0396000000-59059f06e66eb61a2ab3	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

FDB012257

KNApSAcK ID

C00009499

Chemspider ID

9884788

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11710066

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1839851

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 Parvisoflavone A (HMDB0034019)

MOL for HMDB0034019 (Parvisoflavone A)

3D MOL for HMDB0034019 (Parvisoflavone A)

3D SDF for HMDB0034019 (Parvisoflavone A)

3D-SDF for HMDB0034019 (Parvisoflavone A)

PDB for HMDB0034019 (Parvisoflavone A)

3D PDB for HMDB0034019 (Parvisoflavone A)

SMILES for HMDB0034019 (Parvisoflavone A)

INCHI for HMDB0034019 (Parvisoflavone A)

Structure for HMDB0034019 (Parvisoflavone A)

3D Structure for HMDB0034019 (Parvisoflavone A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra