Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

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

HMDB0030073

Secondary Accession Numbers

HMDB30073

Metabolite Identification

Common Name

Albafuran C

Description

Albafuran C belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Based on a literature review very few articles have been published on Albafuran C.

Structure

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


  Mrv0541 02241215012D          

 43 48  0  0  0  0            999 V2000
   -2.5405    2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8314    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419    1.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615    0.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5720    0.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917   -0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3022   -1.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930   -1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8733   -1.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1642   -1.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647   -1.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542   -2.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355   -2.7503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289   -2.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538   -2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572   -2.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5821   -2.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0037   -2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003   -1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218   -0.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628   -0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114    0.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101    1.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    2.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6799    2.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    1.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279    1.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904    0.8689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655   -2.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1747   -2.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8943   -2.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525   -1.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7753   -1.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0218   -1.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301    3.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022   -0.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694    3.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855   -3.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  2  0  0  0  0
  1 40  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  2  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  2  0  0  0  0
 16 17  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  2  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 42  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END

HMDB0030073
     RDKit          3D
Albafuran C
 71 76  0  0  0  0  0  0  0  0999 V2000
   -0.1555   -3.4630   -2.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840   -2.2395   -1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305   -1.0699   -1.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855    0.2675   -1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    0.6958   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -0.2232   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349    0.0639   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151   -0.6687    0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1562    0.1000    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5444   -0.2141    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5108    0.7447    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8544    0.5142    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8339    1.4661    0.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2267   -0.7174    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3063   -1.6934    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7359   -2.9235    1.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9564   -1.4283    0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221    1.2330   -0.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396    1.2578   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546    2.1853   -1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286    1.8851   -1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173    2.8311   -1.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602    0.0831   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912    1.3002   -0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6973    1.5182   -1.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423    2.2071    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055    2.2744    1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043    3.3010    2.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4756    4.3203    1.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0918    5.3889    2.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5352    4.2836    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445    3.2726   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0599    3.3227   -1.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984   -1.2279   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7794   -1.5139    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8425   -0.7256   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1825   -1.1009   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5186   -2.3018    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8672   -2.6976    0.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5050   -3.1089    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1659   -2.7298    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592   -3.6318    1.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984   -2.3414   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187   -4.3284   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730   -3.2275   -2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177   -3.6097   -2.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981   -0.9673   -2.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802    0.9070   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   -1.1672    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0558   -1.6550    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2235    1.7327   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276    2.3792   -0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3047   -0.8705    1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9871   -3.6674    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2617   -2.2308    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866    3.1359   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    3.7409   -1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523    0.1551    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822    1.4714    2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7305    3.3015    3.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409    6.1967    2.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0767    5.0957    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5495    4.0381   -1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -1.2635   -1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6765    0.2128   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9823   -0.4494   -0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2198   -3.2102   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7770   -4.0784    1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5179   -4.5240    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044   -2.2988    0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160   -3.3147   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  9 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  4 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 23 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 34 43  1  0
 43  2  1  0
 21  5  1  0
 32 26  1  0
 41 35  1  0
 19  7  2  0
 17 10  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  4 48  1  0
  6 49  1  0
  8 50  1  0
 11 51  1  0
 13 52  1  0
 14 53  1  0
 16 54  1  0
 17 55  1  0
 20 56  1  0
 22 57  1  0
 23 58  1  0
 27 59  1  0
 28 60  1  0
 30 61  1  0
 31 62  1  0
 33 63  1  0
 34 64  1  0
 36 65  1  0
 37 66  1  0
 39 67  1  0
 40 68  1  0
 42 69  1  0
 43 70  1  0
 43 71  1  0
M  END


  Mrv0541 02241215012D          

 43 48  0  0  0  0            999 V2000
   -2.5405    2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8314    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419    1.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615    0.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5720    0.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917   -0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3022   -1.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930   -1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8733   -1.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1642   -1.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647   -1.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542   -2.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355   -2.7503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289   -2.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538   -2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572   -2.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5821   -2.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0037   -2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003   -1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218   -0.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628   -0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114    0.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101    1.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    2.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6799    2.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    1.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279    1.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904    0.8689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655   -2.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1747   -2.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8943   -2.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525   -1.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7753   -1.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0218   -1.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301    3.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022   -0.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694    3.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855   -3.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  2  0  0  0  0
  1 40  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  2  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  2  0  0  0  0
 16 17  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  2  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 42  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030073

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(C(C(C1)C1=C(O)C=C(O)C=C1)C(=O)C1=CC=C(O)C=C1O)C1=C(O)C=C2OC(=CC2=C1)C1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H28O9/c1-16-6-26(23-4-2-19(35)13-28(23)39)33(34(42)24-5-3-20(36)14-29(24)40)27(7-16)25-10-18-11-31(43-32(18)15-30(25)41)17-8-21(37)12-22(38)9-17/h2-5,7-15,26-27,33,35-41H,6H2,1H3

> <INCHI_KEY>
SEUPIEHHWMMMQG-UHFFFAOYSA-N

> <FORMULA>
C34H28O9

> <MOLECULAR_WEIGHT>
580.5807

> <EXACT_MASS>
580.173332494

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
60.515257158640964

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[6-(2,4-dihydroxybenzoyl)-5-[2-(3,5-dihydroxyphenyl)-6-hydroxy-1-benzofuran-5-yl]-3-methylcyclohex-3-en-1-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
6.618873940000001

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.32227886009166

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.70822863137745

> <JCHEM_PKA_STRONGEST_BASIC>
-3.910757372704178

> <JCHEM_POLAR_SURFACE_AREA>
171.82

> <JCHEM_REFRACTIVITY>
160.06990000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[6-(2,4-dihydroxybenzoyl)-5-[2-(3,5-dihydroxyphenyl)-6-hydroxy-1-benzofuran-5-yl]-3-methylcyclohex-3-en-1-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030073
     RDKit          3D
Albafuran C
 71 76  0  0  0  0  0  0  0  0999 V2000
   -0.1555   -3.4630   -2.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840   -2.2395   -1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305   -1.0699   -1.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855    0.2675   -1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    0.6958   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -0.2232   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349    0.0639   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151   -0.6687    0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1562    0.1000    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5444   -0.2141    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5108    0.7447    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8544    0.5142    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8339    1.4661    0.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2267   -0.7174    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3063   -1.6934    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7359   -2.9235    1.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9564   -1.4283    0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221    1.2330   -0.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396    1.2578   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546    2.1853   -1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286    1.8851   -1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173    2.8311   -1.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602    0.0831   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912    1.3002   -0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6973    1.5182   -1.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423    2.2071    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055    2.2744    1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043    3.3010    2.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4756    4.3203    1.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0918    5.3889    2.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5352    4.2836    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445    3.2726   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0599    3.3227   -1.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984   -1.2279   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7794   -1.5139    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8425   -0.7256   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1825   -1.1009   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5186   -2.3018    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8672   -2.6976    0.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5050   -3.1089    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1659   -2.7298    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592   -3.6318    1.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984   -2.3414   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187   -4.3284   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730   -3.2275   -2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177   -3.6097   -2.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981   -0.9673   -2.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802    0.9070   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   -1.1672    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0558   -1.6550    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2235    1.7327   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276    2.3792   -0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3047   -0.8705    1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9871   -3.6674    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2617   -2.2308    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866    3.1359   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    3.7409   -1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523    0.1551    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822    1.4714    2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7305    3.3015    3.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409    6.1967    2.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0767    5.0957    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5495    4.0381   -1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -1.2635   -1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6765    0.2128   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9823   -0.4494   -0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2198   -3.2102   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7770   -4.0784    1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5179   -4.5240    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044   -2.2988    0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160   -3.3147   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  9 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  4 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 23 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 34 43  1  0
 43  2  1  0
 21  5  1  0
 32 26  1  0
 41 35  1  0
 19  7  2  0
 17 10  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  4 48  1  0
  6 49  1  0
  8 50  1  0
 11 51  1  0
 13 52  1  0
 14 53  1  0
 16 54  1  0
 17 55  1  0
 20 56  1  0
 22 57  1  0
 23 58  1  0
 27 59  1  0
 28 60  1  0
 30 61  1  0
 31 62  1  0
 33 63  1  0
 34 64  1  0
 36 65  1  0
 37 66  1  0
 39 67  1  0
 40 68  1  0
 42 69  1  0
 43 70  1  0
 43 71  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.742   4.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.419   3.881   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.438   2.341   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.781   1.588   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.801   0.048   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.145  -0.705   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.164  -2.245   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.840  -3.032   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.497  -2.279   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.173  -3.066   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.830  -2.313   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.494  -3.099   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.475  -4.639   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.933  -5.134   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.854  -3.900   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.394  -3.919   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.147  -5.263   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.687  -5.282   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.474  -3.958   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.721  -2.615   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.507  -1.291   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.477  -0.739   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.328   0.466   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.308   2.006   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.632   2.793   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.613   4.333   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.269   5.086   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.055   4.299   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.035   2.759   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.359   1.972   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.086   3.915   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.105   2.375   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -7.449   1.622   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.869  -5.392   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.193  -4.605   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.536  -5.358   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.965  -2.642   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.181  -2.595   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.507  -2.998   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.723   6.208   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.004  -0.321   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.250   6.626   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       7.440  -6.626   0.000  0.00  0.00           O+0
CONECT    1    2   31   40                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   32                                                  
CONECT    5    4    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   39                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    9   11   35                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   37                                                  
CONECT   13   12   14   34                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   37                                                  
CONECT   16   15   17   38                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   43                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   38                                                  
CONECT   21   20                                                            
CONECT   22    5    9   23                                                  
CONECT   23   22   24   41                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   42                                                  
CONECT   28   27   29                                                       
CONECT   29   24   28   30                                                  
CONECT   30   29                                                            
CONECT   31    1   32                                                       
CONECT   32    4   31   33                                                  
CONECT   33   32                                                            
CONECT   34   13   35                                                       
CONECT   35   10   34   36                                                  
CONECT   36   35                                                            
CONECT   37   12   15                                                       
CONECT   38   16   20                                                       
CONECT   39    7                                                            
CONECT   40    1                                                            
CONECT   41   23                                                            
CONECT   42   27                                                            
CONECT   43   18                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

COMPND    HMDB0030073
HETATM    1  C1  UNL     1      -0.155  -3.463  -2.085  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.584  -2.239  -1.341  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.331  -1.070  -1.792  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.686   0.267  -1.145  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.663   0.696  -0.666  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.575  -0.223  -0.137  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.935   0.064  -0.075  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.015  -0.669   0.349  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.156   0.100   0.154  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.544  -0.214   0.429  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.511   0.745   0.173  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.854   0.514   0.382  1.00  0.00           C  
HETATM   13  O1  UNL     1       9.834   1.466   0.128  1.00  0.00           O  
HETATM   14  C13 UNL     1       9.227  -0.717   0.860  1.00  0.00           C  
HETATM   15  C14 UNL     1       8.306  -1.693   1.127  1.00  0.00           C  
HETATM   16  O2  UNL     1       8.736  -2.924   1.609  1.00  0.00           O  
HETATM   17  C15 UNL     1       6.956  -1.428   0.906  1.00  0.00           C  
HETATM   18  O3  UNL     1       4.722   1.233  -0.362  1.00  0.00           O  
HETATM   19  C16 UNL     1       3.440   1.258  -0.520  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.555   2.185  -1.031  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.229   1.885  -1.090  1.00  0.00           C  
HETATM   22  O4  UNL     1       0.317   2.831  -1.609  1.00  0.00           O  
HETATM   23  C19 UNL     1      -1.760   0.083  -0.083  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.591   1.300  -0.338  1.00  0.00           C  
HETATM   25  O5  UNL     1      -2.697   1.518  -1.617  1.00  0.00           O  
HETATM   26  C21 UNL     1      -3.242   2.207   0.515  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.206   2.274   1.888  1.00  0.00           C  
HETATM   28  C23 UNL     1      -3.804   3.301   2.601  1.00  0.00           C  
HETATM   29  C24 UNL     1      -4.476   4.320   1.968  1.00  0.00           C  
HETATM   30  O6  UNL     1      -5.092   5.389   2.636  1.00  0.00           O  
HETATM   31  C25 UNL     1      -4.535   4.284   0.607  1.00  0.00           C  
HETATM   32  C26 UNL     1      -3.944   3.273  -0.076  1.00  0.00           C  
HETATM   33  O7  UNL     1      -4.060   3.323  -1.469  1.00  0.00           O  
HETATM   34  C27 UNL     1      -2.398  -1.228  -0.169  1.00  0.00           C  
HETATM   35  C28 UNL     1      -3.779  -1.514   0.137  1.00  0.00           C  
HETATM   36  C29 UNL     1      -4.842  -0.726  -0.273  1.00  0.00           C  
HETATM   37  C30 UNL     1      -6.183  -1.101  -0.152  1.00  0.00           C  
HETATM   38  C31 UNL     1      -6.519  -2.302   0.392  1.00  0.00           C  
HETATM   39  O8  UNL     1      -7.867  -2.698   0.520  1.00  0.00           O  
HETATM   40  C32 UNL     1      -5.505  -3.109   0.812  1.00  0.00           C  
HETATM   41  C33 UNL     1      -4.166  -2.730   0.692  1.00  0.00           C  
HETATM   42  O9  UNL     1      -3.259  -3.632   1.165  1.00  0.00           O  
HETATM   43  C34 UNL     1      -1.398  -2.341  -0.054  1.00  0.00           C  
HETATM   44  H1  UNL     1      -0.019  -4.328  -1.408  1.00  0.00           H  
HETATM   45  H2  UNL     1       0.873  -3.227  -2.472  1.00  0.00           H  
HETATM   46  H3  UNL     1      -0.818  -3.610  -2.926  1.00  0.00           H  
HETATM   47  H4  UNL     1       0.198  -0.967  -2.731  1.00  0.00           H  
HETATM   48  H5  UNL     1      -0.980   0.907  -1.971  1.00  0.00           H  
HETATM   49  H6  UNL     1       1.210  -1.167   0.219  1.00  0.00           H  
HETATM   50  H7  UNL     1       4.056  -1.655   0.756  1.00  0.00           H  
HETATM   51  H8  UNL     1       7.223   1.733  -0.214  1.00  0.00           H  
HETATM   52  H9  UNL     1       9.628   2.379  -0.222  1.00  0.00           H  
HETATM   53  H10 UNL     1      10.305  -0.871   1.022  1.00  0.00           H  
HETATM   54  H11 UNL     1       8.987  -3.667   0.958  1.00  0.00           H  
HETATM   55  H12 UNL     1       6.262  -2.231   1.122  1.00  0.00           H  
HETATM   56  H13 UNL     1       2.987   3.136  -1.363  1.00  0.00           H  
HETATM   57  H14 UNL     1       0.640   3.741  -1.918  1.00  0.00           H  
HETATM   58  H15 UNL     1      -1.252   0.155   0.908  1.00  0.00           H  
HETATM   59  H16 UNL     1      -2.682   1.471   2.392  1.00  0.00           H  
HETATM   60  H17 UNL     1      -3.730   3.301   3.681  1.00  0.00           H  
HETATM   61  H18 UNL     1      -4.441   6.197   2.764  1.00  0.00           H  
HETATM   62  H19 UNL     1      -5.077   5.096   0.094  1.00  0.00           H  
HETATM   63  H20 UNL     1      -4.550   4.038  -1.949  1.00  0.00           H  
HETATM   64  H21 UNL     1      -2.520  -1.263  -1.425  1.00  0.00           H  
HETATM   65  H22 UNL     1      -4.677   0.213  -0.730  1.00  0.00           H  
HETATM   66  H23 UNL     1      -6.982  -0.449  -0.490  1.00  0.00           H  
HETATM   67  H24 UNL     1      -8.220  -3.210  -0.308  1.00  0.00           H  
HETATM   68  H25 UNL     1      -5.777  -4.078   1.251  1.00  0.00           H  
HETATM   69  H26 UNL     1      -3.518  -4.524   1.569  1.00  0.00           H  
HETATM   70  H27 UNL     1      -0.704  -2.299   0.765  1.00  0.00           H  
HETATM   71  H28 UNL     1      -1.916  -3.315  -0.217  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3    3   43
CONECT    3    4   47
CONECT    4    5   23   48
CONECT    5    6    6   21
CONECT    6    7   49
CONECT    7    8   19   19
CONECT    8    9    9   50
CONECT    9   10   18
CONECT   10   11   11   17
CONECT   11   12   51
CONECT   12   13   14   14
CONECT   13   52
CONECT   14   15   53
CONECT   15   16   17   17
CONECT   16   54
CONECT   17   55
CONECT   18   19
CONECT   19   20
CONECT   20   21   21   56
CONECT   21   22
CONECT   22   57
CONECT   23   24   34   58
CONECT   24   25   25   26
CONECT   26   27   27   32
CONECT   27   28   59
CONECT   28   29   29   60
CONECT   29   30   31
CONECT   30   61
CONECT   31   32   32   62
CONECT   32   33
CONECT   33   63
CONECT   34   35   43   64
CONECT   35   36   36   41
CONECT   36   37   65
CONECT   37   38   38   66
CONECT   38   39   40
CONECT   39   67
CONECT   40   41   41   68
CONECT   41   42
CONECT   42   69
CONECT   43   70   71
END

HMDB0030073
     RDKit          3D
Albafuran C
 71 76  0  0  0  0  0  0  0  0999 V2000
   -0.1555   -3.4630   -2.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840   -2.2395   -1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305   -1.0699   -1.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855    0.2675   -1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    0.6958   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -0.2232   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349    0.0639   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151   -0.6687    0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1562    0.1000    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5444   -0.2141    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5108    0.7447    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8544    0.5142    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8339    1.4661    0.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2267   -0.7174    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3063   -1.6934    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7359   -2.9235    1.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9564   -1.4283    0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221    1.2330   -0.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396    1.2578   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546    2.1853   -1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286    1.8851   -1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173    2.8311   -1.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602    0.0831   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912    1.3002   -0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6973    1.5182   -1.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423    2.2071    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055    2.2744    1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043    3.3010    2.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4756    4.3203    1.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0918    5.3889    2.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5352    4.2836    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445    3.2726   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0599    3.3227   -1.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984   -1.2279   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7794   -1.5139    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8425   -0.7256   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1825   -1.1009   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5186   -2.3018    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8672   -2.6976    0.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5050   -3.1089    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1659   -2.7298    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592   -3.6318    1.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984   -2.3414   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187   -4.3284   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730   -3.2275   -2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177   -3.6097   -2.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981   -0.9673   -2.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802    0.9070   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   -1.1672    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0558   -1.6550    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2235    1.7327   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276    2.3792   -0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3047   -0.8705    1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9871   -3.6674    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2617   -2.2308    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866    3.1359   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    3.7409   -1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523    0.1551    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822    1.4714    2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7305    3.3015    3.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409    6.1967    2.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0767    5.0957    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5495    4.0381   -1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -1.2635   -1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6765    0.2128   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9823   -0.4494   -0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2198   -3.2102   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7770   -4.0784    1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5179   -4.5240    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044   -2.2988    0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160   -3.3147   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  9 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  4 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 23 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 34 43  1  0
 43  2  1  0
 21  5  1  0
 32 26  1  0
 41 35  1  0
 19  7  2  0
 17 10  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  4 48  1  0
  6 49  1  0
  8 50  1  0
 11 51  1  0
 13 52  1  0
 14 53  1  0
 16 54  1  0
 17 55  1  0
 20 56  1  0
 22 57  1  0
 23 58  1  0
 27 59  1  0
 28 60  1  0
 30 61  1  0
 31 62  1  0
 33 63  1  0
 34 64  1  0
 36 65  1  0
 37 66  1  0
 39 67  1  0
 40 68  1  0
 42 69  1  0
 43 70  1  0
 43 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₄H₂₈O₉

Average Molecular Weight

580.5807

Monoisotopic Molecular Weight

580.173332494

IUPAC Name

4-[6-(2,4-dihydroxybenzoyl)-5-[2-(3,5-dihydroxyphenyl)-6-hydroxy-1-benzofuran-5-yl]-3-methylcyclohex-3-en-1-yl]benzene-1,3-diol

Traditional Name

4-[6-(2,4-dihydroxybenzoyl)-5-[2-(3,5-dihydroxyphenyl)-6-hydroxy-1-benzofuran-5-yl]-3-methylcyclohex-3-en-1-yl]benzene-1,3-diol

CAS Registry Number

84323-16-0

SMILES

CC1=CC(C(C(C1)C1=C(O)C=C(O)C=C1)C(=O)C1=CC=C(O)C=C1O)C1=C(O)C=C2OC(=CC2=C1)C1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C34H28O9/c1-16-6-26(23-4-2-19(35)13-28(23)39)33(34(42)24-5-3-20(36)14-29(24)40)27(7-16)25-10-18-11-31(43-32(18)15-30(25)41)17-8-21(37)12-22(38)9-17/h2-5,7-15,26-27,33,35-41H,6H2,1H3

InChI Key

SEUPIEHHWMMMQG-UHFFFAOYSA-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
Linear 1,7-diphenylheptane skeleton
2-phenylbenzofuran
Phenylbenzofuran
Alkyl-phenylketone
Phenylketone
Benzofuran
Benzoyl
Aryl alkyl ketone
Aryl ketone
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Furan
Vinylogous acid
Ketone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030073)

Cellular substructure

Membrane (HMDB: HMDB0030073)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030073)

Source

Endogenous

Endogenous (HMDB: HMDB0030073)

Plant

Plant (HMDB: HMDB0030073)

Exogenous

Food

Food (HMDB: HMDB0030073)

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00051 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	0.042 g/L	ALOGPS
logP	4.66	ALOGPS
logP	6.62	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	7.71	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	171.82 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	160.07 m³·mol⁻¹	ChemAxon
Polarizability	60.52 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
DarkChem	[M+H]+	232.63	31661259
DarkChem	[M-H]-	227.797	31661259
DeepCCS	[M+H]+	226.623	30932474
DeepCCS	[M-H]-	224.798	30932474
DeepCCS	[M-2H]-	258.039	30932474
DeepCCS	[M+Na]+	232.229	30932474
AllCCS	[M+H]+	241.9	32859911
AllCCS	[M+H-H2O]+	240.2	32859911
AllCCS	[M+NH4]+	243.4	32859911
AllCCS	[M+Na]+	243.8	32859911
AllCCS	[M-H]-	221.3	32859911
AllCCS	[M+Na-2H]-	222.3	32859911
AllCCS	[M+HCOO]-	223.5	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Albafuran C,1TMS,isomer #1	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O)C(C2=CC=C(O)C=C2O[Si](C)(C)C)C1	5871.6	Semi standard non polar	33892256
Albafuran C,1TMS,isomer #2	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O)C(C2=CC=C(O[Si](C)(C)C)C=C2O)C1	5925.7	Semi standard non polar	33892256
Albafuran C,1TMS,isomer #3	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O[Si](C)(C)C)C=C2O)C(C2=CC=C(O)C=C2O)C1	5926.7	Semi standard non polar	33892256
Albafuran C,1TMS,isomer #4	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O[Si](C)(C)C)C(C2=CC=C(O)C=C2O)C1	5850.3	Semi standard non polar	33892256
Albafuran C,1TMS,isomer #5	CC1=CC(C2=CC3=C(C=C2O[Si](C)(C)C)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O)C(C2=CC=C(O)C=C2O)C1	5876.8	Semi standard non polar	33892256
Albafuran C,1TMS,isomer #6	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O)C(C2=CC=C(O)C=C2O)C1	5892.7	Semi standard non polar	33892256
Albafuran C,2TMS,isomer #1	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O)C(C2=CC=C(O)C=C2O[Si](C)(C)C)C1	5831.1	Semi standard non polar	33892256
Albafuran C,2TMS,isomer #10	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O[Si](C)(C)C)C=C2O)C(C2=CC=C(O)C=C2O)C1	5868.5	Semi standard non polar	33892256
Albafuran C,2TMS,isomer #11	CC1=CC(C2=CC3=C(C=C2O[Si](C)(C)C)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O[Si](C)(C)C)C=C2O)C(C2=CC=C(O)C=C2O)C1	5850.4	Semi standard non polar	33892256
Albafuran C,2TMS,isomer #12	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(C2=CC=C(O)C=C2O)C1	5830.2	Semi standard non polar	33892256
Albafuran C,2TMS,isomer #13	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O[Si](C)(C)C)C(C2=CC=C(O)C=C2O)C1	5806.3	Semi standard non polar	33892256
Albafuran C,2TMS,isomer #14	CC1=CC(C2=CC3=C(C=C2O[Si](C)(C)C)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O[Si](C)(C)C)C(C2=CC=C(O)C=C2O)C1	5804.2	Semi standard non polar	33892256
Albafuran C,2TMS,isomer #15	CC1=CC(C2=CC3=C(C=C2O[Si](C)(C)C)OC(C2=CC(O)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O)C(C2=CC=C(O)C=C2O)C1	5827.0	Semi standard non polar	33892256
Albafuran C,2TMS,isomer #16	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O)C(C2=CC=C(O)C=C2O)C1	5875.8	Semi standard non polar	33892256
Albafuran C,2TMS,isomer #2	CC1=CC(C2=CC3=C(C=C2O[Si](C)(C)C)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O)C(C2=CC=C(O)C=C2O[Si](C)(C)C)C1	5817.1	Semi standard non polar	33892256
Albafuran C,2TMS,isomer #3	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O[Si](C)(C)C)C=C2O)C(C2=CC=C(O)C=C2O[Si](C)(C)C)C1	5850.7	Semi standard non polar	33892256
Albafuran C,2TMS,isomer #4	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O[Si](C)(C)C)C(C2=CC=C(O)C=C2O[Si](C)(C)C)C1	5803.9	Semi standard non polar	33892256
Albafuran C,2TMS,isomer #5	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O)C(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C1	5865.8	Semi standard non polar	33892256
Albafuran C,2TMS,isomer #6	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O)C(C2=CC=C(O[Si](C)(C)C)C=C2O)C1	5874.9	Semi standard non polar	33892256
Albafuran C,2TMS,isomer #7	CC1=CC(C2=CC3=C(C=C2O[Si](C)(C)C)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O)C(C2=CC=C(O[Si](C)(C)C)C=C2O)C1	5856.1	Semi standard non polar	33892256
Albafuran C,2TMS,isomer #8	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O[Si](C)(C)C)C=C2O)C(C2=CC=C(O[Si](C)(C)C)C=C2O)C1	5896.1	Semi standard non polar	33892256
Albafuran C,2TMS,isomer #9	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O[Si](C)(C)C)C(C2=CC=C(O[Si](C)(C)C)C=C2O)C1	5837.1	Semi standard non polar	33892256
Albafuran C,3TMS,isomer #1	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O)C(C2=CC=C(O)C=C2O[Si](C)(C)C)C1	5788.1	Semi standard non polar	33892256
Albafuran C,3TMS,isomer #10	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O[Si](C)(C)C)C=C2O)C(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C1	5801.6	Semi standard non polar	33892256
Albafuran C,3TMS,isomer #11	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O[Si](C)(C)C)C(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C1	5814.6	Semi standard non polar	33892256
Albafuran C,3TMS,isomer #12	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O)C(C2=CC=C(O[Si](C)(C)C)C=C2O)C1	5811.5	Semi standard non polar	33892256
Albafuran C,3TMS,isomer #13	CC1=CC(C2=CC3=C(C=C2O[Si](C)(C)C)OC(C2=CC(O)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O)C(C2=CC=C(O[Si](C)(C)C)C=C2O)C1	5798.6	Semi standard non polar	33892256
Albafuran C,3TMS,isomer #14	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O[Si](C)(C)C)C=C2O)C(C2=CC=C(O[Si](C)(C)C)C=C2O)C1	5793.3	Semi standard non polar	33892256
Albafuran C,3TMS,isomer #15	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O[Si](C)(C)C)C(C2=CC=C(O[Si](C)(C)C)C=C2O)C1	5815.5	Semi standard non polar	33892256
Albafuran C,3TMS,isomer #16	CC1=CC(C2=CC3=C(C=C2O[Si](C)(C)C)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O[Si](C)(C)C)C=C2O)C(C2=CC=C(O[Si](C)(C)C)C=C2O)C1	5816.8	Semi standard non polar	33892256
Albafuran C,3TMS,isomer #17	CC1=CC(C2=CC3=C(C=C2O[Si](C)(C)C)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O[Si](C)(C)C)C(C2=CC=C(O[Si](C)(C)C)C=C2O)C1	5819.8	Semi standard non polar	33892256
Albafuran C,3TMS,isomer #18	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(C2=CC=C(O[Si](C)(C)C)C=C2O)C1	5826.3	Semi standard non polar	33892256
Albafuran C,3TMS,isomer #19	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O[Si](C)(C)C)C=C2O)C(C2=CC=C(O)C=C2O)C1	5807.9	Semi standard non polar	33892256
Albafuran C,3TMS,isomer #2	CC1=CC(C2=CC3=C(C=C2O[Si](C)(C)C)OC(C2=CC(O)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O)C(C2=CC=C(O)C=C2O[Si](C)(C)C)C1	5778.4	Semi standard non polar	33892256
Albafuran C,3TMS,isomer #20	CC1=CC(C2=CC3=C(C=C2O[Si](C)(C)C)OC(C2=CC(O)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O[Si](C)(C)C)C=C2O)C(C2=CC=C(O)C=C2O)C1	5796.3	Semi standard non polar	33892256
Albafuran C,3TMS,isomer #21	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(C2=CC=C(O)C=C2O)C1	5805.9	Semi standard non polar	33892256
Albafuran C,3TMS,isomer #22	CC1=CC(C2=CC3=C(C=C2O[Si](C)(C)C)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(C2=CC=C(O)C=C2O)C1	5817.9	Semi standard non polar	33892256
Albafuran C,3TMS,isomer #23	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O[Si](C)(C)C)C(C2=CC=C(O)C=C2O)C1	5824.4	Semi standard non polar	33892256
Albafuran C,3TMS,isomer #24	CC1=CC(C2=CC3=C(C=C2O[Si](C)(C)C)OC(C2=CC(O)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O[Si](C)(C)C)C(C2=CC=C(O)C=C2O)C1	5804.9	Semi standard non polar	33892256
Albafuran C,3TMS,isomer #25	CC1=CC(C2=CC3=C(C=C2O[Si](C)(C)C)OC(C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O)C(C2=CC=C(O)C=C2O)C1	5818.8	Semi standard non polar	33892256
Albafuran C,3TMS,isomer #3	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O[Si](C)(C)C)C=C2O)C(C2=CC=C(O)C=C2O[Si](C)(C)C)C1	5769.5	Semi standard non polar	33892256
Albafuran C,3TMS,isomer #4	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O[Si](C)(C)C)C(C2=CC=C(O)C=C2O[Si](C)(C)C)C1	5797.7	Semi standard non polar	33892256
Albafuran C,3TMS,isomer #5	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O)C(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C1	5784.8	Semi standard non polar	33892256
Albafuran C,3TMS,isomer #6	CC1=CC(C2=CC3=C(C=C2O[Si](C)(C)C)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O[Si](C)(C)C)C=C2O)C(C2=CC=C(O)C=C2O[Si](C)(C)C)C1	5795.0	Semi standard non polar	33892256
Albafuran C,3TMS,isomer #7	CC1=CC(C2=CC3=C(C=C2O[Si](C)(C)C)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O[Si](C)(C)C)C(C2=CC=C(O)C=C2O[Si](C)(C)C)C1	5803.6	Semi standard non polar	33892256
Albafuran C,3TMS,isomer #8	CC1=CC(C2=CC3=C(C=C2O[Si](C)(C)C)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O)C(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C1	5815.7	Semi standard non polar	33892256
Albafuran C,3TMS,isomer #9	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(C2=CC=C(O)C=C2O[Si](C)(C)C)C1	5805.8	Semi standard non polar	33892256
Albafuran C,4TMS,isomer #1	CC1=CC(C2=CC3=C(C=C2O[Si](C)(C)C)OC(C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O)C(C2=CC=C(O)C=C2O[Si](C)(C)C)C1	5574.5	Semi standard non polar	33892256
Albafuran C,4TMS,isomer #10	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O[Si](C)(C)C)C(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C1	5641.6	Semi standard non polar	33892256
Albafuran C,4TMS,isomer #11	CC1=CC(C2=CC3=C(C=C2O[Si](C)(C)C)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(C2=CC=C(O)C=C2O[Si](C)(C)C)C1	5677.3	Semi standard non polar	33892256
Albafuran C,4TMS,isomer #12	CC1=CC(C2=CC3=C(C=C2O[Si](C)(C)C)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O[Si](C)(C)C)C=C2O)C(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C1	5599.4	Semi standard non polar	33892256
Albafuran C,4TMS,isomer #13	CC1=CC(C2=CC3=C(C=C2O[Si](C)(C)C)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O[Si](C)(C)C)C(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C1	5687.7	Semi standard non polar	33892256
Albafuran C,4TMS,isomer #14	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C1	5684.6	Semi standard non polar	33892256
Albafuran C,4TMS,isomer #15	CC1=CC(C2=CC3=C(C=C2O[Si](C)(C)C)OC(C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O)C(C2=CC=C(O[Si](C)(C)C)C=C2O)C1	5613.0	Semi standard non polar	33892256
Albafuran C,4TMS,isomer #16	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O[Si](C)(C)C)C=C2O)C(C2=CC=C(O[Si](C)(C)C)C=C2O)C1	5611.6	Semi standard non polar	33892256
Albafuran C,4TMS,isomer #17	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O[Si](C)(C)C)C(C2=CC=C(O[Si](C)(C)C)C=C2O)C1	5676.9	Semi standard non polar	33892256
Albafuran C,4TMS,isomer #18	CC1=CC(C2=CC3=C(C=C2O[Si](C)(C)C)OC(C2=CC(O)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O[Si](C)(C)C)C=C2O)C(C2=CC=C(O[Si](C)(C)C)C=C2O)C1	5586.2	Semi standard non polar	33892256
Albafuran C,4TMS,isomer #19	CC1=CC(C2=CC3=C(C=C2O[Si](C)(C)C)OC(C2=CC(O)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O[Si](C)(C)C)C(C2=CC=C(O[Si](C)(C)C)C=C2O)C1	5672.9	Semi standard non polar	33892256
Albafuran C,4TMS,isomer #2	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O[Si](C)(C)C)C=C2O)C(C2=CC=C(O)C=C2O[Si](C)(C)C)C1	5565.7	Semi standard non polar	33892256
Albafuran C,4TMS,isomer #20	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(C2=CC=C(O[Si](C)(C)C)C=C2O)C1	5667.9	Semi standard non polar	33892256
Albafuran C,4TMS,isomer #21	CC1=CC(C2=CC3=C(C=C2O[Si](C)(C)C)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(C2=CC=C(O[Si](C)(C)C)C=C2O)C1	5709.2	Semi standard non polar	33892256
Albafuran C,4TMS,isomer #22	CC1=CC(C2=CC3=C(C=C2O[Si](C)(C)C)OC(C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O[Si](C)(C)C)C=C2O)C(C2=CC=C(O)C=C2O)C1	5619.7	Semi standard non polar	33892256
Albafuran C,4TMS,isomer #23	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(C2=CC=C(O)C=C2O)C1	5698.5	Semi standard non polar	33892256
Albafuran C,4TMS,isomer #24	CC1=CC(C2=CC3=C(C=C2O[Si](C)(C)C)OC(C2=CC(O)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(C2=CC=C(O)C=C2O)C1	5686.1	Semi standard non polar	33892256
Albafuran C,4TMS,isomer #25	CC1=CC(C2=CC3=C(C=C2O[Si](C)(C)C)OC(C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O[Si](C)(C)C)C(C2=CC=C(O)C=C2O)C1	5701.0	Semi standard non polar	33892256
Albafuran C,4TMS,isomer #3	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O[Si](C)(C)C)C(C2=CC=C(O)C=C2O[Si](C)(C)C)C1	5645.7	Semi standard non polar	33892256
Albafuran C,4TMS,isomer #4	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O)C(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C1	5590.2	Semi standard non polar	33892256
Albafuran C,4TMS,isomer #5	CC1=CC(C2=CC3=C(C=C2O[Si](C)(C)C)OC(C2=CC(O)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O[Si](C)(C)C)C=C2O)C(C2=CC=C(O)C=C2O[Si](C)(C)C)C1	5547.0	Semi standard non polar	33892256
Albafuran C,4TMS,isomer #6	CC1=CC(C2=CC3=C(C=C2O[Si](C)(C)C)OC(C2=CC(O)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O[Si](C)(C)C)C(C2=CC=C(O)C=C2O[Si](C)(C)C)C1	5645.4	Semi standard non polar	33892256
Albafuran C,4TMS,isomer #7	CC1=CC(C2=CC3=C(C=C2O[Si](C)(C)C)OC(C2=CC(O)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O)C(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C1	5566.3	Semi standard non polar	33892256
Albafuran C,4TMS,isomer #8	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(C2=CC=C(O)C=C2O[Si](C)(C)C)C1	5633.0	Semi standard non polar	33892256
Albafuran C,4TMS,isomer #9	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O[Si](C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O[Si](C)(C)C)C=C2O)C(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C1	5557.5	Semi standard non polar	33892256
Albafuran C,1TBDMS,isomer #1	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O)C(C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)C1	6143.5	Semi standard non polar	33892256
Albafuran C,1TBDMS,isomer #2	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O)C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)C1	6178.9	Semi standard non polar	33892256
Albafuran C,1TBDMS,isomer #3	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)C(C2=CC=C(O)C=C2O)C1	6175.6	Semi standard non polar	33892256
Albafuran C,1TBDMS,isomer #4	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)C(C2=CC=C(O)C=C2O)C1	6119.9	Semi standard non polar	33892256
Albafuran C,1TBDMS,isomer #5	CC1=CC(C2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O)C(C2=CC=C(O)C=C2O)C1	6136.0	Semi standard non polar	33892256
Albafuran C,1TBDMS,isomer #6	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O)C(C2=CC=C(O)C=C2O)C1	6148.4	Semi standard non polar	33892256
Albafuran C,2TBDMS,isomer #1	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O)C(C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)C1	6404.0	Semi standard non polar	33892256
Albafuran C,2TBDMS,isomer #10	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)C(C2=CC=C(O)C=C2O)C1	6425.5	Semi standard non polar	33892256
Albafuran C,2TBDMS,isomer #11	CC1=CC(C2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)C(C2=CC=C(O)C=C2O)C1	6413.0	Semi standard non polar	33892256
Albafuran C,2TBDMS,isomer #12	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C(C2=CC=C(O)C=C2O)C1	6399.4	Semi standard non polar	33892256
Albafuran C,2TBDMS,isomer #13	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)C(C2=CC=C(O)C=C2O)C1	6397.0	Semi standard non polar	33892256
Albafuran C,2TBDMS,isomer #14	CC1=CC(C2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)C(C2=CC=C(O)C=C2O)C1	6384.4	Semi standard non polar	33892256
Albafuran C,2TBDMS,isomer #15	CC1=CC(C2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)OC(C2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O)C(C2=CC=C(O)C=C2O)C1	6397.9	Semi standard non polar	33892256
Albafuran C,2TBDMS,isomer #16	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O)C(C2=CC=C(O)C=C2O)C1	6416.5	Semi standard non polar	33892256
Albafuran C,2TBDMS,isomer #2	CC1=CC(C2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O)C(C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)C1	6400.9	Semi standard non polar	33892256
Albafuran C,2TBDMS,isomer #3	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)C(C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)C1	6421.1	Semi standard non polar	33892256
Albafuran C,2TBDMS,isomer #4	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)C(C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)C1	6391.1	Semi standard non polar	33892256
Albafuran C,2TBDMS,isomer #5	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O)C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C1	6410.3	Semi standard non polar	33892256
Albafuran C,2TBDMS,isomer #6	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O)C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)C1	6429.2	Semi standard non polar	33892256
Albafuran C,2TBDMS,isomer #7	CC1=CC(C2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O)C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)C1	6416.6	Semi standard non polar	33892256
Albafuran C,2TBDMS,isomer #8	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)C1	6438.7	Semi standard non polar	33892256
Albafuran C,2TBDMS,isomer #9	CC1=CC(C2=CC3=C(C=C2O)OC(C2=CC(O)=CC(O)=C2)=C3)C(C(=O)C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)C1	6414.7	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 C GC-MS (Non-derivatized) - 70eV, Positive	splash10-052o-3943310000-636bea0538711e2f8c1c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albafuran C GC-MS (1 TMS) - 70eV, Positive	splash10-000i-5695037000-6e40c92ecef8625f75dd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albafuran C GC-MS ("Albafuran C,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albafuran C GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albafuran C GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albafuran C GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albafuran C GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albafuran C GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albafuran C GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albafuran C GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albafuran C GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albafuran C GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albafuran C GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albafuran C GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albafuran C GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albafuran C GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albafuran C GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albafuran C GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albafuran C GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albafuran C GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albafuran C GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albafuran C GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albafuran C GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albafuran C GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albafuran C GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	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 C 10V, Positive-QTOF	splash10-001i-0110390000-287ccff55ecf18fcf3a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albafuran C 20V, Positive-QTOF	splash10-0079-0931550000-5de6cddf8b7a2d4fca94	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albafuran C 40V, Positive-QTOF	splash10-052r-1963210000-eb7e48a2e72379b868d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albafuran C 10V, Negative-QTOF	splash10-004i-0000090000-f2e4b81f0f49d5484e4f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albafuran C 20V, Negative-QTOF	splash10-004i-0010190000-54b73813e759f106097b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albafuran C 40V, Negative-QTOF	splash10-0a4l-1640190000-9dd84c9fb973f07f8d2d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albafuran C 10V, Negative-QTOF	splash10-004i-0000090000-98b2b6c0c5d534ba5042	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albafuran C 20V, Negative-QTOF	splash10-004r-0220090000-21fabd91c4168073fa11	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albafuran C 40V, Negative-QTOF	splash10-054n-1421890000-c941c6268b02db568f24	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albafuran C 10V, Positive-QTOF	splash10-001i-0000390000-cee69e1bc9356f402e33	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albafuran C 20V, Positive-QTOF	splash10-0083-0911650000-3c865c5c6beddcc83a6e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albafuran C 40V, Positive-QTOF	splash10-0gyc-0421940000-09698545ddb7ea3b47a7	2021-09-25	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

FDB001383

KNApSAcK ID

C00008077

Chemspider ID

35013128

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72549442

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1813471

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 C (HMDB0030073)

MOL for HMDB0030073 (Albafuran C)

3D MOL for HMDB0030073 (Albafuran C)

3D SDF for HMDB0030073 (Albafuran C)

3D-SDF for HMDB0030073 (Albafuran C)

PDB for HMDB0030073 (Albafuran C)

3D PDB for HMDB0030073 (Albafuran C)

SMILES for HMDB0030073 (Albafuran C)

INCHI for HMDB0030073 (Albafuran C)

Structure for HMDB0030073 (Albafuran C)

3D Structure for HMDB0030073 (Albafuran C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra