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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:13:39 UTC

Update Date

2022-03-07 02:55:58 UTC

HMDB ID

HMDB0038879

Secondary Accession Numbers

HMDB38879

Metabolite Identification

Common Name

Albanin E

Description

Albanin E belongs to the class of organic compounds known as 6-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 6-position. Thus, albanin e is considered to be a flavonoid. Albanin E has been detected, but not quantified in, fruits. This could make albanin e a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Albanin E.

Structure

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


  Mrv0541 05061310432D          

 31 33  0  0  0  0            999 V2000
   -4.2868    0.8250    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
   -0.7145    2.0625    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    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
    5.7158   -1.6500    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
    4.2868    0.8250    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
   -0.7145    1.2375    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
    5.0013   -0.4125    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
    5.0013   -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
    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
    2.8579    0.0000    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
    2.1434    1.2375    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
    4.2868   -1.6500    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
    3.5724    2.0625    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
    3.5724   -0.4125    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
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  5  2  0  0  0  0
 15  3  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  2  0  0  0  0
 16  8  1  0  0  0  0
 16 11  2  0  0  0  0
 17 10  1  0  0  0  0
 18  9  1  0  0  0  0
 19 11  1  0  0  0  0
 19 17  2  0  0  0  0
 20 12  2  0  0  0  0
 20 18  1  0  0  0  0
 21 13  1  0  0  0  0
 22 13  2  0  0  0  0
 22 17  1  0  0  0  0
 23 12  1  0  0  0  0
 24 21  1  0  0  0  0
 24 23  2  0  0  0  0
 25 18  2  0  0  0  0
 25 24  1  0  0  0  0
 26 16  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  2  0  0  0  0
 30 25  1  0  0  0  0
 31 22  1  0  0  0  0
 31 23  1  0  0  0  0
M  END

HMDB0038879
     RDKit          3D
Albanin E
 57 59  0  0  0  0  0  0  0  0999 V2000
    7.3131    1.3133   -1.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812    0.0808   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2418   -1.2360   -1.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072    0.1497   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4473    1.4718    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9603    1.5599    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2054    0.5123    0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2990    0.3928    2.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288   -0.3525    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603   -1.4107    0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141   -1.1861    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2839   -1.5371   -0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443   -2.1071   -1.6749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093   -1.3269   -1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859   -0.7589   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413   -0.5656   -0.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157   -0.0347    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9738    0.1048   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2632   -0.3458   -1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5179   -0.2427   -1.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5372    0.3120   -1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8028    0.4163   -1.6750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3214    0.7702    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0198    0.6484    0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8371    1.1147    1.9209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2298    0.3511    1.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8763    0.1544    2.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5505    0.5139    3.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792   -0.4020    1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532   -0.6086    1.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270   -0.2775    2.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9529    1.0386   -2.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.9581   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4232    1.8936   -2.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1112   -1.1106   -2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3890   -1.7026   -2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5422   -1.8384   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5352   -0.7653    0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7401    1.6120    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9028    2.3016   -0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7462    1.4411   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856    2.5769    0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798   -0.6159    2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961    0.7892    2.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374    1.0641    2.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.2644   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -2.4295    0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180   -1.3828    1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -2.3619   -2.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358   -1.5946   -1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4584   -0.7779   -1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7474   -0.5862   -2.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4496   -0.3521   -1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1129    1.2130    0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5744    1.5113    2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8912    0.7889    2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5117    0.1193    3.4350 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
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 17 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 30 11  1  0
 29 15  1  0
 24 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 13 49  1  0
 14 50  1  0
 19 51  1  0
 20 52  1  0
 22 53  1  0
 23 54  1  0
 25 55  1  0
 26 56  1  0
 31 57  1  0
M  END


  Mrv0541 05061310432D          

 31 33  0  0  0  0            999 V2000
   -4.2868    0.8250    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
   -0.7145    2.0625    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    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
    5.7158   -1.6500    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
    4.2868    0.8250    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
   -0.7145    1.2375    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
    5.0013   -0.4125    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
    5.0013   -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
    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
    2.8579    0.0000    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
    2.1434    1.2375    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
    4.2868   -1.6500    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
    3.5724    2.0625    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
    3.5724   -0.4125    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
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  5  2  0  0  0  0
 15  3  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  2  0  0  0  0
 16  8  1  0  0  0  0
 16 11  2  0  0  0  0
 17 10  1  0  0  0  0
 18  9  1  0  0  0  0
 19 11  1  0  0  0  0
 19 17  2  0  0  0  0
 20 12  2  0  0  0  0
 20 18  1  0  0  0  0
 21 13  1  0  0  0  0
 22 13  2  0  0  0  0
 22 17  1  0  0  0  0
 23 12  1  0  0  0  0
 24 21  1  0  0  0  0
 24 23  2  0  0  0  0
 25 18  2  0  0  0  0
 25 24  1  0  0  0  0
 26 16  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  2  0  0  0  0
 30 25  1  0  0  0  0
 31 22  1  0  0  0  0
 31 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038879

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C\CC1=C(O)C2=C(OC(=CC2=O)C2=C(O)C=C(O)C=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O6/c1-14(2)5-4-6-15(3)7-9-18-20(28)12-23-24(25(18)30)21(29)13-22(31-23)17-10-8-16(26)11-19(17)27/h5,7-8,10-13,26-28,30H,4,6,9H2,1-3H3/b15-7+

> <INCHI_KEY>
CNACUOPDTBOMCZ-VIZOYTHASA-N

> <FORMULA>
C25H26O6

> <MOLECULAR_WEIGHT>
422.4703

> <EXACT_MASS>
422.172938564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.70802283886549

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
5.791405086333334

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.130060711844159

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.442483013886021

> <JCHEM_PKA_STRONGEST_BASIC>
-5.2270867098574465

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
122.94019999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
albanin E

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038879
     RDKit          3D
Albanin E
 57 59  0  0  0  0  0  0  0  0999 V2000
    7.3131    1.3133   -1.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812    0.0808   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2418   -1.2360   -1.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072    0.1497   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4473    1.4718    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9603    1.5599    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2054    0.5123    0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2990    0.3928    2.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288   -0.3525    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603   -1.4107    0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141   -1.1861    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2839   -1.5371   -0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443   -2.1071   -1.6749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093   -1.3269   -1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859   -0.7589   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413   -0.5656   -0.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157   -0.0347    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9738    0.1048   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2632   -0.3458   -1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5179   -0.2427   -1.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5372    0.3120   -1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8028    0.4163   -1.6750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3214    0.7702    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0198    0.6484    0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8371    1.1147    1.9209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2298    0.3511    1.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8763    0.1544    2.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5505    0.5139    3.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792   -0.4020    1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532   -0.6086    1.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270   -0.2775    2.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9529    1.0386   -2.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.9581   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4232    1.8936   -2.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1112   -1.1106   -2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3890   -1.7026   -2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5422   -1.8384   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5352   -0.7653    0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7401    1.6120    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9028    2.3016   -0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7462    1.4411   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856    2.5769    0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798   -0.6159    2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961    0.7892    2.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374    1.0641    2.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.2644   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -2.4295    0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180   -1.3828    1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -2.3619   -2.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358   -1.5946   -1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4584   -0.7779   -1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7474   -0.5862   -2.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4496   -0.3521   -1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1129    1.2130    0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5744    1.5113    2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8912    0.7889    2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5117    0.1193    3.4350 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
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 17 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 30 11  1  0
 29 15  1  0
 24 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 13 49  1  0
 14 50  1  0
 19 51  1  0
 20 52  1  0
 22 53  1  0
 23 54  1  0
 25 55  1  0
 26 56  1  0
 31 57  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -2.310   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       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   1.540   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      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4    5    6                                                       
CONECT    5    4   14                                                       
CONECT    6    4   15                                                       
CONECT    7    9   15                                                       
CONECT    8   10   16                                                       
CONECT    9    7   18                                                       
CONECT   10    8   17                                                       
CONECT   11   16   19                                                       
CONECT   12   20   23                                                       
CONECT   13   21   22                                                       
CONECT   14    1    2    5                                                  
CONECT   15    3    6    7                                                  
CONECT   16    8   11   26                                                  
CONECT   17   10   19   22                                                  
CONECT   18    9   20   25                                                  
CONECT   19   11   17   27                                                  
CONECT   20   12   18   28                                                  
CONECT   21   13   24   29                                                  
CONECT   22   13   17   31                                                  
CONECT   23   12   24   31                                                  
CONECT   24   21   23   25                                                  
CONECT   25   18   24   30                                                  
CONECT   26   16                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29   21                                                            
CONECT   30   25                                                            
CONECT   31   22   23                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0038879
HETATM    1  C1  UNL     1       7.313   1.313  -1.885  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.781   0.081  -1.260  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.242  -1.236  -1.755  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.907   0.150  -0.273  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.447   1.472   0.222  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.960   1.560   0.042  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.205   0.512   0.779  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.299   0.393   2.278  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.429  -0.352   0.136  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.660  -1.411   0.838  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.214  -1.186   0.506  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.284  -1.537  -0.719  1.00  0.00           C  
HETATM   13  O1  UNL     1       0.544  -2.107  -1.675  1.00  0.00           O  
HETATM   14  C13 UNL     1      -1.609  -1.327  -1.009  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.486  -0.759  -0.089  1.00  0.00           C  
HETATM   16  O2  UNL     1      -3.741  -0.566  -0.380  1.00  0.00           O  
HETATM   17  C15 UNL     1      -4.616  -0.035   0.446  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.974   0.105  -0.049  1.00  0.00           C  
HETATM   19  C17 UNL     1      -6.263  -0.346  -1.352  1.00  0.00           C  
HETATM   20  C18 UNL     1      -7.518  -0.243  -1.882  1.00  0.00           C  
HETATM   21  C19 UNL     1      -8.537   0.312  -1.141  1.00  0.00           C  
HETATM   22  O3  UNL     1      -9.803   0.416  -1.675  1.00  0.00           O  
HETATM   23  C20 UNL     1      -8.321   0.770   0.134  1.00  0.00           C  
HETATM   24  C21 UNL     1      -7.020   0.648   0.647  1.00  0.00           C  
HETATM   25  O4  UNL     1      -6.837   1.115   1.921  1.00  0.00           O  
HETATM   26  C22 UNL     1      -4.230   0.351   1.690  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.876   0.154   2.034  1.00  0.00           C  
HETATM   28  O5  UNL     1      -2.551   0.514   3.173  1.00  0.00           O  
HETATM   29  C24 UNL     1      -1.979  -0.402   1.157  1.00  0.00           C  
HETATM   30  C25 UNL     1      -0.653  -0.609   1.457  1.00  0.00           C  
HETATM   31  O6  UNL     1      -0.127  -0.278   2.648  1.00  0.00           O  
HETATM   32  H1  UNL     1       7.953   1.039  -2.736  1.00  0.00           H  
HETATM   33  H2  UNL     1       7.859   1.958  -1.163  1.00  0.00           H  
HETATM   34  H3  UNL     1       6.423   1.894  -2.243  1.00  0.00           H  
HETATM   35  H4  UNL     1       8.111  -1.111  -2.454  1.00  0.00           H  
HETATM   36  H5  UNL     1       6.389  -1.703  -2.307  1.00  0.00           H  
HETATM   37  H6  UNL     1       7.542  -1.838  -0.871  1.00  0.00           H  
HETATM   38  H7  UNL     1       5.535  -0.765   0.164  1.00  0.00           H  
HETATM   39  H8  UNL     1       5.740   1.612   1.298  1.00  0.00           H  
HETATM   40  H9  UNL     1       5.903   2.302  -0.321  1.00  0.00           H  
HETATM   41  H10 UNL     1       3.746   1.441  -1.029  1.00  0.00           H  
HETATM   42  H11 UNL     1       3.586   2.577   0.352  1.00  0.00           H  
HETATM   43  H12 UNL     1       3.580  -0.616   2.601  1.00  0.00           H  
HETATM   44  H13 UNL     1       2.396   0.789   2.771  1.00  0.00           H  
HETATM   45  H14 UNL     1       4.137   1.064   2.626  1.00  0.00           H  
HETATM   46  H15 UNL     1       2.366  -0.264  -0.958  1.00  0.00           H  
HETATM   47  H16 UNL     1       1.954  -2.429   0.515  1.00  0.00           H  
HETATM   48  H17 UNL     1       1.818  -1.383   1.932  1.00  0.00           H  
HETATM   49  H18 UNL     1       0.165  -2.362  -2.574  1.00  0.00           H  
HETATM   50  H19 UNL     1      -2.036  -1.595  -1.972  1.00  0.00           H  
HETATM   51  H20 UNL     1      -5.458  -0.778  -1.922  1.00  0.00           H  
HETATM   52  H21 UNL     1      -7.747  -0.586  -2.879  1.00  0.00           H  
HETATM   53  H22 UNL     1     -10.450  -0.352  -1.538  1.00  0.00           H  
HETATM   54  H23 UNL     1      -9.113   1.213   0.739  1.00  0.00           H  
HETATM   55  H24 UNL     1      -7.574   1.511   2.443  1.00  0.00           H  
HETATM   56  H25 UNL     1      -4.891   0.789   2.412  1.00  0.00           H  
HETATM   57  H26 UNL     1      -0.512   0.119   3.435  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4    4
CONECT    3   35   36   37
CONECT    4    5   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8    9    9
CONECT    8   43   44   45
CONECT    9   10   46
CONECT   10   11   47   48
CONECT   11   12   12   30
CONECT   12   13   14
CONECT   13   49
CONECT   14   15   15   50
CONECT   15   16   29
CONECT   16   17
CONECT   17   18   26   26
CONECT   18   19   19   24
CONECT   19   20   51
CONECT   20   21   21   52
CONECT   21   22   23
CONECT   22   53
CONECT   23   24   24   54
CONECT   24   25
CONECT   25   55
CONECT   26   27   56
CONECT   27   28   28   29
CONECT   29   30   30
CONECT   30   31
CONECT   31   57
END

HMDB0038879
     RDKit          3D
Albanin E
 57 59  0  0  0  0  0  0  0  0999 V2000
    7.3131    1.3133   -1.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812    0.0808   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2418   -1.2360   -1.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072    0.1497   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4473    1.4718    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9603    1.5599    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2054    0.5123    0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2990    0.3928    2.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288   -0.3525    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603   -1.4107    0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141   -1.1861    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2839   -1.5371   -0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443   -2.1071   -1.6749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093   -1.3269   -1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859   -0.7589   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413   -0.5656   -0.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157   -0.0347    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9738    0.1048   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2632   -0.3458   -1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5179   -0.2427   -1.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5372    0.3120   -1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8028    0.4163   -1.6750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3214    0.7702    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0198    0.6484    0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8371    1.1147    1.9209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2298    0.3511    1.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8763    0.1544    2.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5505    0.5139    3.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792   -0.4020    1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532   -0.6086    1.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270   -0.2775    2.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9529    1.0386   -2.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.9581   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4232    1.8936   -2.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1112   -1.1106   -2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3890   -1.7026   -2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5422   -1.8384   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5352   -0.7653    0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7401    1.6120    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9028    2.3016   -0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7462    1.4411   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856    2.5769    0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798   -0.6159    2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961    0.7892    2.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374    1.0641    2.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.2644   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -2.4295    0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180   -1.3828    1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -2.3619   -2.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358   -1.5946   -1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4584   -0.7779   -1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7474   -0.5862   -2.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4496   -0.3521   -1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1129    1.2130    0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5744    1.5113    2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8912    0.7889    2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5117    0.1193    3.4350 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
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 17 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 30 11  1  0
 29 15  1  0
 24 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 13 49  1  0
 14 50  1  0
 19 51  1  0
 20 52  1  0
 22 53  1  0
 23 54  1  0
 25 55  1  0
 26 56  1  0
 31 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(2,4-Dihydroxyphenyl)-6-(3,7-dimethyl-2,6-octadienyl)-5,7-dihydroxy-4H-1-benzopyran-4-one, 9ci	HMDB
6-Geranyl-2',4',5,7-tetrahydroxyflavone	HMDB
6-Geranylnorartocarpetin	HMDB

Chemical Formula

C₂₅H₂₆O₆

Average Molecular Weight

422.4703

Monoisotopic Molecular Weight

422.172938564

IUPAC Name

2-(2,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-4H-chromen-4-one

Traditional Name

albanin E

CAS Registry Number

134955-27-4

SMILES

CC(C)=CCC\C(C)=C\CC1=C(O)C2=C(OC(=CC2=O)C2=C(O)C=C(O)C=C2)C=C1O

InChI Identifier

InChI=1S/C25H26O6/c1-14(2)5-4-6-15(3)7-9-18-20(28)12-23-24(25(18)30)21(29)13-22(31-23)17-10-8-16(26)11-19(17)27/h5,7-8,10-13,26-28,30H,4,6,9H2,1-3H3/b15-7+

InChI Key

CNACUOPDTBOMCZ-VIZOYTHASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

6-prenylated flavones

Alternative Parents

Substituents

6-prenylated flavone
4'-hydroxyflavonoid
5-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
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12110894 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038879)

Cellular substructure

Membrane (HMDB: HMDB0038879)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038879)

Source

Exogenous

Food

Food (HMDB: HMDB0038879)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0038879)

Not Available

Nutrient (HMDB: HMDB0038879)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	174 - 177 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0086 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	0.0062 g/L	ALOGPS
logP	4.88	ALOGPS
logP	5.79	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	6.44	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	122.94 m³·mol⁻¹	ChemAxon
Polarizability	46.71 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
DeepCCS	[M+H]+	197.832	30932474
DeepCCS	[M-H]-	195.436	30932474
DeepCCS	[M-2H]-	228.837	30932474
DeepCCS	[M+Na]+	204.009	30932474
AllCCS	[M+H]+	208.9	32859911
AllCCS	[M+H-H2O]+	206.2	32859911
AllCCS	[M+NH4]+	211.3	32859911
AllCCS	[M+Na]+	212.0	32859911
AllCCS	[M-H]-	195.5	32859911
AllCCS	[M+Na-2H]-	195.9	32859911
AllCCS	[M+HCOO]-	196.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Albanin E	CC(C)=CCC\C(C)=C\CC1=C(O)C2=C(OC(=CC2=O)C2=C(O)C=C(O)C=C2)C=C1O	5652.6	Standard polar	33892256
Albanin E	CC(C)=CCC\C(C)=C\CC1=C(O)C2=C(OC(=CC2=O)C2=C(O)C=C(O)C=C2)C=C1O	3547.1	Standard non polar	33892256
Albanin E	CC(C)=CCC\C(C)=C\CC1=C(O)C2=C(OC(=CC2=O)C2=C(O)C=C(O)C=C2)C=C1O	4021.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Albanin E,1TMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(O)C=C2OC(C3=CC=C(O)C=C3O)=CC(=O)C2=C1O[Si](C)(C)C	3795.6	Semi standard non polar	33892256
Albanin E,1TMS,isomer #2	CC(C)=CCC/C(C)=C/CC1=C(O)C=C2OC(C3=CC=C(O)C=C3O[Si](C)(C)C)=CC(=O)C2=C1O	3830.4	Semi standard non polar	33892256
Albanin E,1TMS,isomer #3	CC(C)=CCC/C(C)=C/CC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3O)=CC(=O)C2=C1O	3849.6	Semi standard non polar	33892256
Albanin E,1TMS,isomer #4	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C=C3O)=CC(=O)C2=C1O	3840.5	Semi standard non polar	33892256
Albanin E,2TMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C=C3O)=CC(=O)C2=C1O[Si](C)(C)C	3705.0	Semi standard non polar	33892256
Albanin E,2TMS,isomer #2	CC(C)=CCC/C(C)=C/CC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3O)=CC(=O)C2=C1O[Si](C)(C)C	3675.5	Semi standard non polar	33892256
Albanin E,2TMS,isomer #3	CC(C)=CCC/C(C)=C/CC1=C(O)C=C2OC(C3=CC=C(O)C=C3O[Si](C)(C)C)=CC(=O)C2=C1O[Si](C)(C)C	3663.3	Semi standard non polar	33892256
Albanin E,2TMS,isomer #4	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C=C3O[Si](C)(C)C)=CC(=O)C2=C1O	3700.9	Semi standard non polar	33892256
Albanin E,2TMS,isomer #5	CC(C)=CCC/C(C)=C/CC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)=CC(=O)C2=C1O	3714.3	Semi standard non polar	33892256
Albanin E,2TMS,isomer #6	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3O)=CC(=O)C2=C1O	3711.4	Semi standard non polar	33892256
Albanin E,3TMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3O)=CC(=O)C2=C1O[Si](C)(C)C	3640.6	Semi standard non polar	33892256
Albanin E,3TMS,isomer #2	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C=C3O[Si](C)(C)C)=CC(=O)C2=C1O[Si](C)(C)C	3617.5	Semi standard non polar	33892256
Albanin E,3TMS,isomer #3	CC(C)=CCC/C(C)=C/CC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)=CC(=O)C2=C1O[Si](C)(C)C	3614.3	Semi standard non polar	33892256
Albanin E,3TMS,isomer #4	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)=CC(=O)C2=C1O	3661.3	Semi standard non polar	33892256
Albanin E,4TMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)=CC(=O)C2=C1O[Si](C)(C)C	3674.9	Semi standard non polar	33892256
Albanin E,1TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(O)C=C2OC(C3=CC=C(O)C=C3O)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	4060.9	Semi standard non polar	33892256
Albanin E,1TBDMS,isomer #2	CC(C)=CCC/C(C)=C/CC1=C(O)C=C2OC(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)=CC(=O)C2=C1O	4067.7	Semi standard non polar	33892256
Albanin E,1TBDMS,isomer #3	CC(C)=CCC/C(C)=C/CC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)=CC(=O)C2=C1O	4099.0	Semi standard non polar	33892256
Albanin E,1TBDMS,isomer #4	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C=C3O)=CC(=O)C2=C1O	4098.4	Semi standard non polar	33892256
Albanin E,2TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C=C3O)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	4220.7	Semi standard non polar	33892256
Albanin E,2TBDMS,isomer #2	CC(C)=CCC/C(C)=C/CC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	4201.2	Semi standard non polar	33892256
Albanin E,2TBDMS,isomer #3	CC(C)=CCC/C(C)=C/CC1=C(O)C=C2OC(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	4163.5	Semi standard non polar	33892256
Albanin E,2TBDMS,isomer #4	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)=CC(=O)C2=C1O	4205.7	Semi standard non polar	33892256
Albanin E,2TBDMS,isomer #5	CC(C)=CCC/C(C)=C/CC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)=CC(=O)C2=C1O	4237.4	Semi standard non polar	33892256
Albanin E,2TBDMS,isomer #6	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)=CC(=O)C2=C1O	4246.0	Semi standard non polar	33892256
Albanin E,3TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	4355.5	Semi standard non polar	33892256
Albanin E,3TBDMS,isomer #2	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	4312.5	Semi standard non polar	33892256
Albanin E,3TBDMS,isomer #3	CC(C)=CCC/C(C)=C/CC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	4314.9	Semi standard non polar	33892256
Albanin E,3TBDMS,isomer #4	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)=CC(=O)C2=C1O	4388.7	Semi standard non polar	33892256
Albanin E,4TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	4509.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin E GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ap0-9528400000-df054829fab235f81805	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin E GC-MS (3 TMS) - 70eV, Positive	splash10-00di-4100059000-4cf9607363ca71c25b5f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin E 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 - Albanin E 10V, Positive-QTOF	splash10-00di-0203900000-8abd88763d09ba554e3d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin E 20V, Positive-QTOF	splash10-00dj-6946400000-a2df77a7846e2963e8ed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin E 40V, Positive-QTOF	splash10-0gb9-9330100000-0bff9369fbcce717319e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin E 10V, Negative-QTOF	splash10-00di-0000900000-95cc7dccfbcfd95b7a51	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin E 20V, Negative-QTOF	splash10-00di-0022900000-60720093f6129d2363d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin E 40V, Negative-QTOF	splash10-0a4l-2985200000-2e3b91661a3c3fa46b59	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin E 10V, Positive-QTOF	splash10-00di-0000900000-9a76091e85d6c52ac33b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin E 20V, Positive-QTOF	splash10-00di-0000900000-9a76091e85d6c52ac33b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin E 40V, Positive-QTOF	splash10-0079-0491600000-edbe76f67b3244c44b57	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin E 10V, Negative-QTOF	splash10-00di-0000900000-992577a540f8cfc09aec	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin E 20V, Negative-QTOF	splash10-00di-0000900000-b3fa0312520663d4b6fd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin E 40V, Negative-QTOF	splash10-004i-0791200000-36657ae5784be374bd42	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018325

KNApSAcK ID

C00004027

Chemspider ID

10211473

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21591197

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1872301

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 Albanin E (HMDB0038879)

MOL for HMDB0038879 (Albanin E)

3D MOL for HMDB0038879 (Albanin E)

3D SDF for HMDB0038879 (Albanin E)

3D-SDF for HMDB0038879 (Albanin E)

PDB for HMDB0038879 (Albanin E)

3D PDB for HMDB0038879 (Albanin E)

SMILES for HMDB0038879 (Albanin E)

INCHI for HMDB0038879 (Albanin E)

Structure for HMDB0038879 (Albanin E)

3D Structure for HMDB0038879 (Albanin E)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra