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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:03 UTC

Update Date

2022-03-07 02:52:37 UTC

HMDB ID

HMDB0030628

Secondary Accession Numbers

HMDB30628

Metabolite Identification

Common Name

Rubraflavone A

Description

Rubraflavone A belongs to the class of organic compounds known as 3-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 3-position. Thus, rubraflavone a is considered to be a flavonoid. Based on a literature review very few articles have been published on Rubraflavone A.

Structure

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


  Mrv0541 05061305242D          

 30 32  0  0  0  0            999 V2000
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    4.2868   -1.6500    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
    3.5724   -1.2375    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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  5  2  0  0  0  0
 16  3  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  2  0  0  0  0
 17  8  1  0  0  0  0
 17 13  2  0  0  0  0
 18  9  1  0  0  0  0
 18 14  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 10  1  0  0  0  0
 22 13  1  0  0  0  0
 22 19  2  0  0  0  0
 23 14  1  0  0  0  0
 23 20  2  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 19  1  0  0  0  0
 25 21  2  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 22  1  0  0  0  0
 29 24  2  0  0  0  0
 30 23  1  0  0  0  0
 30 25  1  0  0  0  0
M  END

HMDB0030628
     RDKit          3D
Rubraflavone A
 56 58  0  0  0  0  0  0  0  0999 V2000
    5.8455   -0.6753    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338    0.6875   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9869    1.1787   -1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977    1.4734   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    0.9969    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596    1.0057   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765    0.4885    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469    1.2478    1.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -0.5964    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788   -1.1666    1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6817   -1.3493    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5598   -0.3667    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662    0.9542    0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605    2.0870   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5483    3.3741    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515    3.6132    1.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8436    4.9065    2.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588    2.5154    2.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7719    1.2083    2.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9061    0.1689    2.9324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922   -0.6346   -0.8389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5815   -1.7814   -1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5676   -2.0118   -2.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6930   -3.2055   -3.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6806   -3.4179   -4.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8253   -4.2518   -2.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508   -4.0303   -1.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194   -2.8226   -1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451   -2.6128   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293   -3.5275    0.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519   -0.5685    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069   -1.2106   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717   -1.2961   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437    2.2436   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9254    0.6034   -0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8357    1.1158   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7851    2.5090   -0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483   -0.0230    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.7105    1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    0.3730   -1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    2.0262   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164    1.3490    2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538    0.6248    2.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930    2.2255    1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551   -1.1052   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086   -2.1726    1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364   -0.5627    2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022    1.8960   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656    4.2445   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7661    5.7209    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0189    2.6698    3.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937   -0.8022    2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2539   -1.2126   -2.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5596   -3.7934   -3.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9222   -5.1956   -3.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398   -4.8253   -1.6244 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  1  0
  7  8  1  0
  7  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  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 11  1  0
 19 13  1  0
 28 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 14 48  1  0
 15 49  1  0
 17 50  1  0
 18 51  1  0
 20 52  1  0
 23 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
M  END


  Mrv0541 05061305242D          

 30 32  0  0  0  0            999 V2000
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    4.2868   -1.6500    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
    3.5724   -1.2375    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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  5  2  0  0  0  0
 16  3  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  2  0  0  0  0
 17  8  1  0  0  0  0
 17 13  2  0  0  0  0
 18  9  1  0  0  0  0
 18 14  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 10  1  0  0  0  0
 22 13  1  0  0  0  0
 22 19  2  0  0  0  0
 23 14  1  0  0  0  0
 23 20  2  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 19  1  0  0  0  0
 25 21  2  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 22  1  0  0  0  0
 29 24  2  0  0  0  0
 30 23  1  0  0  0  0
 30 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030628

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C\CC1=C(OC2=C(C=CC(O)=C2)C1=O)C1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O5/c1-15(2)5-4-6-16(3)7-10-21-24(29)20-12-9-18(27)14-23(20)30-25(21)19-11-8-17(26)13-22(19)28/h5,7-9,11-14,26-28H,4,6,10H2,1-3H3/b16-7+

> <INCHI_KEY>
VEQHJLTWOODSMA-FRKPEAEDSA-N

> <FORMULA>
C25H26O5

> <MOLECULAR_WEIGHT>
406.4709

> <EXACT_MASS>
406.178023942

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.985354854145925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-7-hydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
5.32

> <JCHEM_LOGP>
5.327099508000001

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.150029896290064

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.470466911856535

> <JCHEM_PKA_STRONGEST_BASIC>
-5.391211755723957

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
120.27519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rubraflavone A

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030628
     RDKit          3D
Rubraflavone A
 56 58  0  0  0  0  0  0  0  0999 V2000
    5.8455   -0.6753    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338    0.6875   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9869    1.1787   -1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977    1.4734   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    0.9969    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596    1.0057   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765    0.4885    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469    1.2478    1.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -0.5964    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788   -1.1666    1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6817   -1.3493    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5598   -0.3667    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662    0.9542    0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605    2.0870   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5483    3.3741    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515    3.6132    1.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8436    4.9065    2.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588    2.5154    2.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7719    1.2083    2.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9061    0.1689    2.9324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922   -0.6346   -0.8389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5815   -1.7814   -1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5676   -2.0118   -2.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6930   -3.2055   -3.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6806   -3.4179   -4.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8253   -4.2518   -2.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508   -4.0303   -1.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194   -2.8226   -1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451   -2.6128   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293   -3.5275    0.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519   -0.5685    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069   -1.2106   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717   -1.2961   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437    2.2436   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9254    0.6034   -0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8357    1.1158   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7851    2.5090   -0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483   -0.0230    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.7105    1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    0.3730   -1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    2.0262   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164    1.3490    2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538    0.6248    2.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930    2.2255    1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551   -1.1052   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086   -2.1726    1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364   -0.5627    2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022    1.8960   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656    4.2445   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7661    5.7209    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0189    2.6698    3.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937   -0.8022    2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2539   -1.2126   -2.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5596   -3.7934   -3.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9222   -5.1956   -3.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398   -4.8253   -1.6244 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  1  0
  7  8  1  0
  7  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  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 11  1  0
 19 13  1  0
 28 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 14 48  1  0
 15 49  1  0
 17 50  1  0
 18 51  1  0
 20 52  1  0
 23 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -3.080   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  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4    5    6                                                       
CONECT    5    4   15                                                       
CONECT    6    4   16                                                       
CONECT    7   10   16                                                       
CONECT    8   11   17                                                       
CONECT    9   12   18                                                       
CONECT   10    7   21                                                       
CONECT   11    8   19                                                       
CONECT   12    9   20                                                       
CONECT   13   17   22                                                       
CONECT   14   18   23                                                       
CONECT   15    1    2    5                                                  
CONECT   16    3    6    7                                                  
CONECT   17    8   13   26                                                  
CONECT   18    9   14   27                                                  
CONECT   19   11   22   25                                                  
CONECT   20   12   23   24                                                  
CONECT   21   10   24   25                                                  
CONECT   22   13   19   28                                                  
CONECT   23   14   20   30                                                  
CONECT   24   20   21   29                                                  
CONECT   25   19   21   30                                                  
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28   22                                                            
CONECT   29   24                                                            
CONECT   30   23   25                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0030628
HETATM    1  C1  UNL     1       5.845  -0.675   0.163  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.834   0.687  -0.402  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.987   1.179  -1.185  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.798   1.473  -0.212  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.645   0.997   0.564  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.360   1.006  -0.236  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.276   0.489   0.688  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.047   1.248   1.940  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.612  -0.596   0.367  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.479  -1.167   1.236  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.682  -1.349   0.385  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.560  -0.367   0.093  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.566   0.954   0.707  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.461   2.087  -0.113  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.548   3.374   0.354  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.751   3.613   1.698  1.00  0.00           C  
HETATM   17  O1  UNL     1      -2.844   4.906   2.204  1.00  0.00           O  
HETATM   18  C17 UNL     1      -2.859   2.515   2.513  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.772   1.208   2.042  1.00  0.00           C  
HETATM   20  O2  UNL     1      -2.906   0.169   2.932  1.00  0.00           O  
HETATM   21  O3  UNL     1      -3.492  -0.635  -0.839  1.00  0.00           O  
HETATM   22  C19 UNL     1      -3.581  -1.781  -1.452  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.568  -2.012  -2.412  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.693  -3.206  -3.078  1.00  0.00           C  
HETATM   25  O4  UNL     1      -5.681  -3.418  -4.032  1.00  0.00           O  
HETATM   26  C22 UNL     1      -3.825  -4.252  -2.816  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.851  -4.030  -1.869  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.719  -2.823  -1.192  1.00  0.00           C  
HETATM   29  C25 UNL     1      -1.745  -2.613  -0.255  1.00  0.00           C  
HETATM   30  O5  UNL     1      -0.929  -3.527   0.023  1.00  0.00           O  
HETATM   31  H1  UNL     1       5.752  -0.568   1.278  1.00  0.00           H  
HETATM   32  H2  UNL     1       6.807  -1.211  -0.066  1.00  0.00           H  
HETATM   33  H3  UNL     1       4.972  -1.296  -0.143  1.00  0.00           H  
HETATM   34  H4  UNL     1       7.244   2.244  -0.948  1.00  0.00           H  
HETATM   35  H5  UNL     1       7.925   0.603  -0.992  1.00  0.00           H  
HETATM   36  H6  UNL     1       6.836   1.116  -2.285  1.00  0.00           H  
HETATM   37  H7  UNL     1       4.785   2.509  -0.638  1.00  0.00           H  
HETATM   38  H8  UNL     1       3.848  -0.023   0.932  1.00  0.00           H  
HETATM   39  H9  UNL     1       3.486   1.710   1.419  1.00  0.00           H  
HETATM   40  H10 UNL     1       2.407   0.373  -1.127  1.00  0.00           H  
HETATM   41  H11 UNL     1       2.095   2.026  -0.502  1.00  0.00           H  
HETATM   42  H12 UNL     1       0.016   1.349   2.256  1.00  0.00           H  
HETATM   43  H13 UNL     1       1.554   0.625   2.742  1.00  0.00           H  
HETATM   44  H14 UNL     1       1.593   2.226   1.906  1.00  0.00           H  
HETATM   45  H15 UNL     1       0.855  -1.105  -0.559  1.00  0.00           H  
HETATM   46  H16 UNL     1      -0.109  -2.173   1.568  1.00  0.00           H  
HETATM   47  H17 UNL     1      -0.636  -0.563   2.112  1.00  0.00           H  
HETATM   48  H18 UNL     1      -2.302   1.896  -1.162  1.00  0.00           H  
HETATM   49  H19 UNL     1      -2.466   4.245  -0.286  1.00  0.00           H  
HETATM   50  H20 UNL     1      -2.766   5.721   1.618  1.00  0.00           H  
HETATM   51  H21 UNL     1      -3.019   2.670   3.574  1.00  0.00           H  
HETATM   52  H22 UNL     1      -2.894  -0.802   2.752  1.00  0.00           H  
HETATM   53  H23 UNL     1      -5.254  -1.213  -2.633  1.00  0.00           H  
HETATM   54  H24 UNL     1      -6.560  -3.793  -3.669  1.00  0.00           H  
HETATM   55  H25 UNL     1      -3.922  -5.196  -3.340  1.00  0.00           H  
HETATM   56  H26 UNL     1      -2.140  -4.825  -1.624  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4    4
CONECT    3   34   35   36
CONECT    4    5   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8    9    9
CONECT    8   42   43   44
CONECT    9   10   45
CONECT   10   11   46   47
CONECT   11   12   12   29
CONECT   12   13   21
CONECT   13   14   14   19
CONECT   14   15   48
CONECT   15   16   16   49
CONECT   16   17   18
CONECT   17   50
CONECT   18   19   19   51
CONECT   19   20
CONECT   20   52
CONECT   21   22
CONECT   22   23   23   28
CONECT   23   24   53
CONECT   24   25   26   26
CONECT   25   54
CONECT   26   27   55
CONECT   27   28   28   56
CONECT   28   29
CONECT   29   30   30
END

HMDB0030628
     RDKit          3D
Rubraflavone A
 56 58  0  0  0  0  0  0  0  0999 V2000
    5.8455   -0.6753    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338    0.6875   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9869    1.1787   -1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977    1.4734   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    0.9969    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596    1.0057   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765    0.4885    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469    1.2478    1.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -0.5964    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788   -1.1666    1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6817   -1.3493    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5598   -0.3667    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662    0.9542    0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605    2.0870   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5483    3.3741    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515    3.6132    1.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8436    4.9065    2.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588    2.5154    2.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7719    1.2083    2.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9061    0.1689    2.9324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922   -0.6346   -0.8389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5815   -1.7814   -1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5676   -2.0118   -2.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6930   -3.2055   -3.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6806   -3.4179   -4.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8253   -4.2518   -2.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508   -4.0303   -1.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194   -2.8226   -1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451   -2.6128   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293   -3.5275    0.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519   -0.5685    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069   -1.2106   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717   -1.2961   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437    2.2436   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9254    0.6034   -0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8357    1.1158   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7851    2.5090   -0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483   -0.0230    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.7105    1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    0.3730   -1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    2.0262   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164    1.3490    2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538    0.6248    2.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930    2.2255    1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551   -1.1052   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086   -2.1726    1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364   -0.5627    2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022    1.8960   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656    4.2445   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7661    5.7209    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0189    2.6698    3.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937   -0.8022    2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2539   -1.2126   -2.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5596   -3.7934   -3.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9222   -5.1956   -3.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398   -4.8253   -1.6244 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  1  0
  7  8  1  0
  7  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  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 11  1  0
 19 13  1  0
 28 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 14 48  1  0
 15 49  1  0
 17 50  1  0
 18 51  1  0
 20 52  1  0
 23 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(2,4-Dihydroxyphenyl)-3-(3,7-dimethyl-2,6-octadienyl)-7-hydroxy-4H-1-benzopyran-4-one, 9ci	HMDB
3-Geranyl-2',4',7-trihydroxyflavone	HMDB

Chemical Formula

C₂₅H₂₆O₅

Average Molecular Weight

406.4709

Monoisotopic Molecular Weight

406.178023942

IUPAC Name

2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-7-hydroxy-4H-chromen-4-one

Traditional Name

rubraflavone A

CAS Registry Number

54510-13-3

SMILES

CC(C)=CCC\C(C)=C\CC1=C(OC2=C(C=CC(O)=C2)C1=O)C1=C(O)C=C(O)C=C1

InChI Identifier

InChI=1S/C25H26O5/c1-15(2)5-4-6-16(3)7-10-21-24(29)20-12-9-18(27)14-23(20)30-25(21)19-11-8-17(26)13-22(19)28/h5,7-9,11-14,26-28H,4,6,10H2,1-3H3/b16-7+

InChI Key

VEQHJLTWOODSMA-FRKPEAEDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

3-prenylated flavones

Alternative Parents

Substituents

3-prenylated flavone
4'-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Chromone
Aromatic monoterpenoid
Benzopyran
Bicyclic monoterpenoid
1-benzopyran
Monoterpenoid
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12110052 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030628)

Cellular substructure

Membrane (HMDB: HMDB0030628)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030628)

Source

Endogenous

Endogenous (HMDB: HMDB0030628)

Plant

Plant (HMDB: HMDB0030628)

Exogenous

Food

Food (HMDB: HMDB0030628)

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.019 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	0.004 g/L	ALOGPS
logP	5.32	ALOGPS
logP	5.33	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	6.47	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	120.28 m³·mol⁻¹	ChemAxon
Polarizability	44.99 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	198.212	31661259
DarkChem	[M-H]-	198.715	31661259
DeepCCS	[M+H]+	203.818	30932474
DeepCCS	[M-H]-	201.422	30932474
DeepCCS	[M-2H]-	234.444	30932474
DeepCCS	[M+Na]+	209.962	30932474
AllCCS	[M+H]+	201.4	32859911
AllCCS	[M+H-H2O]+	198.7	32859911
AllCCS	[M+NH4]+	203.9	32859911
AllCCS	[M+Na]+	204.6	32859911
AllCCS	[M-H]-	195.3	32859911
AllCCS	[M+Na-2H]-	195.0	32859911
AllCCS	[M+HCOO]-	194.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Rubraflavone A	CC(C)=CCC\C(C)=C\CC1=C(OC2=C(C=CC(O)=C2)C1=O)C1=C(O)C=C(O)C=C1	5222.6	Standard polar	33892256
Rubraflavone A	CC(C)=CCC\C(C)=C\CC1=C(OC2=C(C=CC(O)=C2)C1=O)C1=C(O)C=C(O)C=C1	3429.5	Standard non polar	33892256
Rubraflavone A	CC(C)=CCC\C(C)=C\CC1=C(OC2=C(C=CC(O)=C2)C1=O)C1=C(O)C=C(O)C=C1	3757.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Rubraflavone A,1TMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(C2=CC=C(O)C=C2O)OC2=CC(O[Si](C)(C)C)=CC=C2C1=O	3574.2	Semi standard non polar	33892256
Rubraflavone A,1TMS,isomer #2	CC(C)=CCC/C(C)=C/CC1=C(C2=CC=C(O)C=C2O[Si](C)(C)C)OC2=CC(O)=CC=C2C1=O	3547.6	Semi standard non polar	33892256
Rubraflavone A,1TMS,isomer #3	CC(C)=CCC/C(C)=C/CC1=C(C2=CC=C(O[Si](C)(C)C)C=C2O)OC2=CC(O)=CC=C2C1=O	3562.7	Semi standard non polar	33892256
Rubraflavone A,2TMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(C2=CC=C(O[Si](C)(C)C)C=C2O)OC2=CC(O[Si](C)(C)C)=CC=C2C1=O	3475.6	Semi standard non polar	33892256
Rubraflavone A,2TMS,isomer #2	CC(C)=CCC/C(C)=C/CC1=C(C2=CC=C(O)C=C2O[Si](C)(C)C)OC2=CC(O[Si](C)(C)C)=CC=C2C1=O	3461.4	Semi standard non polar	33892256
Rubraflavone A,2TMS,isomer #3	CC(C)=CCC/C(C)=C/CC1=C(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)OC2=CC(O)=CC=C2C1=O	3465.5	Semi standard non polar	33892256
Rubraflavone A,3TMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)OC2=CC(O[Si](C)(C)C)=CC=C2C1=O	3464.9	Semi standard non polar	33892256
Rubraflavone A,1TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(C2=CC=C(O)C=C2O)OC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C2C1=O	3839.1	Semi standard non polar	33892256
Rubraflavone A,1TBDMS,isomer #2	CC(C)=CCC/C(C)=C/CC1=C(C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)OC2=CC(O)=CC=C2C1=O	3802.8	Semi standard non polar	33892256
Rubraflavone A,1TBDMS,isomer #3	CC(C)=CCC/C(C)=C/CC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)OC2=CC(O)=CC=C2C1=O	3828.5	Semi standard non polar	33892256
Rubraflavone A,2TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)OC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C2C1=O	3943.1	Semi standard non polar	33892256
Rubraflavone A,2TBDMS,isomer #2	CC(C)=CCC/C(C)=C/CC1=C(C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)OC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C2C1=O	3931.5	Semi standard non polar	33892256
Rubraflavone A,2TBDMS,isomer #3	CC(C)=CCC/C(C)=C/CC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)OC2=CC(O)=CC=C2C1=O	3927.7	Semi standard non polar	33892256
Rubraflavone A,3TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)OC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C2C1=O	4087.6	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 - Rubraflavone A GC-MS (Non-derivatized) - 70eV, Positive	splash10-060c-5329000000-7c99eac09f381e52c93c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubraflavone A GC-MS (3 TMS) - 70eV, Positive	splash10-0a4i-4100069000-0b387eaa271fa60907b8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubraflavone A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubraflavone 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 - Rubraflavone A 10V, Positive-QTOF	splash10-0a4i-0235900000-80a4b73df17e322d9234	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubraflavone A 20V, Positive-QTOF	splash10-05v0-5976200000-651a5d9485faafdd0f1b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubraflavone A 40V, Positive-QTOF	splash10-0i00-9560000000-02dd22cd1fbe930ad3d4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubraflavone A 10V, Negative-QTOF	splash10-0a4i-0001900000-aafca611d6b04d4df61e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubraflavone A 20V, Negative-QTOF	splash10-0a4i-0024900000-a2afaabb8256d018f1ee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubraflavone A 40V, Negative-QTOF	splash10-0aor-3968000000-efbe0ad67c16a376dfbc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubraflavone A 10V, Positive-QTOF	splash10-0a4i-0000900000-18eb98d75246f8994f01	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubraflavone A 20V, Positive-QTOF	splash10-0a4i-0000900000-18eb98d75246f8994f01	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubraflavone A 40V, Positive-QTOF	splash10-052r-0950600000-f320f25c83802faed868	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubraflavone A 10V, Negative-QTOF	splash10-0a4i-0000900000-4beb10611eb4ba114287	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubraflavone A 20V, Negative-QTOF	splash10-0a4i-0000900000-4beb10611eb4ba114287	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubraflavone A 40V, Negative-QTOF	splash10-03dr-0409200000-4e301aa51cf6432f453d	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002529

KNApSAcK ID

C00004018

Chemspider ID

10306019

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21721909

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1821551

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 Rubraflavone A (HMDB0030628)

MOL for HMDB0030628 (Rubraflavone A)

3D MOL for HMDB0030628 (Rubraflavone A)

3D SDF for HMDB0030628 (Rubraflavone A)

3D-SDF for HMDB0030628 (Rubraflavone A)

PDB for HMDB0030628 (Rubraflavone A)

3D PDB for HMDB0030628 (Rubraflavone A)

SMILES for HMDB0030628 (Rubraflavone A)

INCHI for HMDB0030628 (Rubraflavone A)

Structure for HMDB0030628 (Rubraflavone A)

3D Structure for HMDB0030628 (Rubraflavone A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra