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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:34 UTC

Update Date

2022-03-07 02:52:25 UTC

HMDB ID

HMDB0030072

Secondary Accession Numbers

HMDB30072

Metabolite Identification

Common Name

Albafuran B

Description

Albafuran B belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Albafuran B has been detected, but not quantified in, fruits. This could make albafuran b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Albafuran B.

Structure

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


  Mrv0541 05061305002D          

 28 30  0  0  0  0            999 V2000
   -5.5784    5.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    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  8  2  0  0  0  0
 10  7  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  5  2  0  0  0  0
 16  3  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  2  0  0  0  0
 17  8  1  0  0  0  0
 17 13  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19  9  1  0  0  0  0
 19 14  2  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 21 20  2  0  0  0  0
 22 12  2  0  0  0  0
 22 20  1  0  0  0  0
 23 13  2  0  0  0  0
 23 18  1  0  0  0  0
 24 14  1  0  0  0  0
 24 17  2  0  0  0  0
 25 19  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 28 24  1  0  0  0  0
M  END

HMDB0030072
     RDKit          3D
Albafuran B
 54 56  0  0  0  0  0  0  0  0999 V2000
   -6.6111   -0.4937    2.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3955   -0.8364    1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1000   -1.9815    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5648   -0.0963    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3507   -0.4328   -1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9160   -0.7750   -1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817    0.4255   -1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3717    1.7155   -1.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155    0.3356   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120    1.3759    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2332    1.0417    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485    1.1152   -0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519    1.5299   -2.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    0.7766   -0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842    0.3580    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    0.0192    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1593    0.1080   -1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4355   -0.2907   -0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6054   -0.4109   -1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7707   -0.8454   -0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7606   -1.1729    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9366   -1.6220    1.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792   -1.0461    1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3943   -0.6121    0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810   -0.4126    1.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722    0.2764    1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405    0.6118    1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170    0.5351    2.5499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0549   -1.3307    3.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3795    0.3244    2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6929   -0.1559    2.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3838   -2.7386    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7524   -2.4384    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7574   -1.6990   -0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0449    0.7545    0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9889   -1.3227   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7635    0.3925   -1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663   -1.6694   -0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8199   -0.9747   -2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0512    2.5331   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626    1.8839   -1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9081    1.7260   -2.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0117   -0.6918    0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176    2.3657   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220    1.5318    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802    1.8050   -2.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248    0.8621   -1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202    0.4364   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6337   -0.1569   -2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7045   -0.9501   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1714   -2.6062    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5433   -1.2943    2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -0.0570    2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013    0.2222    3.4003 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  2  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
 15 26  1  0
 26 27  2  0
 27 28  1  0
 27 11  1  0
 25 16  1  0
 24 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 13 46  1  0
 14 47  1  0
 17 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
 23 52  1  0
 26 53  1  0
 28 54  1  0
M  END


  Mrv0541 05061305002D          

 28 30  0  0  0  0            999 V2000
   -5.5784    5.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    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  8  2  0  0  0  0
 10  7  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  5  2  0  0  0  0
 16  3  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  2  0  0  0  0
 17  8  1  0  0  0  0
 17 13  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19  9  1  0  0  0  0
 19 14  2  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 21 20  2  0  0  0  0
 22 12  2  0  0  0  0
 22 20  1  0  0  0  0
 23 13  2  0  0  0  0
 23 18  1  0  0  0  0
 24 14  1  0  0  0  0
 24 17  2  0  0  0  0
 25 19  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 28 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030072

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C\CC1=C(O)C=C(C=C1O)C1=CC2=C(O1)C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H26O4/c1-15(2)5-4-6-16(3)7-10-20-21(26)11-18(12-22(20)27)23-13-17-8-9-19(25)14-24(17)28-23/h5,7-9,11-14,25-27H,4,6,10H2,1-3H3/b16-7+

> <INCHI_KEY>
ODASNNUHHLRPEL-FRKPEAEDSA-N

> <FORMULA>
C24H26O4

> <MOLECULAR_WEIGHT>
378.4608

> <EXACT_MASS>
378.18310932

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.782266001515616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol

> <ALOGPS_LOGP>
5.77

> <JCHEM_LOGP>
6.177181011666668

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.198101212568062

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.502964683238613

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0475289077415417

> <JCHEM_POLAR_SURFACE_AREA>
73.83

> <JCHEM_REFRACTIVITY>
113.9009

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030072
     RDKit          3D
Albafuran B
 54 56  0  0  0  0  0  0  0  0999 V2000
   -6.6111   -0.4937    2.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3955   -0.8364    1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1000   -1.9815    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5648   -0.0963    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3507   -0.4328   -1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9160   -0.7750   -1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817    0.4255   -1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3717    1.7155   -1.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155    0.3356   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120    1.3759    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2332    1.0417    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485    1.1152   -0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519    1.5299   -2.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    0.7766   -0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842    0.3580    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    0.0192    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1593    0.1080   -1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4355   -0.2907   -0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6054   -0.4109   -1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7707   -0.8454   -0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7606   -1.1729    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9366   -1.6220    1.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792   -1.0461    1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3943   -0.6121    0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810   -0.4126    1.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722    0.2764    1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405    0.6118    1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170    0.5351    2.5499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0549   -1.3307    3.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3795    0.3244    2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6929   -0.1559    2.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3838   -2.7386    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7524   -2.4384    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7574   -1.6990   -0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0449    0.7545    0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9889   -1.3227   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7635    0.3925   -1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663   -1.6694   -0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8199   -0.9747   -2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0512    2.5331   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626    1.8839   -1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9081    1.7260   -2.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0117   -0.6918    0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176    2.3657   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220    1.5318    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802    1.8050   -2.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248    0.8621   -1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202    0.4364   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6337   -0.1569   -2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7045   -0.9501   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1714   -2.6062    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5433   -1.2943    2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -0.0570    2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013    0.2222    3.4003 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  2  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
 15 26  1  0
 26 27  2  0
 27 28  1  0
 27 11  1  0
 25 16  1  0
 24 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 13 46  1  0
 14 47  1  0
 17 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
 23 52  1  0
 26 53  1  0
 28 54  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -10.413  10.845   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.103   9.511   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.413   2.843   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.643   6.844   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.413   8.177   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.413   5.510   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.103   4.176   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.333   2.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.483   1.509   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.483   4.176   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.643   9.511   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.643   4.176   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.793   2.843   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.023   1.509   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.023   4.176   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -5.793   0.175   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -5.793   5.510   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4    5    6                                                       
CONECT    5    4   15                                                       
CONECT    6    4   16                                                       
CONECT    7   10   16                                                       
CONECT    8    9   17                                                       
CONECT    9    8   19                                                       
CONECT   10    7   20                                                       
CONECT   11   18   21                                                       
CONECT   12   18   22                                                       
CONECT   13   17   23                                                       
CONECT   14   19   24                                                       
CONECT   15    1    2    5                                                  
CONECT   16    3    6    7                                                  
CONECT   17    8   13   24                                                  
CONECT   18   11   12   23                                                  
CONECT   19    9   14   25                                                  
CONECT   20   10   21   22                                                  
CONECT   21   11   20   26                                                  
CONECT   22   12   20   27                                                  
CONECT   23   13   18   28                                                  
CONECT   24   14   17   28                                                  
CONECT   25   19                                                            
CONECT   26   21                                                            
CONECT   27   22                                                            
CONECT   28   23   24                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0030072
HETATM    1  C1  UNL     1      -6.611  -0.494   2.502  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.396  -0.836   1.058  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.100  -1.982   0.457  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.565  -0.096   0.344  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.351  -0.433  -1.085  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.916  -0.775  -1.414  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.082   0.425  -1.046  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.372   1.716  -1.695  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.115   0.336  -0.147  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.212   1.376   0.332  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.233   1.042   0.239  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.948   1.115  -0.919  1.00  0.00           C  
HETATM   13  O1  UNL     1       0.352   1.530  -2.099  1.00  0.00           O  
HETATM   14  C13 UNL     1       2.312   0.777  -0.966  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.984   0.358   0.148  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.397   0.019   0.081  1.00  0.00           C  
HETATM   17  C16 UNL     1       5.159   0.108  -1.064  1.00  0.00           C  
HETATM   18  C17 UNL     1       6.436  -0.291  -0.741  1.00  0.00           C  
HETATM   19  C18 UNL     1       7.605  -0.411  -1.447  1.00  0.00           C  
HETATM   20  C19 UNL     1       8.771  -0.845  -0.860  1.00  0.00           C  
HETATM   21  C20 UNL     1       8.761  -1.173   0.488  1.00  0.00           C  
HETATM   22  O2  UNL     1       9.937  -1.622   1.120  1.00  0.00           O  
HETATM   23  C21 UNL     1       7.579  -1.046   1.179  1.00  0.00           C  
HETATM   24  C22 UNL     1       6.394  -0.612   0.616  1.00  0.00           C  
HETATM   25  O3  UNL     1       5.181  -0.413   1.043  1.00  0.00           O  
HETATM   26  C23 UNL     1       2.272   0.276   1.341  1.00  0.00           C  
HETATM   27  C24 UNL     1       0.941   0.612   1.365  1.00  0.00           C  
HETATM   28  O4  UNL     1       0.217   0.535   2.550  1.00  0.00           O  
HETATM   29  H1  UNL     1      -7.055  -1.331   3.052  1.00  0.00           H  
HETATM   30  H2  UNL     1      -7.379   0.324   2.512  1.00  0.00           H  
HETATM   31  H3  UNL     1      -5.693  -0.156   2.978  1.00  0.00           H  
HETATM   32  H4  UNL     1      -6.384  -2.739   0.028  1.00  0.00           H  
HETATM   33  H5  UNL     1      -7.752  -2.438   1.222  1.00  0.00           H  
HETATM   34  H6  UNL     1      -7.757  -1.699  -0.386  1.00  0.00           H  
HETATM   35  H7  UNL     1      -5.045   0.754   0.813  1.00  0.00           H  
HETATM   36  H8  UNL     1      -5.989  -1.323  -1.376  1.00  0.00           H  
HETATM   37  H9  UNL     1      -5.763   0.393  -1.693  1.00  0.00           H  
HETATM   38  H10 UNL     1      -3.566  -1.669  -0.864  1.00  0.00           H  
HETATM   39  H11 UNL     1      -3.820  -0.975  -2.493  1.00  0.00           H  
HETATM   40  H12 UNL     1      -3.051   2.533  -1.043  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.463   1.884  -1.889  1.00  0.00           H  
HETATM   42  H14 UNL     1      -2.908   1.726  -2.704  1.00  0.00           H  
HETATM   43  H15 UNL     1      -2.012  -0.692   0.275  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.318   2.366  -0.136  1.00  0.00           H  
HETATM   45  H17 UNL     1      -1.422   1.532   1.428  1.00  0.00           H  
HETATM   46  H18 UNL     1      -0.580   1.805  -2.231  1.00  0.00           H  
HETATM   47  H19 UNL     1       2.825   0.862  -1.939  1.00  0.00           H  
HETATM   48  H20 UNL     1       4.820   0.436  -2.058  1.00  0.00           H  
HETATM   49  H21 UNL     1       7.634  -0.157  -2.510  1.00  0.00           H  
HETATM   50  H22 UNL     1       9.704  -0.950  -1.387  1.00  0.00           H  
HETATM   51  H23 UNL     1      10.171  -2.606   1.156  1.00  0.00           H  
HETATM   52  H24 UNL     1       7.543  -1.294   2.228  1.00  0.00           H  
HETATM   53  H25 UNL     1       2.798  -0.057   2.239  1.00  0.00           H  
HETATM   54  H26 UNL     1       0.701   0.222   3.400  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4    4
CONECT    3   32   33   34
CONECT    4    5   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8    9    9
CONECT    8   40   41   42
CONECT    9   10   43
CONECT   10   11   44   45
CONECT   11   12   12   27
CONECT   12   13   14
CONECT   13   46
CONECT   14   15   15   47
CONECT   15   16   26
CONECT   16   17   17   25
CONECT   17   18   48
CONECT   18   19   19   24
CONECT   19   20   49
CONECT   20   21   21   50
CONECT   21   22   23
CONECT   22   51
CONECT   23   24   24   52
CONECT   24   25
CONECT   26   27   27   53
CONECT   27   28
CONECT   28   54
END

HMDB0030072
     RDKit          3D
Albafuran B
 54 56  0  0  0  0  0  0  0  0999 V2000
   -6.6111   -0.4937    2.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3955   -0.8364    1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1000   -1.9815    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5648   -0.0963    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3507   -0.4328   -1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9160   -0.7750   -1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817    0.4255   -1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3717    1.7155   -1.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155    0.3356   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120    1.3759    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2332    1.0417    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485    1.1152   -0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519    1.5299   -2.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    0.7766   -0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842    0.3580    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    0.0192    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1593    0.1080   -1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4355   -0.2907   -0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6054   -0.4109   -1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7707   -0.8454   -0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7606   -1.1729    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9366   -1.6220    1.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792   -1.0461    1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3943   -0.6121    0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810   -0.4126    1.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722    0.2764    1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405    0.6118    1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170    0.5351    2.5499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0549   -1.3307    3.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3795    0.3244    2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6929   -0.1559    2.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3838   -2.7386    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7524   -2.4384    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7574   -1.6990   -0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0449    0.7545    0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9889   -1.3227   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7635    0.3925   -1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663   -1.6694   -0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8199   -0.9747   -2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0512    2.5331   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626    1.8839   -1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9081    1.7260   -2.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0117   -0.6918    0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176    2.3657   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220    1.5318    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802    1.8050   -2.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248    0.8621   -1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202    0.4364   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6337   -0.1569   -2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7045   -0.9501   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1714   -2.6062    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5433   -1.2943    2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -0.0570    2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013    0.2222    3.4003 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  2  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
 15 26  1  0
 26 27  2  0
 27 28  1  0
 27 11  1  0
 25 16  1  0
 24 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 13 46  1  0
 14 47  1  0
 17 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
 23 52  1  0
 26 53  1  0
 28 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(3,7-Dimethyl-2,6-octadienyl)-5-(6-hydroxy-2-benzofuranyl)-1,3-benzenediol, 9ci	HMDB
2-[3,5-Dihydroxy-4-(3,7-dimethyl-2,6-octadienyl)phenyl]-6-hydroxybenzofuran	HMDB

Chemical Formula

C₂₄H₂₆O₄

Average Molecular Weight

378.4608

Monoisotopic Molecular Weight

378.18310932

IUPAC Name

2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol

Traditional Name

2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol

CAS Registry Number

84323-15-9

SMILES

CC(C)=CCC\C(C)=C\CC1=C(O)C=C(C=C1O)C1=CC2=C(O1)C=C(O)C=C2

InChI Identifier

InChI=1S/C24H26O4/c1-15(2)5-4-6-16(3)7-10-20-21(26)11-18(12-22(20)27)23-13-17-8-9-19(25)14-24(17)28-23/h5,7-9,11-14,25-27H,4,6,10H2,1-3H3/b16-7+

InChI Key

ODASNNUHHLRPEL-FRKPEAEDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
4'-prenylated 2-arybenzofuran
2-phenylbenzofuran
Phenylbenzofuran
Aromatic monoterpenoid
Bicyclic monoterpenoid
Monoterpenoid
Benzofuran
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Furan
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030072)

Cellular substructure

Extracellular (HMDB: HMDB0030072)
Membrane (HMDB: HMDB0030072)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030072)

Source

Endogenous

Endogenous (HMDB: HMDB0030072)

Plant

Plant (HMDB: HMDB0030072)

Exogenous

Food

Food (HMDB: HMDB0030072)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0030072)

Role

Biological role

Energy source (HMDB: HMDB0030072)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030072)

Emulsifier (HMDB: HMDB0030072)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	158 - 158.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0061 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	0.022 g/L	ALOGPS
logP	5.77	ALOGPS
logP	6.18	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	73.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	113.9 m³·mol⁻¹	ChemAxon
Polarizability	43.78 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
DarkChem	[M+H]+	195.694	31661259
DarkChem	[M-H]-	194.984	31661259
DeepCCS	[M+H]+	194.587	30932474
DeepCCS	[M-H]-	192.229	30932474
DeepCCS	[M-2H]-	226.321	30932474
DeepCCS	[M+Na]+	201.814	30932474
AllCCS	[M+H]+	199.8	32859911
AllCCS	[M+H-H2O]+	196.8	32859911
AllCCS	[M+NH4]+	202.5	32859911
AllCCS	[M+Na]+	203.3	32859911
AllCCS	[M-H]-	188.1	32859911
AllCCS	[M+Na-2H]-	188.1	32859911
AllCCS	[M+HCOO]-	188.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Albafuran B	CC(C)=CCC\C(C)=C\CC1=C(O)C=C(C=C1O)C1=CC2=C(O1)C=C(O)C=C2	5256.9	Standard polar	33892256
Albafuran B	CC(C)=CCC\C(C)=C\CC1=C(O)C=C(C=C1O)C1=CC2=C(O1)C=C(O)C=C2	3168.6	Standard non polar	33892256
Albafuran B	CC(C)=CCC\C(C)=C\CC1=C(O)C=C(C=C1O)C1=CC2=C(O1)C=C(O)C=C2	3623.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Albafuran B,1TMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(O)C=C(C2=CC3=CC=C(O)C=C3O2)C=C1O[Si](C)(C)C	3489.0	Semi standard non polar	33892256
Albafuran B,1TMS,isomer #2	CC(C)=CCC/C(C)=C/CC1=C(O)C=C(C2=CC3=CC=C(O[Si](C)(C)C)C=C3O2)C=C1O	3534.5	Semi standard non polar	33892256
Albafuran B,2TMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C=C(C2=CC3=CC=C(O)C=C3O2)C=C1O[Si](C)(C)C	3419.2	Semi standard non polar	33892256
Albafuran B,2TMS,isomer #2	CC(C)=CCC/C(C)=C/CC1=C(O)C=C(C2=CC3=CC=C(O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	3419.6	Semi standard non polar	33892256
Albafuran B,3TMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C=C(C2=CC3=CC=C(O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	3417.6	Semi standard non polar	33892256
Albafuran B,1TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(O)C=C(C2=CC3=CC=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	3768.5	Semi standard non polar	33892256
Albafuran B,1TBDMS,isomer #2	CC(C)=CCC/C(C)=C/CC1=C(O)C=C(C2=CC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	3823.4	Semi standard non polar	33892256
Albafuran B,2TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C=C(C2=CC3=CC=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	3909.9	Semi standard non polar	33892256
Albafuran B,2TBDMS,isomer #2	CC(C)=CCC/C(C)=C/CC1=C(O)C=C(C2=CC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	3916.2	Semi standard non polar	33892256
Albafuran B,3TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C=C(C2=CC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4051.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Albafuran B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aor-9577000000-465b5bcb03af0e5ce2a3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albafuran B GC-MS (3 TMS) - 70eV, Positive	splash10-0059-3100090000-d93a9a728fc32f86dc13	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albafuran B 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 - Albafuran B 10V, Positive-QTOF	splash10-004i-0119000000-739d74ca9c35611e4827	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albafuran B 20V, Positive-QTOF	splash10-0avi-6987000000-fd3fe93b4a580027e225	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albafuran B 40V, Positive-QTOF	splash10-0gb9-9321000000-472c0b983a8874f8e916	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albafuran B 10V, Negative-QTOF	splash10-004i-0009000000-aede0723ce9a320d0b17	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albafuran B 20V, Negative-QTOF	splash10-004i-0019000000-1c949b1a8a27499712cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albafuran B 40V, Negative-QTOF	splash10-0a4l-2967000000-8a8f59c18201b98fee96	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albafuran B 10V, Negative-QTOF	splash10-004i-0009000000-a886606075f409d09eae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albafuran B 20V, Negative-QTOF	splash10-0a4i-0059000000-b219a411686e7bad49a1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albafuran B 40V, Negative-QTOF	splash10-014i-0292000000-54143898c215b5cf8971	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albafuran B 10V, Positive-QTOF	splash10-004i-0029000000-adfb52784d056e9173c1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albafuran B 20V, Positive-QTOF	splash10-0a4i-2092000000-4d71f452a0e4a6b9a005	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albafuran B 40V, Positive-QTOF	splash10-014i-2190000000-fdaab0d5c45939b4c625	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB001382

KNApSAcK ID

C00055334

Chemspider ID

30776807

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14237687

PDB ID

Not Available

ChEBI ID

174998

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1813461

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 Albafuran B (HMDB0030072)

MOL for HMDB0030072 (Albafuran B)

3D MOL for HMDB0030072 (Albafuran B)

3D SDF for HMDB0030072 (Albafuran B)

3D-SDF for HMDB0030072 (Albafuran B)

PDB for HMDB0030072 (Albafuran B)

3D PDB for HMDB0030072 (Albafuran B)

SMILES for HMDB0030072 (Albafuran B)

INCHI for HMDB0030072 (Albafuran B)

Structure for HMDB0030072 (Albafuran B)

3D Structure for HMDB0030072 (Albafuran B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra