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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:01:40 UTC

Update Date

2022-03-07 02:56:36 UTC

HMDB ID

HMDB0040480

Secondary Accession Numbers

HMDB40480

Metabolite Identification

Common Name

Cyclocommunin

Description

Cyclocommunin belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton. Thus, cyclocommunin is considered to be a flavonoid. Cyclocommunin has been detected, but not quantified in, fruits. This could make cyclocommunin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cyclocommunin.

Structure

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

  Mrv0541 02241217402D          

 31 34  0  0  0  0            999 V2000
   -2.1234   -1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234   -0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447    0.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447    0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859    2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447    2.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234    2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4022    0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4022    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808   -0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808   -1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2071    2.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432    1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432   -0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859   -0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859   -1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646   -2.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447   -1.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660   -1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0040480
     RDKit          3D
Cyclocommunin
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.9656    1.8156    3.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743    1.0622    2.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577    1.7025    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3774   -0.1387    2.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2325   -0.9974    0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3485   -0.9920    0.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3138   -0.8075   -1.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615   -0.8304   -2.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3716   -0.6394   -3.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5290   -0.6658   -4.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773   -0.4198   -4.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331   -0.3948   -3.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309   -0.5866   -2.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8847   -0.5552   -1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   -0.3441   -1.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092   -0.3032   -1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827   -0.0789   -1.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -0.0364   -1.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501    0.1988   -1.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140   -0.2134    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500   -0.1772    0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2610    0.0210    0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4517    0.0338    1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0806    1.4225    1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4463   -1.0179    1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047   -0.4449    0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926   -0.6181    2.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3976   -0.4890    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886   -0.7127    0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269   -0.8838    2.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9731   -0.7463    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584    1.1357    4.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8175    2.5173    3.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0171    2.4000    3.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896    1.6402   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202    2.7855    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2932    1.1930    0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0234   -0.5818    2.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375   -2.0756    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4076   -1.0036   -1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8814   -1.5280   -4.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1223   -0.2707   -5.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651   -0.2275   -3.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515    0.0628   -2.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9142    0.3303   -2.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769   -0.3369    2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4368    0.1843   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765   -0.0769    2.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6285    1.5102    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2284    2.1293    1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7309    1.6528    2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3380   -1.8703    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3563   -1.3559    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4678   -0.5933    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1049   -0.7840    2.9651 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  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 20 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31  5  1  0
 13  7  1  0
 31 14  2  0
 28 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  8 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 17 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
 27 55  1  0
M  END

  Mrv0541 02241217402D          

 31 34  0  0  0  0            999 V2000
   -2.1234   -1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234   -0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447    0.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447    0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859    2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447    2.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234    2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4022    0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4022    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808   -0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808   -1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2071    2.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432    1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432   -0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859   -0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859   -1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646   -2.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447   -1.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660   -1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040480

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)\C=C\C1=C(O)C=C2OC3=C(C(OC4=CC(O)=CC=C34)C=C(C)C)C(=O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O6/c1-12(2)5-7-15-17(27)11-20-21(23(15)28)24(29)22-19(9-13(3)4)30-18-10-14(26)6-8-16(18)25(22)31-20/h5-12,19,26-28H,1-4H3/b7-5+

> <INCHI_KEY>
AXHZIEAQVMBUKO-FNORWQNLSA-N

> <FORMULA>
C25H24O6

> <MOLECULAR_WEIGHT>
420.4545

> <EXACT_MASS>
420.1572885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.57696114159148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,8-trihydroxy-2-[(1E)-3-methylbut-1-en-1-yl]-11-(2-methylprop-1-en-1-yl)-11,12-dihydro-5,10-dioxatetraphen-12-one

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
5.458312253000001

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.554549635290865

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.51560766691931

> <JCHEM_PKA_STRONGEST_BASIC>
-4.818513744184761

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
120.54539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
brosimone I

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040480
     RDKit          3D
Cyclocommunin
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.9656    1.8156    3.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743    1.0622    2.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577    1.7025    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3774   -0.1387    2.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2325   -0.9974    0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3485   -0.9920    0.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3138   -0.8075   -1.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615   -0.8304   -2.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3716   -0.6394   -3.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5290   -0.6658   -4.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773   -0.4198   -4.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331   -0.3948   -3.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309   -0.5866   -2.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8847   -0.5552   -1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   -0.3441   -1.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092   -0.3032   -1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827   -0.0789   -1.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -0.0364   -1.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501    0.1988   -1.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140   -0.2134    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500   -0.1772    0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2610    0.0210    0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4517    0.0338    1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0806    1.4225    1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4463   -1.0179    1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047   -0.4449    0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926   -0.6181    2.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3976   -0.4890    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886   -0.7127    0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269   -0.8838    2.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9731   -0.7463    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584    1.1357    4.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8175    2.5173    3.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0171    2.4000    3.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896    1.6402   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202    2.7855    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2932    1.1930    0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0234   -0.5818    2.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375   -2.0756    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4076   -1.0036   -1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8814   -1.5280   -4.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1223   -0.2707   -5.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651   -0.2275   -3.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515    0.0628   -2.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9142    0.3303   -2.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769   -0.3369    2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4368    0.1843   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765   -0.0769    2.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6285    1.5102    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2284    2.1293    1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7309    1.6528    2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3380   -1.8703    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3563   -1.3559    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4678   -0.5933    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1049   -0.7840    2.9651 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  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 20 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31  5  1  0
 13  7  1  0
 31 14  2  0
 28 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  8 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 17 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
 27 55  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      -3.964  -2.243   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.964  -0.747   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.310   0.001   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.310   1.495   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.507   2.243   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.507   3.739   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.310   4.487   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.964   3.739   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.964   2.243   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.617   1.495   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.617   0.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.271  -0.747   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.271  -2.243   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -7.853   4.487   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.271   2.243   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.076   1.495   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.271   2.243   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.617   1.495   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.814   2.243   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.076   0.001   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.271  -0.747   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.271  -2.243   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.617   0.001   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.814  -0.747   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.161   0.001   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.853   0.001   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.507  -0.747   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.507  -2.243   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.161  -4.487   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.310  -2.991   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.657  -2.243   0.000  0.00  0.00           C+0
CONECT    1    2   30                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    8   10                                                  
CONECT   10    9   11   15                                                  
CONECT   11    2   10   12                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12                                                            
CONECT   14    6                                                            
CONECT   15   10   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18                                                            
CONECT   20   12   16   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   18   21   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   27                                                       
CONECT   26   27                                                            
CONECT   27   25   26   28                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30    1   29   31                                                  
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0040480
HETATM    1  C1  UNL     1      -3.966   1.816   3.315  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.874   1.062   2.043  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.358   1.703   0.798  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.377  -0.139   2.021  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.233  -0.997   0.805  1.00  0.00           C  
HETATM    6  O1  UNL     1      -4.349  -0.992   0.005  1.00  0.00           O  
HETATM    7  C6  UNL     1      -4.314  -0.808  -1.353  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.462  -0.830  -2.139  1.00  0.00           C  
HETATM    9  C8  UNL     1      -5.372  -0.639  -3.498  1.00  0.00           C  
HETATM   10  O2  UNL     1      -6.529  -0.666  -4.265  1.00  0.00           O  
HETATM   11  C9  UNL     1      -4.177  -0.420  -4.151  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.033  -0.395  -3.384  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.131  -0.587  -2.025  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.885  -0.555  -1.231  1.00  0.00           C  
HETATM   15  O3  UNL     1      -0.743  -0.344  -1.838  1.00  0.00           O  
HETATM   16  C13 UNL     1       0.409  -0.303  -1.176  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.583  -0.079  -1.853  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.772  -0.036  -1.171  1.00  0.00           C  
HETATM   19  O4  UNL     1       3.950   0.199  -1.927  1.00  0.00           O  
HETATM   20  C16 UNL     1       2.814  -0.213   0.174  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.050  -0.177   0.953  1.00  0.00           C  
HETATM   22  C18 UNL     1       5.261   0.021   0.535  1.00  0.00           C  
HETATM   23  C19 UNL     1       6.452   0.034   1.446  1.00  0.00           C  
HETATM   24  C20 UNL     1       7.081   1.423   1.294  1.00  0.00           C  
HETATM   25  C21 UNL     1       7.446  -1.018   1.082  1.00  0.00           C  
HETATM   26  C22 UNL     1       1.605  -0.445   0.874  1.00  0.00           C  
HETATM   27  O5  UNL     1       1.693  -0.618   2.230  1.00  0.00           O  
HETATM   28  C23 UNL     1       0.398  -0.489   0.189  1.00  0.00           C  
HETATM   29  C24 UNL     1      -0.789  -0.713   0.850  1.00  0.00           C  
HETATM   30  O6  UNL     1      -0.827  -0.884   2.085  1.00  0.00           O  
HETATM   31  C25 UNL     1      -1.973  -0.746   0.105  1.00  0.00           C  
HETATM   32  H1  UNL     1      -4.058   1.136   4.202  1.00  0.00           H  
HETATM   33  H2  UNL     1      -4.817   2.517   3.339  1.00  0.00           H  
HETATM   34  H3  UNL     1      -3.017   2.400   3.431  1.00  0.00           H  
HETATM   35  H4  UNL     1      -3.590   1.640  -0.002  1.00  0.00           H  
HETATM   36  H5  UNL     1      -4.620   2.785   0.984  1.00  0.00           H  
HETATM   37  H6  UNL     1      -5.293   1.193   0.489  1.00  0.00           H  
HETATM   38  H7  UNL     1      -3.023  -0.582   2.968  1.00  0.00           H  
HETATM   39  H8  UNL     1      -3.137  -2.076   1.188  1.00  0.00           H  
HETATM   40  H9  UNL     1      -6.408  -1.004  -1.627  1.00  0.00           H  
HETATM   41  H10 UNL     1      -6.881  -1.528  -4.675  1.00  0.00           H  
HETATM   42  H11 UNL     1      -4.122  -0.271  -5.226  1.00  0.00           H  
HETATM   43  H12 UNL     1      -2.065  -0.227  -3.834  1.00  0.00           H  
HETATM   44  H13 UNL     1       1.552   0.063  -2.928  1.00  0.00           H  
HETATM   45  H14 UNL     1       3.914   0.330  -2.917  1.00  0.00           H  
HETATM   46  H15 UNL     1       3.977  -0.337   2.048  1.00  0.00           H  
HETATM   47  H16 UNL     1       5.437   0.184  -0.498  1.00  0.00           H  
HETATM   48  H17 UNL     1       6.177  -0.077   2.501  1.00  0.00           H  
HETATM   49  H18 UNL     1       7.629   1.510   0.336  1.00  0.00           H  
HETATM   50  H19 UNL     1       6.228   2.129   1.238  1.00  0.00           H  
HETATM   51  H20 UNL     1       7.731   1.653   2.139  1.00  0.00           H  
HETATM   52  H21 UNL     1       7.338  -1.870   1.786  1.00  0.00           H  
HETATM   53  H22 UNL     1       7.356  -1.356   0.025  1.00  0.00           H  
HETATM   54  H23 UNL     1       8.468  -0.593   1.277  1.00  0.00           H  
HETATM   55  H24 UNL     1       1.105  -0.784   2.965  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4    4
CONECT    3   35   36   37
CONECT    4    5   38
CONECT    5    6   31   39
CONECT    6    7
CONECT    7    8    8   13
CONECT    8    9   40
CONECT    9   10   11   11
CONECT   10   41
CONECT   11   12   42
CONECT   12   13   13   43
CONECT   13   14
CONECT   14   15   31   31
CONECT   15   16
CONECT   16   17   17   28
CONECT   17   18   44
CONECT   18   19   20   20
CONECT   19   45
CONECT   20   21   26
CONECT   21   22   22   46
CONECT   22   23   47
CONECT   23   24   25   48
CONECT   24   49   50   51
CONECT   25   52   53   54
CONECT   26   27   28   28
CONECT   27   55
CONECT   28   29
CONECT   29   30   30   31
END

HMDB0040480
     RDKit          3D
Cyclocommunin
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.9656    1.8156    3.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743    1.0622    2.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577    1.7025    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3774   -0.1387    2.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2325   -0.9974    0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3485   -0.9920    0.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3138   -0.8075   -1.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615   -0.8304   -2.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3716   -0.6394   -3.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5290   -0.6658   -4.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773   -0.4198   -4.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331   -0.3948   -3.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309   -0.5866   -2.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8847   -0.5552   -1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   -0.3441   -1.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092   -0.3032   -1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827   -0.0789   -1.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -0.0364   -1.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501    0.1988   -1.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140   -0.2134    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500   -0.1772    0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2610    0.0210    0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4517    0.0338    1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0806    1.4225    1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4463   -1.0179    1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047   -0.4449    0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926   -0.6181    2.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3976   -0.4890    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886   -0.7127    0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269   -0.8838    2.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9731   -0.7463    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584    1.1357    4.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8175    2.5173    3.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0171    2.4000    3.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896    1.6402   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202    2.7855    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2932    1.1930    0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0234   -0.5818    2.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375   -2.0756    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4076   -1.0036   -1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8814   -1.5280   -4.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1223   -0.2707   -5.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651   -0.2275   -3.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515    0.0628   -2.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9142    0.3303   -2.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769   -0.3369    2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4368    0.1843   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765   -0.0769    2.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6285    1.5102    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2284    2.1293    1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7309    1.6528    2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3380   -1.8703    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3563   -1.3559    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4678   -0.5933    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1049   -0.7840    2.9651 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  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 20 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31  5  1  0
 13  7  1  0
 31 14  2  0
 28 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  8 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 17 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
 27 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isocyclomulberrin	HMDB

Chemical Formula

C₂₅H₂₄O₆

Average Molecular Weight

420.4545

Monoisotopic Molecular Weight

420.1572885

IUPAC Name

1,3,8-trihydroxy-2-[(1E)-3-methylbut-1-en-1-yl]-11-(2-methylprop-1-en-1-yl)-11,12-dihydro-5,10-dioxatetraphen-12-one

Traditional Name

brosimone I

CAS Registry Number

145682-71-9

SMILES

CC(C)\C=C\C1=C(O)C=C2OC3=C(C(OC4=CC(O)=CC=C34)C=C(C)C)C(=O)C2=C1O

InChI Identifier

InChI=1S/C25H24O6/c1-12(2)5-7-15-17(27)11-20-21(23(15)28)24(29)22-19(9-13(3)4)30-18-10-14(26)6-8-16(18)25(22)31-20/h5-12,19,26-28H,1-4H3/b7-5+

InChI Key

AXHZIEAQVMBUKO-FNORWQNLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Pyranoflavonoids

Direct Parent

Pyranoflavonoids

Alternative Parents

Substituents

Pyranoflavonoid
Chromone
Benzopyran
1-benzopyran
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Oxacycle
Polyol
Ether
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12110890 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040480)
Cell membrane (HMDB: HMDB0040480)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040480)

Source

Exogenous

Exogenous (HMDB: HMDB0040480)

Food

Food (HMDB: HMDB0040480)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0040480)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040480)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	277 - 279 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.013 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	0.0048 g/L	ALOGPS
logP	4.86	ALOGPS
logP	5.46	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	6.52	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	120.55 m³·mol⁻¹	ChemAxon
Polarizability	45.58 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	233.607	30932474
DeepCCS	[M+Na]+	209.02	30932474
AllCCS	[M+H]+	203.7	32859911
AllCCS	[M+H-H2O]+	201.0	32859911
AllCCS	[M+NH4]+	206.1	32859911
AllCCS	[M+Na]+	206.8	32859911
AllCCS	[M-H]-	200.8	32859911
AllCCS	[M+Na-2H]-	200.6	32859911
AllCCS	[M+HCOO]-	200.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclocommunin	CC(C)\C=C\C1=C(O)C=C2OC3=C(C(OC4=CC(O)=CC=C34)C=C(C)C)C(=O)C2=C1O	5430.0	Standard polar	33892256
Cyclocommunin	CC(C)\C=C\C1=C(O)C=C2OC3=C(C(OC4=CC(O)=CC=C34)C=C(C)C)C(=O)C2=C1O	3502.3	Standard non polar	33892256
Cyclocommunin	CC(C)\C=C\C1=C(O)C=C2OC3=C(C(OC4=CC(O)=CC=C34)C=C(C)C)C(=O)C2=C1O	3768.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyclocommunin,1TMS,isomer #1	CC(C)=CC1OC2=CC(O)=CC=C2C2=C1C(=O)C1=C(O)C(/C=C/C(C)C)=C(O[Si](C)(C)C)C=C1O2	3654.4	Semi standard non polar	33892256
Cyclocommunin,1TMS,isomer #2	CC(C)=CC1OC2=CC(O[Si](C)(C)C)=CC=C2C2=C1C(=O)C1=C(O)C(/C=C/C(C)C)=C(O)C=C1O2	3631.6	Semi standard non polar	33892256
Cyclocommunin,1TMS,isomer #3	CC(C)=CC1OC2=CC(O)=CC=C2C2=C1C(=O)C1=C(O[Si](C)(C)C)C(/C=C/C(C)C)=C(O)C=C1O2	3627.0	Semi standard non polar	33892256
Cyclocommunin,2TMS,isomer #1	CC(C)=CC1OC2=CC(O[Si](C)(C)C)=CC=C2C2=C1C(=O)C1=C(O)C(/C=C/C(C)C)=C(O[Si](C)(C)C)C=C1O2	3589.4	Semi standard non polar	33892256
Cyclocommunin,2TMS,isomer #2	CC(C)=CC1OC2=CC(O)=CC=C2C2=C1C(=O)C1=C(O[Si](C)(C)C)C(/C=C/C(C)C)=C(O[Si](C)(C)C)C=C1O2	3594.1	Semi standard non polar	33892256
Cyclocommunin,2TMS,isomer #3	CC(C)=CC1OC2=CC(O[Si](C)(C)C)=CC=C2C2=C1C(=O)C1=C(O[Si](C)(C)C)C(/C=C/C(C)C)=C(O)C=C1O2	3560.3	Semi standard non polar	33892256
Cyclocommunin,3TMS,isomer #1	CC(C)=CC1OC2=CC(O[Si](C)(C)C)=CC=C2C2=C1C(=O)C1=C(O[Si](C)(C)C)C(/C=C/C(C)C)=C(O[Si](C)(C)C)C=C1O2	3583.2	Semi standard non polar	33892256
Cyclocommunin,1TBDMS,isomer #1	CC(C)=CC1OC2=CC(O)=CC=C2C2=C1C(=O)C1=C(O)C(/C=C/C(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1O2	3897.2	Semi standard non polar	33892256
Cyclocommunin,1TBDMS,isomer #2	CC(C)=CC1OC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C2C2=C1C(=O)C1=C(O)C(/C=C/C(C)C)=C(O)C=C1O2	3860.3	Semi standard non polar	33892256
Cyclocommunin,1TBDMS,isomer #3	CC(C)=CC1OC2=CC(O)=CC=C2C2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(/C=C/C(C)C)=C(O)C=C1O2	3858.0	Semi standard non polar	33892256
Cyclocommunin,2TBDMS,isomer #1	CC(C)=CC1OC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C2C2=C1C(=O)C1=C(O)C(/C=C/C(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1O2	4073.1	Semi standard non polar	33892256
Cyclocommunin,2TBDMS,isomer #2	CC(C)=CC1OC2=CC(O)=CC=C2C2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(/C=C/C(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1O2	4053.7	Semi standard non polar	33892256
Cyclocommunin,2TBDMS,isomer #3	CC(C)=CC1OC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C2C2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(/C=C/C(C)C)=C(O)C=C1O2	4006.2	Semi standard non polar	33892256
Cyclocommunin,3TBDMS,isomer #1	CC(C)=CC1OC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C2C2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(/C=C/C(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1O2	4203.4	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 - Cyclocommunin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6u-1549600000-813f7a7ae60f9ff2856b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclocommunin GC-MS (3 TMS) - 70eV, Positive	splash10-00di-1100049000-29caa2d8b7580e7bc576	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclocommunin 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 - Cyclocommunin 10V, Positive-QTOF	splash10-00di-2002900000-a44f7397631e2a2cdf0d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocommunin 20V, Positive-QTOF	splash10-0aou-7149300000-f9812e0bcec2c310404f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocommunin 40V, Positive-QTOF	splash10-0aor-9000000000-eb63dc3d1688e78cdddf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocommunin 10V, Negative-QTOF	splash10-014i-0000900000-94f49230c6693f621493	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocommunin 20V, Negative-QTOF	splash10-014i-0006900000-d8195d3552954e0f6f5d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocommunin 40V, Negative-QTOF	splash10-0pc0-2937200000-1b8ef5182089d2e43474	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocommunin 10V, Negative-QTOF	splash10-014i-0000900000-e89f00937a4f746a0b2c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocommunin 20V, Negative-QTOF	splash10-014i-0000900000-e89f00937a4f746a0b2c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocommunin 40V, Negative-QTOF	splash10-014l-0190200000-a1118abed2e9f1ffe42a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocommunin 10V, Positive-QTOF	splash10-00di-0000900000-2c722d7f3ff1673a173f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocommunin 20V, Positive-QTOF	splash10-00di-0000900000-2c722d7f3ff1673a173f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocommunin 40V, Positive-QTOF	splash10-00di-0091500000-610818bebc0b22e7d303	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

FDB020239

KNApSAcK ID

C00030075

Chemspider ID

8155115

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9979523

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1883681

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 Cyclocommunin (HMDB0040480)

MOL for HMDB0040480 (Cyclocommunin)

3D MOL for HMDB0040480 (Cyclocommunin)

3D SDF for HMDB0040480 (Cyclocommunin)

3D-SDF for HMDB0040480 (Cyclocommunin)

PDB for HMDB0040480 (Cyclocommunin)

3D PDB for HMDB0040480 (Cyclocommunin)

SMILES for HMDB0040480 (Cyclocommunin)

INCHI for HMDB0040480 (Cyclocommunin)

Structure for HMDB0040480 (Cyclocommunin)

3D Structure for HMDB0040480 (Cyclocommunin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra