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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:18 UTC

Update Date

2022-03-07 02:52:43 UTC

HMDB ID

HMDB0030832

Secondary Accession Numbers

HMDB30832

Metabolite Identification

Common Name

Amentoflavone

Description

Amentoflavone, also known as 3',8''-biapigenin, belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Thus, amentoflavone is considered to be a flavonoid. Amentoflavone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Amentoflavone.

Structure

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

  Mrv0541 05061305322D          

 40 45  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    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
   -0.7145   -2.8875    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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   -3.7125    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
 13  1  2  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14  7  2  0  0  0  0
 15  4  2  0  0  0  0
 15  5  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17  7  1  0  0  0  0
 18  6  1  0  0  0  0
 18 17  2  0  0  0  0
 19  8  1  0  0  0  0
 20 10  2  0  0  0  0
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 25 14  1  0  0  0  0
 26  9  2  0  0  0  0
 27 17  1  0  0  0  0
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 28 22  1  0  0  0  0
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 29 21  2  0  0  0  0
 29 23  1  0  0  0  0
 30 27  2  0  0  0  0
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 36 21  1  0  0  0  0
 37 22  2  0  0  0  0
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 39 25  1  0  0  0  0
 39 26  1  0  0  0  0
 40 24  1  0  0  0  0
 40 30  1  0  0  0  0
M  END

HMDB0030832
     RDKit          3D
Amentoflavone
 58 63  0  0  0  0  0  0  0  0999 V2000
   -5.3541    2.4223   -2.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6433    1.8201   -1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5909    1.0051   -1.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747    0.3178   -1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6793   -0.5293   -1.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863   -0.7009   -2.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3478   -1.5048   -3.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4809   -2.9828   -2.7467 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1503   -2.0062   -1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004   -2.7240   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024   -3.9961    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9742   -2.8245    1.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8046    1.8125    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699    3.0956   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792    3.6503   -1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2480    4.9335   -1.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697    2.9116   -1.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187    1.6600   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198   -0.9340    0.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455   -2.1449    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -1.2037   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1939    2.0715    2.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3766    2.1526    3.9721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0460    2.7843    1.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2654   -4.6506    3.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5478    1.4652    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
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 12 13  1  0
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 17 18  1  0
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 21 29  1  0
 29 30  1  0
 10 31  2  0
  4 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40  2  1  0
 31  5  1  0
 40 33  1  0
 30 11  1  0
 30 17  2  0
 28 22  1  0
  3 41  1  0
  6 42  1  0
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  9 44  1  0
 13 45  1  0
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 27 52  1  0
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 31 54  1  0
 34 55  1  0
 36 56  1  0
 37 57  1  0
 39 58  1  0
M  END

  Mrv0541 05061305322D          

 40 45  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
 13  1  2  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14  7  2  0  0  0  0
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 28 22  1  0  0  0  0
 28 26  1  0  0  0  0
 29 21  2  0  0  0  0
 29 23  1  0  0  0  0
 30 27  2  0  0  0  0
 30 29  1  0  0  0  0
 31 15  1  0  0  0  0
 32 16  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 35 20  1  0  0  0  0
 36 21  1  0  0  0  0
 37 22  2  0  0  0  0
 38 23  2  0  0  0  0
 39 25  1  0  0  0  0
 39 26  1  0  0  0  0
 40 24  1  0  0  0  0
 40 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030832

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C(=C2O1)C1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H

> <INCHI_KEY>
YUSWMAULDXZHPY-UHFFFAOYSA-N

> <FORMULA>
C30H18O10

> <MOLECULAR_WEIGHT>
538.4579

> <EXACT_MASS>
538.089996796

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
53.79739441243059

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
5.087357813333332

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.782843386868849

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.123570456671195

> <JCHEM_PKA_STRONGEST_BASIC>
-5.165329359563093

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
144.906

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amentoflavone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030832
     RDKit          3D
Amentoflavone
 58 63  0  0  0  0  0  0  0  0999 V2000
   -5.3541    2.4223   -2.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6433    1.8201   -1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5909    1.0051   -1.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747    0.3178   -1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6793   -0.5293   -1.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863   -0.7009   -2.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3478   -1.5048   -3.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134   -2.1525   -2.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809   -2.9828   -2.7467 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1503   -2.0062   -1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004   -2.7240   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024   -3.9961    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598   -4.6273   -0.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988   -4.6814    1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6738   -4.0969    1.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427   -4.8044    2.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742   -2.8245    1.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983   -2.1702    1.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9095   -2.6693    2.5829 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3199   -0.8964    1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4836   -0.2638    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227    1.0972   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046    1.8125    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699    3.0956   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792    3.6503   -1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2480    4.9335   -1.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697    2.9116   -1.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187    1.6600   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198   -0.9340    0.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455   -2.1449    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -1.2037   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167    0.4515    0.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0031    1.2129    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    1.2937    2.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1939    2.0715    2.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3766    2.1526    3.9721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0460    2.7843    1.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8838    2.7198    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7475    3.4408   -0.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8567    1.9281   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526    0.9451   -2.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9593   -0.2110   -3.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419   -1.6194   -4.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330   -3.1397   -3.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784   -4.1837   -0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843   -5.6762    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654   -4.6506    3.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074   -0.3732    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5478    1.4652    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8342    3.6715    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7704    5.0836   -2.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535    3.3115   -2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9736    1.0419   -1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010   -1.0783    0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096    0.7282    2.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798    2.8881    4.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8464    3.4031    2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7995    3.5257   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 21 29  1  0
 29 30  1  0
 10 31  2  0
  4 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40  2  1  0
 31  5  1  0
 40 33  1  0
 30 11  1  0
 30 17  2  0
 28 22  1  0
  3 41  1  0
  6 42  1  0
  7 43  1  0
  9 44  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 20 48  1  0
 23 49  1  0
 24 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 31 54  1  0
 34 55  1  0
 36 56  1  0
 37 57  1  0
 39 58  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  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1    4   13                                                       
CONECT    2    5   13                                                       
CONECT    3    6   14                                                       
CONECT    4    1   15                                                       
CONECT    5    2   15                                                       
CONECT    6    3   18                                                       
CONECT    7   14   17                                                       
CONECT    8   16   19                                                       
CONECT    9   16   26                                                       
CONECT   10   20   21                                                       
CONECT   11   22   25                                                       
CONECT   12   23   24                                                       
CONECT   13    1    2   24                                                  
CONECT   14    3    7   25                                                  
CONECT   15    4    5   31                                                  
CONECT   16    8    9   32                                                  
CONECT   17    7   18   27                                                  
CONECT   18    6   17   33                                                  
CONECT   19    8   28   34                                                  
CONECT   20   10   27   35                                                  
CONECT   21   10   29   36                                                  
CONECT   22   11   28   37                                                  
CONECT   23   12   29   38                                                  
CONECT   24   12   13   40                                                  
CONECT   25   11   14   39                                                  
CONECT   26    9   28   39                                                  
CONECT   27   17   20   30                                                  
CONECT   28   19   22   26                                                  
CONECT   29   21   23   30                                                  
CONECT   30   27   29   40                                                  
CONECT   31   15                                                            
CONECT   32   16                                                            
CONECT   33   18                                                            
CONECT   34   19                                                            
CONECT   35   20                                                            
CONECT   36   21                                                            
CONECT   37   22                                                            
CONECT   38   23                                                            
CONECT   39   25   26                                                       
CONECT   40   24   30                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

COMPND    HMDB0030832
HETATM    1  O1  UNL     1      -5.354   2.422  -2.295  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.643   1.820  -1.468  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.591   1.005  -1.913  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.775   0.318  -1.057  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.679  -0.529  -1.546  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.386  -0.701  -2.877  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.348  -1.505  -3.324  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.413  -2.153  -2.375  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.481  -2.983  -2.747  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.150  -2.006  -1.009  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.000  -2.724  -0.069  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.702  -3.996   0.360  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.460  -4.627  -0.122  1.00  0.00           O  
HETATM   14  C11 UNL     1       1.499  -4.681   1.248  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.674  -4.097   1.762  1.00  0.00           C  
HETATM   16  O4  UNL     1       3.443  -4.804   2.641  1.00  0.00           O  
HETATM   17  C13 UNL     1       2.974  -2.824   1.334  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.098  -2.170   1.778  1.00  0.00           C  
HETATM   19  O5  UNL     1       4.909  -2.669   2.583  1.00  0.00           O  
HETATM   20  C15 UNL     1       4.320  -0.896   1.296  1.00  0.00           C  
HETATM   21  C16 UNL     1       3.484  -0.264   0.407  1.00  0.00           C  
HETATM   22  C17 UNL     1       3.723   1.097  -0.107  1.00  0.00           C  
HETATM   23  C18 UNL     1       4.805   1.813   0.278  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.970   3.096  -0.248  1.00  0.00           C  
HETATM   25  C20 UNL     1       4.079   3.650  -1.135  1.00  0.00           C  
HETATM   26  O6  UNL     1       4.248   4.934  -1.658  1.00  0.00           O  
HETATM   27  C21 UNL     1       2.970   2.912  -1.527  1.00  0.00           C  
HETATM   28  C22 UNL     1       2.819   1.660  -1.007  1.00  0.00           C  
HETATM   29  O7  UNL     1       2.420  -0.934   0.012  1.00  0.00           O  
HETATM   30  C23 UNL     1       2.145  -2.145   0.427  1.00  0.00           C  
HETATM   31  C24 UNL     1      -0.883  -1.204  -0.630  1.00  0.00           C  
HETATM   32  O8  UNL     1      -3.017   0.452   0.217  1.00  0.00           O  
HETATM   33  C25 UNL     1      -4.003   1.213   0.689  1.00  0.00           C  
HETATM   34  C26 UNL     1      -4.184   1.294   2.062  1.00  0.00           C  
HETATM   35  C27 UNL     1      -5.194   2.071   2.579  1.00  0.00           C  
HETATM   36  O9  UNL     1      -5.377   2.153   3.972  1.00  0.00           O  
HETATM   37  C28 UNL     1      -6.046   2.784   1.786  1.00  0.00           C  
HETATM   38  C29 UNL     1      -5.884   2.720   0.385  1.00  0.00           C  
HETATM   39  O10 UNL     1      -6.747   3.441  -0.385  1.00  0.00           O  
HETATM   40  C30 UNL     1      -4.857   1.928  -0.130  1.00  0.00           C  
HETATM   41  H1  UNL     1      -3.453   0.945  -2.999  1.00  0.00           H  
HETATM   42  H2  UNL     1      -1.959  -0.211  -3.641  1.00  0.00           H  
HETATM   43  H3  UNL     1      -0.142  -1.619  -4.390  1.00  0.00           H  
HETATM   44  H4  UNL     1       1.733  -3.140  -3.690  1.00  0.00           H  
HETATM   45  H5  UNL     1      -1.078  -4.184  -0.767  1.00  0.00           H  
HETATM   46  H6  UNL     1       1.284  -5.676   1.596  1.00  0.00           H  
HETATM   47  H7  UNL     1       4.265  -4.651   3.129  1.00  0.00           H  
HETATM   48  H8  UNL     1       5.207  -0.373   1.643  1.00  0.00           H  
HETATM   49  H9  UNL     1       5.548   1.465   0.961  1.00  0.00           H  
HETATM   50  H10 UNL     1       5.834   3.671   0.058  1.00  0.00           H  
HETATM   51  H11 UNL     1       4.770   5.084  -2.525  1.00  0.00           H  
HETATM   52  H12 UNL     1       2.253   3.312  -2.217  1.00  0.00           H  
HETATM   53  H13 UNL     1       1.974   1.042  -1.278  1.00  0.00           H  
HETATM   54  H14 UNL     1      -1.101  -1.078   0.419  1.00  0.00           H  
HETATM   55  H15 UNL     1      -3.510   0.728   2.714  1.00  0.00           H  
HETATM   56  H16 UNL     1      -4.880   2.888   4.496  1.00  0.00           H  
HETATM   57  H17 UNL     1      -6.846   3.403   2.146  1.00  0.00           H  
HETATM   58  H18 UNL     1      -6.799   3.526  -1.335  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   40
CONECT    3    4    4   41
CONECT    4    5   32
CONECT    5    6    6   31
CONECT    6    7   42
CONECT    7    8    8   43
CONECT    8    9   10
CONECT    9   44
CONECT   10   11   31   31
CONECT   11   12   12   30
CONECT   12   13   14
CONECT   13   45
CONECT   14   15   15   46
CONECT   15   16   17
CONECT   16   47
CONECT   17   18   30   30
CONECT   18   19   19   20
CONECT   20   21   21   48
CONECT   21   22   29
CONECT   22   23   23   28
CONECT   23   24   49
CONECT   24   25   25   50
CONECT   25   26   27
CONECT   26   51
CONECT   27   28   28   52
CONECT   28   53
CONECT   29   30
CONECT   31   54
CONECT   32   33
CONECT   33   34   34   40
CONECT   34   35   55
CONECT   35   36   37   37
CONECT   36   56
CONECT   37   38   57
CONECT   38   39   40   40
CONECT   39   58
END

HMDB0030832
     RDKit          3D
Amentoflavone
 58 63  0  0  0  0  0  0  0  0999 V2000
   -5.3541    2.4223   -2.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6433    1.8201   -1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5909    1.0051   -1.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747    0.3178   -1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6793   -0.5293   -1.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863   -0.7009   -2.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3478   -1.5048   -3.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134   -2.1525   -2.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809   -2.9828   -2.7467 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1503   -2.0062   -1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004   -2.7240   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024   -3.9961    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598   -4.6273   -0.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988   -4.6814    1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6738   -4.0969    1.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427   -4.8044    2.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742   -2.8245    1.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983   -2.1702    1.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9095   -2.6693    2.5829 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3199   -0.8964    1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4836   -0.2638    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227    1.0972   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046    1.8125    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699    3.0956   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792    3.6503   -1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2480    4.9335   -1.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697    2.9116   -1.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187    1.6600   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198   -0.9340    0.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455   -2.1449    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -1.2037   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167    0.4515    0.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0031    1.2129    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    1.2937    2.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1939    2.0715    2.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3766    2.1526    3.9721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0460    2.7843    1.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8838    2.7198    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7475    3.4408   -0.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8567    1.9281   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526    0.9451   -2.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9593   -0.2110   -3.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419   -1.6194   -4.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330   -3.1397   -3.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784   -4.1837   -0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843   -5.6762    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654   -4.6506    3.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074   -0.3732    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5478    1.4652    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8342    3.6715    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7704    5.0836   -2.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535    3.3115   -2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9736    1.0419   -1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010   -1.0783    0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096    0.7282    2.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798    2.8881    4.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8464    3.4031    2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7995    3.5257   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 21 29  1  0
 29 30  1  0
 10 31  2  0
  4 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40  2  1  0
 31  5  1  0
 40 33  1  0
 30 11  1  0
 30 17  2  0
 28 22  1  0
  3 41  1  0
  6 42  1  0
  7 43  1  0
  9 44  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 20 48  1  0
 23 49  1  0
 24 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 31 54  1  0
 34 55  1  0
 36 56  1  0
 37 57  1  0
 39 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3',8''-Biapigenin	ChEBI
8-(5-(5,7-Dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	ChEBI
Didemethyl-ginkgetin	ChEBI
3',8-Bi[4',5,7-trihydroxyflavone]	HMDB
4',4''',5,5'',7,7''-hexahydroxy-3''',8-biflavone, 8ci	HMDB
4',5,7-Trihydroxyflavone(3'->8)-4',5,7-trihydroxyflavone	HMDB

Chemical Formula

C₃₀H₁₈O₁₀

Average Molecular Weight

538.4579

Monoisotopic Molecular Weight

538.089996796

IUPAC Name

8-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

Traditional Name

amentoflavone

CAS Registry Number

1617-53-4

SMILES

OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C(=C2O1)C1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H

InChI Key

YUSWMAULDXZHPY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

Bi- and polyflavonoid skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

ring assembly (CHEBI:2631 )
biflavonoid (CHEBI:2631 )
hydroxyflavone (CHEBI:2631 )
Biflavonoids and polyflavonoids (C10018 )
Biflavonoids and polyflavonoids (LMPK12040009 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030832)
Cell membrane (HMDB: HMDB0030832)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030832)

Source

Endogenous

Endogenous (HMDB: HMDB0030832)

Plant

Plant (HMDB: HMDB0030832)

Exogenous

Food

Food (HMDB: HMDB0030832)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0030832)

Process

Not Available

Role

Biological role

Anti-inflammatory (HMDB: HMDB0030832)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	300 °C	Not Available
Boiling Point	910.00 to 911.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.033 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.492 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Baker	217.228	30932474
[M+H]+	Baker	230.164	30932474
[M-H]-	Not Available	217.228	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001939
[M+H]+	Not Available	230.164	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001939

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0072 g/L	ALOGPS
logP	4.49	ALOGPS
logP	5.09	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	6.12	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	144.91 m³·mol⁻¹	ChemAxon
Polarizability	53.8 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	214.525	30932474
DeepCCS	[M-H]-	212.63	30932474
DeepCCS	[M-2H]-	245.87	30932474
DeepCCS	[M+Na]+	220.273	30932474
AllCCS	[M+H]+	233.4	32859911
AllCCS	[M+H-H2O]+	231.2	32859911
AllCCS	[M+NH4]+	235.4	32859911
AllCCS	[M+Na]+	235.9	32859911
AllCCS	[M-H]-	216.3	32859911
AllCCS	[M+Na-2H]-	217.1	32859911
AllCCS	[M+HCOO]-	218.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Amentoflavone	OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C(=C2O1)C1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1	7928.3	Standard polar	33892256
Amentoflavone	OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C(=C2O1)C1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1	3916.6	Standard non polar	33892256
Amentoflavone	OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C(=C2O1)C1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1	5842.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Amentoflavone,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O)C=C6O5)=CC=C4O)=C3O2)C=C1	5810.5	Semi standard non polar	33892256
Amentoflavone,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C(C2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5734.7	Semi standard non polar	33892256
Amentoflavone,1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1=CC(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5770.8	Semi standard non polar	33892256
Amentoflavone,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1C1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=CC2=O	5734.0	Semi standard non polar	33892256
Amentoflavone,1TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)=C1)O2	5716.5	Semi standard non polar	33892256
Amentoflavone,1TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(C4=C(O)C=C(O)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	5793.9	Semi standard non polar	33892256
Amentoflavone,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O)C=C6O5)=CC=C4O)=C3O2)C=C1	5680.7	Semi standard non polar	33892256
Amentoflavone,2TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5686.6	Semi standard non polar	33892256
Amentoflavone,2TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(C4=C(O[Si](C)(C)C)C=C(O)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	5752.2	Semi standard non polar	33892256
Amentoflavone,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1C1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=CC2=O	5704.8	Semi standard non polar	33892256
Amentoflavone,2TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1C1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=CC2=O	5640.5	Semi standard non polar	33892256
Amentoflavone,2TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(C4=C(O)C=C(O)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	5700.8	Semi standard non polar	33892256
Amentoflavone,2TMS,isomer #15	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(C4=C(O)C=C(O)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	5681.7	Semi standard non polar	33892256
Amentoflavone,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O)C=C6O5)=CC=C4O)=C3O2)C=C1	5735.5	Semi standard non polar	33892256
Amentoflavone,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O[Si](C)(C)C)C=C(O)C=C6O5)=CC=C4O)=C3O2)C=C1	5670.2	Semi standard non polar	33892256
Amentoflavone,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O[Si](C)(C)C)C=C6O5)=CC=C4O)=C3O2)C=C1	5740.3	Semi standard non polar	33892256
Amentoflavone,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O)C=C6O5)=CC=C4O[Si](C)(C)C)=C3O2)C=C1	5683.5	Semi standard non polar	33892256
Amentoflavone,2TMS,isomer #6	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1=CC(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5695.6	Semi standard non polar	33892256
Amentoflavone,2TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C(C3=C(O)C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)=C1)O2	5624.3	Semi standard non polar	33892256
Amentoflavone,2TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(C4=C(O)C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	5691.8	Semi standard non polar	33892256
Amentoflavone,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1C1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=CC2=O	5644.7	Semi standard non polar	33892256
Amentoflavone,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O)C=C6O5)=CC=C4O)=C3O2)C=C1	5517.5	Semi standard non polar	33892256
Amentoflavone,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O[Si](C)(C)C)C=C6O5)=CC=C4O[Si](C)(C)C)=C3O2)C=C1	5503.7	Semi standard non polar	33892256
Amentoflavone,3TMS,isomer #11	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5486.1	Semi standard non polar	33892256
Amentoflavone,3TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	5550.5	Semi standard non polar	33892256
Amentoflavone,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=CC2=O	5496.8	Semi standard non polar	33892256
Amentoflavone,3TMS,isomer #14	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(C4=C(O)C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	5501.1	Semi standard non polar	33892256
Amentoflavone,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1C1=C(O)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=CC2=O	5446.7	Semi standard non polar	33892256
Amentoflavone,3TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(C4=C(O)C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	5509.0	Semi standard non polar	33892256
Amentoflavone,3TMS,isomer #17	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(C4=C(O[Si](C)(C)C)C=C(O)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	5531.3	Semi standard non polar	33892256
Amentoflavone,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1C1=C(O[Si](C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=CC2=O	5481.3	Semi standard non polar	33892256
Amentoflavone,3TMS,isomer #19	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(C4=C(O[Si](C)(C)C)C=C(O)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	5544.8	Semi standard non polar	33892256
Amentoflavone,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O[Si](C)(C)C)C=C(O)C=C6O5)=CC=C4O)=C3O2)C=C1	5463.3	Semi standard non polar	33892256
Amentoflavone,3TMS,isomer #20	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(C4=C(O)C=C(O)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	5487.2	Semi standard non polar	33892256
Amentoflavone,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O[Si](C)(C)C)C=C6O5)=CC=C4O)=C3O2)C=C1	5530.2	Semi standard non polar	33892256
Amentoflavone,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O)C=C6O5)=CC=C4O[Si](C)(C)C)=C3O2)C=C1	5463.8	Semi standard non polar	33892256
Amentoflavone,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4=CC(C5=CC(=O)C6=C(O[Si](C)(C)C)C=C(O)C=C6O5)=CC=C4O)=C3O2)C=C1	5496.3	Semi standard non polar	33892256
Amentoflavone,3TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O[Si](C)(C)C)C=C6O5)=CC=C4O)=C3O2)C=C1	5564.5	Semi standard non polar	33892256
Amentoflavone,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O)C=C6O5)=CC=C4O[Si](C)(C)C)=C3O2)C=C1	5498.0	Semi standard non polar	33892256
Amentoflavone,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C6O5)=CC=C4O)=C3O2)C=C1	5504.1	Semi standard non polar	33892256
Amentoflavone,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O[Si](C)(C)C)C=C(O)C=C6O5)=CC=C4O[Si](C)(C)C)=C3O2)C=C1	5440.1	Semi standard non polar	33892256
Amentoflavone,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4=CC(C5=CC(=O)C6=C(O[Si](C)(C)C)C=C(O)C=C6O5)=CC=C4O)=C3O2)C=C1	5364.2	Semi standard non polar	33892256
Amentoflavone,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C6O5)=CC=C4O[Si](C)(C)C)=C3O2)C=C1	5339.5	Semi standard non polar	33892256
Amentoflavone,4TMS,isomer #11	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	5393.5	Semi standard non polar	33892256
Amentoflavone,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=CC2=O	5346.8	Semi standard non polar	33892256
Amentoflavone,4TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	5395.3	Semi standard non polar	33892256
Amentoflavone,4TMS,isomer #14	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(C4=C(O)C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	5354.7	Semi standard non polar	33892256
Amentoflavone,4TMS,isomer #15	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(C4=C(O[Si](C)(C)C)C=C(O)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	5369.6	Semi standard non polar	33892256
Amentoflavone,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O[Si](C)(C)C)C=C6O5)=CC=C4O)=C3O2)C=C1	5410.5	Semi standard non polar	33892256
Amentoflavone,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O)C=C6O5)=CC=C4O[Si](C)(C)C)=C3O2)C=C1	5365.5	Semi standard non polar	33892256
Amentoflavone,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C6O5)=CC=C4O)=C3O2)C=C1	5364.0	Semi standard non polar	33892256
Amentoflavone,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O[Si](C)(C)C)C=C(O)C=C6O5)=CC=C4O[Si](C)(C)C)=C3O2)C=C1	5321.2	Semi standard non polar	33892256
Amentoflavone,4TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O[Si](C)(C)C)C=C6O5)=CC=C4O[Si](C)(C)C)=C3O2)C=C1	5362.0	Semi standard non polar	33892256
Amentoflavone,4TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4=CC(C5=CC(=O)C6=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C6O5)=CC=C4O)=C3O2)C=C1	5381.7	Semi standard non polar	33892256
Amentoflavone,4TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4=CC(C5=CC(=O)C6=C(O[Si](C)(C)C)C=C(O)C=C6O5)=CC=C4O[Si](C)(C)C)=C3O2)C=C1	5336.3	Semi standard non polar	33892256
Amentoflavone,4TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O[Si](C)(C)C)C=C6O5)=CC=C4O[Si](C)(C)C)=C3O2)C=C1	5379.8	Semi standard non polar	33892256
Amentoflavone,5TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4=CC(C5=CC(=O)C6=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C6O5)=CC=C4O)=C3O2)C=C1	5222.5	Semi standard non polar	33892256
Amentoflavone,5TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4=CC(C5=CC(=O)C6=C(O[Si](C)(C)C)C=C(O)C=C6O5)=CC=C4O[Si](C)(C)C)=C3O2)C=C1	5174.9	Semi standard non polar	33892256
Amentoflavone,5TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O[Si](C)(C)C)C=C6O5)=CC=C4O[Si](C)(C)C)=C3O2)C=C1	5218.8	Semi standard non polar	33892256
Amentoflavone,5TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C6O5)=CC=C4O[Si](C)(C)C)=C3O2)C=C1	5189.1	Semi standard non polar	33892256
Amentoflavone,5TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4=CC(C5=CC(=O)C6=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C6O5)=CC=C4O[Si](C)(C)C)=C3O2)C=C1	5201.4	Semi standard non polar	33892256
Amentoflavone,5TMS,isomer #6	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	5197.7	Semi standard non polar	33892256
Amentoflavone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O)C=C6O5)=CC=C4O)=C3O2)C=C1	6020.7	Semi standard non polar	33892256
Amentoflavone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5962.5	Semi standard non polar	33892256
Amentoflavone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1=CC(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	6001.4	Semi standard non polar	33892256
Amentoflavone,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1C1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=CC2=O	5972.0	Semi standard non polar	33892256
Amentoflavone,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)=C1)O2	5947.9	Semi standard non polar	33892256
Amentoflavone,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(C4=C(O)C=C(O)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	6005.3	Semi standard non polar	33892256
Amentoflavone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O)C=C6O5)=CC=C4O)=C3O2)C=C1	6161.0	Semi standard non polar	33892256
Amentoflavone,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	6140.0	Semi standard non polar	33892256
Amentoflavone,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	6201.3	Semi standard non polar	33892256
Amentoflavone,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=CC2=O	6146.9	Semi standard non polar	33892256
Amentoflavone,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1C1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=CC2=O	6103.7	Semi standard non polar	33892256
Amentoflavone,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(C4=C(O)C=C(O)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	6163.6	Semi standard non polar	33892256
Amentoflavone,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(C4=C(O)C=C(O)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	6153.9	Semi standard non polar	33892256
Amentoflavone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O)C=C6O5)=CC=C4O)=C3O2)C=C1	6178.7	Semi standard non polar	33892256
Amentoflavone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C6O5)=CC=C4O)=C3O2)C=C1	6139.7	Semi standard non polar	33892256
Amentoflavone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C6O5)=CC=C4O)=C3O2)C=C1	6196.5	Semi standard non polar	33892256
Amentoflavone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O)C=C6O5)=CC=C4O[Si](C)(C)C(C)(C)C)=C3O2)C=C1	6138.3	Semi standard non polar	33892256
Amentoflavone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1=CC(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	6151.8	Semi standard non polar	33892256
Amentoflavone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C(C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)=C1)O2	6116.9	Semi standard non polar	33892256
Amentoflavone,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	6176.9	Semi standard non polar	33892256
Amentoflavone,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=CC2=O	6123.0	Semi standard non polar	33892256
Amentoflavone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O)C=C6O5)=CC=C4O)=C3O2)C=C1	6249.6	Semi standard non polar	33892256
Amentoflavone,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C6O5)=CC=C4O[Si](C)(C)C(C)(C)C)=C3O2)C=C1	6259.4	Semi standard non polar	33892256
Amentoflavone,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	6182.8	Semi standard non polar	33892256
Amentoflavone,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(C4=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	6254.8	Semi standard non polar	33892256
Amentoflavone,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1C1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=CC2=O	6213.1	Semi standard non polar	33892256
Amentoflavone,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	6209.1	Semi standard non polar	33892256
Amentoflavone,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(C1=CC=C(O)C=C1)=CC2=O	6181.1	Semi standard non polar	33892256
Amentoflavone,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	6248.0	Semi standard non polar	33892256
Amentoflavone,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	6227.0	Semi standard non polar	33892256
Amentoflavone,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=CC2=O	6192.5	Semi standard non polar	33892256
Amentoflavone,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	6257.5	Semi standard non polar	33892256
Amentoflavone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C6O5)=CC=C4O)=C3O2)C=C1	6221.4	Semi standard non polar	33892256
Amentoflavone,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(C4=C(O)C=C(O)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1	6209.3	Semi standard non polar	33892256
Amentoflavone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C6O5)=CC=C4O)=C3O2)C=C1	6282.9	Semi standard non polar	33892256
Amentoflavone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O)C=C6O5)=CC=C4O[Si](C)(C)C(C)(C)C)=C3O2)C=C1	6229.6	Semi standard non polar	33892256
Amentoflavone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C4=CC(C5=CC(=O)C6=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C6O5)=CC=C4O)=C3O2)C=C1	6232.6	Semi standard non polar	33892256
Amentoflavone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C6O5)=CC=C4O)=C3O2)C=C1	6292.7	Semi standard non polar	33892256
Amentoflavone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C4=CC(C5=CC(=O)C6=C(O)C=C(O)C=C6O5)=CC=C4O[Si](C)(C)C(C)(C)C)=C3O2)C=C1	6235.8	Semi standard non polar	33892256
Amentoflavone,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C6O5)=CC=C4O)=C3O2)C=C1	6245.4	Semi standard non polar	33892256
Amentoflavone,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4=CC(C5=CC(=O)C6=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C6O5)=CC=C4O[Si](C)(C)C(C)(C)C)=C3O2)C=C1	6207.3	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 - Amentoflavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0c09-0200490000-63358733c6bb47bf6a40	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amentoflavone GC-MS (2 TMS) - 70eV, Positive	splash10-014r-1200009000-9c92f959ae5bf7dabc00	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amentoflavone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amentoflavone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amentoflavone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amentoflavone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amentoflavone GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amentoflavone GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amentoflavone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amentoflavone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amentoflavone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amentoflavone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amentoflavone GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amentoflavone GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amentoflavone GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amentoflavone GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amentoflavone GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amentoflavone GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amentoflavone GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amentoflavone GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amentoflavone GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amentoflavone GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amentoflavone GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amentoflavone GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amentoflavone GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Amentoflavone LC-ESI-QTOF , positive-QTOF	splash10-000i-0000090000-a2ad9524a4b5b2c3f42f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Amentoflavone LC-ESI-QTOF , positive-QTOF	splash10-000i-0000090000-e1b205013e032e02da57	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Amentoflavone LC-ESI-QTOF , positive-QTOF	splash10-000i-0000090000-3d45e3164b8d5d4877f0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Amentoflavone LC-ESI-QTOF , positive-QTOF	splash10-000i-0002390000-dbb1987153fe31c83ecd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Amentoflavone LC-ESI-ITFT , positive-QTOF	splash10-0udi-0003900000-2d367fc9a6536b2cb27c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Amentoflavone LC-ESI-ITFT , positive-QTOF	splash10-0udi-0003900000-af93fe7c4b3d9b1dd498	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Amentoflavone LC-ESI-ITFT , positive-QTOF	splash10-0udi-0003900000-023b65180070d0844e7b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Amentoflavone LC-ESI-ITFT , positive-QTOF	splash10-0udi-0003900000-25032f63ef80927e4582	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Amentoflavone 30V, Positive-QTOF	splash10-000i-0002290000-58dd7c9ea4ff5b3ed2fd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Amentoflavone 15V, Positive-QTOF	splash10-000i-0000090000-4d426e74baa5c7e43372	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Amentoflavone 10V, Positive-QTOF	splash10-000i-0000090000-981cc2adc9ad1f7b4f1c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Amentoflavone 20V, Positive-QTOF	splash10-000i-0000090000-f48440cacf23204e20a9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Amentoflavone 30V, Positive-QTOF	splash10-000i-0002390000-c75ff1b041be4031b345	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Amentoflavone 35V, Positive-QTOF	splash10-0udi-0003900000-65727c51ba90f56a2558	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Amentoflavone 45V, Positive-QTOF	splash10-0udi-0003900000-80d4d3ca560a9ff8a95b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Amentoflavone 55V, Positive-QTOF	splash10-0udi-0003900000-4d82102034bd63b4bd80	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amentoflavone 10V, Negative-QTOF	splash10-000i-0000090000-631b14a2bc03068132c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amentoflavone 20V, Negative-QTOF	splash10-000i-0000190000-5964bc41496f1188a3b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amentoflavone 40V, Negative-QTOF	splash10-016r-5726940000-fa1d5c1697d66a7d066c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amentoflavone 10V, Negative-QTOF	splash10-000i-0000090000-e053cb42f647783b64b5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amentoflavone 20V, Negative-QTOF	splash10-000i-0000090000-b8024380be98fbf9de2d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amentoflavone 40V, Negative-QTOF	splash10-014i-3918840000-1f33cb678ad4c0764a28	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amentoflavone 10V, Positive-QTOF	splash10-000i-0000090000-595f2028bc04129bb51b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amentoflavone 20V, Positive-QTOF	splash10-0079-0000190000-0cf207dcedb3a61b05e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amentoflavone 40V, Positive-QTOF	splash10-0ul0-4938860000-d61d32f383bfdc33f0fd	2016-08-03	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Amentoflavone

METLIN ID

Not Available

PubChem Compound

5281600

PDB ID

Not Available

ChEBI ID

2631

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1654031

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Tarallo V, Lepore L, Marcellini M, Dal Piaz F, Tudisco L, Ponticelli S, Lund FW, Roepstorff P, Orlandi A, Pisano C, De Tommasi N, De Falco S: The biflavonoid amentoflavone inhibits neovascularization preventing the activity of proangiogenic vascular endothelial growth factors. J Biol Chem. 2011 Jun 3;286(22):19641-51. doi: 10.1074/jbc.M110.186239. Epub 2011 Apr 6. [PubMed:21471210 ]
Kim HK, Son KH, Chang HW, Kang SS, Kim HP: Amentoflavone, a plant biflavone: a new potential anti-inflammatory agent. Arch Pharm Res. 1998 Aug;21(4):406-10. [PubMed:9875467 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Amentoflavone → 6-[(2-{3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-4-hydroxyphenyl}-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Amentoflavone → 6-[(2-{3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-4-hydroxyphenyl}-7-hydroxy-4-oxo-4H-chromen-5-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Amentoflavone → 6-{2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Amentoflavone → 6-({8-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Amentoflavone → 6-({8-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl]-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Amentoflavone → 6-(4-{8-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-4-oxo-4H-chromen-2-yl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Showing metabocard for Amentoflavone (HMDB0030832)

MOL for HMDB0030832 (Amentoflavone)

3D MOL for HMDB0030832 (Amentoflavone)

3D SDF for HMDB0030832 (Amentoflavone)

3D-SDF for HMDB0030832 (Amentoflavone)

PDB for HMDB0030832 (Amentoflavone)

3D PDB for HMDB0030832 (Amentoflavone)

SMILES for HMDB0030832 (Amentoflavone)

INCHI for HMDB0030832 (Amentoflavone)

Structure for HMDB0030832 (Amentoflavone)

3D Structure for HMDB0030832 (Amentoflavone)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions