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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:50:12 UTC

Update Date

2022-03-07 02:56:33 UTC

HMDB ID

HMDB0040304

Secondary Accession Numbers

HMDB40304

Metabolite Identification

Common Name

Cyclocommunol

Description

Cyclocommunol 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, cyclocommunol is considered to be a flavonoid. Cyclocommunol has been detected, but not quantified in, breadfruits (Artocarpus altilis) and fruits. This could make cyclocommunol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cyclocommunol.

Structure

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


  Mrv0541 05061311442D          

 26 29  0  0  0  0            999 V2000
    0.9845    5.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    6.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    2.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    5.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    3.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    6.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    2.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    3.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    3.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    3.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    4.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    3.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    4.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    3.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    2.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    1.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    4.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    4.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    4.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    2.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  6  2  0  0  0  0
 11  8  1  0  0  0  0
 12  4  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  2  0  0  0  0
 15  5  1  0  0  0  0
 16  8  2  0  0  0  0
 17 13  2  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 12  1  0  0  0  0
 20 18  2  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 23 13  1  0  0  0  0
 24 19  2  0  0  0  0
 25 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 26 20  1  0  0  0  0
M  END

HMDB0040304
     RDKit          3D
Cyclocommunol
 42 45  0  0  0  0  0  0  0  0999 V2000
    0.9640    4.0422    0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907    3.4433   -0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6439    4.3319   -1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680    2.1461   -0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111    1.1837    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219    0.7138    0.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6028   -0.6092    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -0.9875    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405   -2.2955    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6837   -2.6708    0.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306   -3.2302    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981   -2.8862    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424   -1.5639    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155   -1.1907    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933   -2.1316    0.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799   -1.8624    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056   -2.8737   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531   -2.5832   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2208   -3.5757   -0.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6393   -1.2644    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073   -0.2473    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0870    1.0785    0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518   -0.5387    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    0.4757    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555    1.6817    0.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115    0.1446    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140    5.1453    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894    3.8717    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951    3.6264    1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2961    5.3470   -1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875    3.9192   -2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6352    4.4544   -2.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437    1.6992   -1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7548    1.7142    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125   -0.2290    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437   -2.6783   -0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825   -4.2800   -0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468   -3.6568   -0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285   -3.9124   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5459   -3.9922    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6920   -1.0440    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0677    1.2850    0.3108 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  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26  5  1  0
 13  7  1  0
 26 14  2  0
 23 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 22 42  1  0
M  END


  Mrv0541 05061311442D          

 26 29  0  0  0  0            999 V2000
    0.9845    5.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    6.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    2.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    5.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    3.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    6.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    2.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    3.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    3.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    3.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    4.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    3.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    4.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    3.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    2.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    1.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    4.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    4.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    4.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    2.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  6  2  0  0  0  0
 11  8  1  0  0  0  0
 12  4  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  2  0  0  0  0
 15  5  1  0  0  0  0
 16  8  2  0  0  0  0
 17 13  2  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 12  1  0  0  0  0
 20 18  2  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 23 13  1  0  0  0  0
 24 19  2  0  0  0  0
 25 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040304

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CC1OC2=C(C=CC(O)=C2)C2=C1C(=O)C1=C(O)C=C(O)C=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C20H16O6/c1-9(2)5-15-18-19(24)17-13(23)6-11(22)8-16(17)26-20(18)12-4-3-10(21)7-14(12)25-15/h3-8,15,21-23H,1-2H3

> <INCHI_KEY>
VHNPAPHWKVLGHG-UHFFFAOYSA-N

> <FORMULA>
C20H16O6

> <MOLECULAR_WEIGHT>
352.3374

> <EXACT_MASS>
352.094688244

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.273844264461616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.6033874290000005

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.606946030869528

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.573270955141229

> <JCHEM_PKA_STRONGEST_BASIC>
-4.820192421774665

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
96.03599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclocommunol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040304
     RDKit          3D
Cyclocommunol
 42 45  0  0  0  0  0  0  0  0999 V2000
    0.9640    4.0422    0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907    3.4433   -0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6439    4.3319   -1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680    2.1461   -0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111    1.1837    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219    0.7138    0.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6028   -0.6092    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -0.9875    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405   -2.2955    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6837   -2.6708    0.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306   -3.2302    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981   -2.8862    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424   -1.5639    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155   -1.1907    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933   -2.1316    0.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799   -1.8624    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056   -2.8737   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531   -2.5832   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2208   -3.5757   -0.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6393   -1.2644    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073   -0.2473    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0870    1.0785    0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518   -0.5387    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    0.4757    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555    1.6817    0.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115    0.1446    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140    5.1453    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894    3.8717    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951    3.6264    1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2961    5.3470   -1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875    3.9192   -2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6352    4.4544   -2.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437    1.6992   -1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7548    1.7142    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125   -0.2290    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437   -2.6783   -0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825   -4.2800   -0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468   -3.6568   -0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285   -3.9124   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5459   -3.9922    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6920   -1.0440    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0677    1.2850    0.3108 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  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26  5  1  0
 13  7  1  0
 26 14  2  0
 23 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 22 42  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.838  10.920   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.854  12.666   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.830   3.935   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.342   4.226   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.358  10.047   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.903   5.681   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.326   6.554   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.887   3.935   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.350  11.211   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.179   5.099   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.399   4.226   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.846   5.681   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.895   6.845   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.838   6.845   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.854   8.591   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.879   5.099   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.383   6.554   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.862   7.427   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.374   7.718   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.358   5.972   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.691   4.808   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.407   3.062   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.399   8.300   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.879   9.173   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.342   8.300   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.366   4.808   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3    4   10                                                       
CONECT    4    3   12                                                       
CONECT    5    9   15                                                       
CONECT    6   11   13                                                       
CONECT    7   10   14                                                       
CONECT    8   11   16                                                       
CONECT    9    1    2    5                                                  
CONECT   10    3    7   21                                                  
CONECT   11    6    8   22                                                  
CONECT   12    4   14   20                                                  
CONECT   13    6   17   23                                                  
CONECT   14    7   12   25                                                  
CONECT   15    5   18   25                                                  
CONECT   16    8   17   26                                                  
CONECT   17   13   16   19                                                  
CONECT   18   15   19   20                                                  
CONECT   19   17   18   24                                                  
CONECT   20   12   18   26                                                  
CONECT   21   10                                                            
CONECT   22   11                                                            
CONECT   23   13                                                            
CONECT   24   19                                                            
CONECT   25   14   15                                                       
CONECT   26   16   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0040304
HETATM    1  C1  UNL     1       0.964   4.042   0.853  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.791   3.443  -0.500  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.644   4.332  -1.675  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.768   2.146  -0.653  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.911   1.184   0.493  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.222   0.714   0.478  1.00  0.00           O  
HETATM    7  C6  UNL     1       2.603  -0.609   0.328  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.929  -0.988   0.325  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.340  -2.295   0.179  1.00  0.00           C  
HETATM   10  O2  UNL     1       5.684  -2.671   0.176  1.00  0.00           O  
HETATM   11  C9  UNL     1       3.331  -3.230   0.031  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.998  -2.886   0.030  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.642  -1.564   0.180  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.215  -1.191   0.180  1.00  0.00           C  
HETATM   15  O3  UNL     1      -0.693  -2.132   0.035  1.00  0.00           O  
HETATM   16  C13 UNL     1      -1.980  -1.862   0.026  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.906  -2.874  -0.128  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.253  -2.583  -0.136  1.00  0.00           C  
HETATM   19  O4  UNL     1      -5.221  -3.576  -0.289  1.00  0.00           O  
HETATM   20  C16 UNL     1      -4.639  -1.264   0.013  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.707  -0.247   0.168  1.00  0.00           C  
HETATM   22  O5  UNL     1      -4.087   1.078   0.317  1.00  0.00           O  
HETATM   23  C18 UNL     1      -2.352  -0.539   0.176  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.429   0.476   0.330  1.00  0.00           C  
HETATM   25  O6  UNL     1      -1.756   1.682   0.467  1.00  0.00           O  
HETATM   26  C20 UNL     1      -0.111   0.145   0.332  1.00  0.00           C  
HETATM   27  H1  UNL     1       1.114   5.145   0.781  1.00  0.00           H  
HETATM   28  H2  UNL     1       0.089   3.872   1.487  1.00  0.00           H  
HETATM   29  H3  UNL     1       1.895   3.626   1.329  1.00  0.00           H  
HETATM   30  H4  UNL     1       0.296   5.347  -1.382  1.00  0.00           H  
HETATM   31  H5  UNL     1      -0.087   3.919  -2.405  1.00  0.00           H  
HETATM   32  H6  UNL     1       1.635   4.454  -2.163  1.00  0.00           H  
HETATM   33  H7  UNL     1       0.644   1.699  -1.624  1.00  0.00           H  
HETATM   34  H8  UNL     1       0.755   1.714   1.463  1.00  0.00           H  
HETATM   35  H9  UNL     1       4.713  -0.229   0.443  1.00  0.00           H  
HETATM   36  H10 UNL     1       6.144  -2.678  -0.745  1.00  0.00           H  
HETATM   37  H11 UNL     1       3.583  -4.280  -0.089  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.247  -3.657  -0.088  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.629  -3.912  -0.246  1.00  0.00           H  
HETATM   40  H14 UNL     1      -5.546  -3.992   0.598  1.00  0.00           H  
HETATM   41  H15 UNL     1      -5.692  -1.044   0.006  1.00  0.00           H  
HETATM   42  H16 UNL     1      -5.068   1.285   0.311  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4    4
CONECT    3   30   31   32
CONECT    4    5   33
CONECT    5    6   26   34
CONECT    6    7
CONECT    7    8    8   13
CONECT    8    9   35
CONECT    9   10   11   11
CONECT   10   36
CONECT   11   12   37
CONECT   12   13   13   38
CONECT   13   14
CONECT   14   15   26   26
CONECT   15   16
CONECT   16   17   17   23
CONECT   17   18   39
CONECT   18   19   20   20
CONECT   19   40
CONECT   20   21   41
CONECT   21   22   23   23
CONECT   22   42
CONECT   23   24
CONECT   24   25   25   26
END

HMDB0040304
     RDKit          3D
Cyclocommunol
 42 45  0  0  0  0  0  0  0  0999 V2000
    0.9640    4.0422    0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907    3.4433   -0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6439    4.3319   -1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680    2.1461   -0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111    1.1837    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219    0.7138    0.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6028   -0.6092    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -0.9875    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405   -2.2955    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6837   -2.6708    0.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306   -3.2302    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981   -2.8862    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424   -1.5639    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155   -1.1907    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933   -2.1316    0.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799   -1.8624    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056   -2.8737   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531   -2.5832   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2208   -3.5757   -0.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6393   -1.2644    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073   -0.2473    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0870    1.0785    0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518   -0.5387    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    0.4757    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555    1.6817    0.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115    0.1446    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140    5.1453    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894    3.8717    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951    3.6264    1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2961    5.3470   -1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875    3.9192   -2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6352    4.4544   -2.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437    1.6992   -1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7548    1.7142    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125   -0.2290    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437   -2.6783   -0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825   -4.2800   -0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468   -3.6568   -0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285   -3.9124   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5459   -3.9922    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6920   -1.0440    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0677    1.2850    0.3108 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  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26  5  1  0
 13  7  1  0
 26 14  2  0
 23 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 22 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,8,10-Trihydroxy-6-(2-methyl-1-propenyl)-6H,7H-[1]benzopyrano[4,3-b]benzopyran-7-one, 9ci	HMDB

Chemical Formula

C₂₀H₁₆O₆

Average Molecular Weight

352.3374

Monoisotopic Molecular Weight

352.094688244

IUPAC Name

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

Traditional Name

cyclocommunol

CAS Registry Number

145643-96-5

SMILES

CC(C)=CC1OC2=C(C=CC(O)=C2)C2=C1C(=O)C1=C(O)C=C(O)C=C1O2

InChI Identifier

InChI=1S/C20H16O6/c1-9(2)5-15-18-19(24)17-13(23)6-11(22)8-16(17)26-20(18)12-4-3-10(21)7-14(12)25-15/h3-8,15,21-23H,1-2H3

InChI Key

VHNPAPHWKVLGHG-UHFFFAOYSA-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
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 (LMPK12110937 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040304)
Cell membrane (HMDB: HMDB0040304)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040304)

Source

Exogenous

Exogenous (HMDB: HMDB0040304)

Food

Food (HMDB: HMDB0040304)

Fruit

Tropical fruit

Breadfruit (FooDB: FOOD00309)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0040304)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040304)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	160 - 162 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.68 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	0.028 g/L	ALOGPS
logP	3.52	ALOGPS
logP	3.6	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	6.57	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	1	ChemAxon
Refractivity	96.04 m³·mol⁻¹	ChemAxon
Polarizability	36.27 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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+H]+	181.224	30932474
DeepCCS	[M-H]-	178.866	30932474
DeepCCS	[M-2H]-	213.034	30932474
DeepCCS	[M+Na]+	188.328	30932474
AllCCS	[M+H]+	181.7	32859911
AllCCS	[M+H-H2O]+	178.5	32859911
AllCCS	[M+NH4]+	184.7	32859911
AllCCS	[M+Na]+	185.6	32859911
AllCCS	[M-H]-	183.1	32859911
AllCCS	[M+Na-2H]-	182.1	32859911
AllCCS	[M+HCOO]-	181.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclocommunol	CC(C)=CC1OC2=C(C=CC(O)=C2)C2=C1C(=O)C1=C(O)C=C(O)C=C1O2	5188.9	Standard polar	33892256
Cyclocommunol	CC(C)=CC1OC2=C(C=CC(O)=C2)C2=C1C(=O)C1=C(O)C=C(O)C=C1O2	3236.2	Standard non polar	33892256
Cyclocommunol	CC(C)=CC1OC2=C(C=CC(O)=C2)C2=C1C(=O)C1=C(O)C=C(O)C=C1O2	3509.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyclocommunol,1TMS,isomer #1	CC(C)=CC1OC2=CC(O[Si](C)(C)C)=CC=C2C2=C1C(=O)C1=C(O)C=C(O)C=C1O2	3403.5	Semi standard non polar	33892256
Cyclocommunol,1TMS,isomer #2	CC(C)=CC1OC2=CC(O)=CC=C2C2=C1C(=O)C1=C(O[Si](C)(C)C)C=C(O)C=C1O2	3372.9	Semi standard non polar	33892256
Cyclocommunol,1TMS,isomer #3	CC(C)=CC1OC2=CC(O)=CC=C2C2=C1C(=O)C1=C(O)C=C(O[Si](C)(C)C)C=C1O2	3402.4	Semi standard non polar	33892256
Cyclocommunol,2TMS,isomer #1	CC(C)=CC1OC2=CC(O[Si](C)(C)C)=CC=C2C2=C1C(=O)C1=C(O)C=C(O[Si](C)(C)C)C=C1O2	3333.5	Semi standard non polar	33892256
Cyclocommunol,2TMS,isomer #2	CC(C)=CC1OC2=CC(O[Si](C)(C)C)=CC=C2C2=C1C(=O)C1=C(O[Si](C)(C)C)C=C(O)C=C1O2	3306.4	Semi standard non polar	33892256
Cyclocommunol,2TMS,isomer #3	CC(C)=CC1OC2=CC(O)=CC=C2C2=C1C(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C1O2	3306.8	Semi standard non polar	33892256
Cyclocommunol,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(O[Si](C)(C)C)C=C1O2	3318.3	Semi standard non polar	33892256
Cyclocommunol,1TBDMS,isomer #1	CC(C)=CC1OC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C2C2=C1C(=O)C1=C(O)C=C(O)C=C1O2	3639.9	Semi standard non polar	33892256
Cyclocommunol,1TBDMS,isomer #2	CC(C)=CC1OC2=CC(O)=CC=C2C2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C1O2	3621.1	Semi standard non polar	33892256
Cyclocommunol,1TBDMS,isomer #3	CC(C)=CC1OC2=CC(O)=CC=C2C2=C1C(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C1O2	3640.2	Semi standard non polar	33892256
Cyclocommunol,2TBDMS,isomer #1	CC(C)=CC1OC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C2C2=C1C(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C1O2	3821.9	Semi standard non polar	33892256
Cyclocommunol,2TBDMS,isomer #2	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(O)C=C1O2	3786.1	Semi standard non polar	33892256
Cyclocommunol,2TBDMS,isomer #3	CC(C)=CC1OC2=CC(O)=CC=C2C2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C1O2	3775.2	Semi standard non polar	33892256
Cyclocommunol,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(O[Si](C)(C)C(C)(C)C)C=C1O2	3966.9	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 - Cyclocommunol GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-3239000000-7ce059d0b771651cba2e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclocommunol GC-MS (3 TMS) - 70eV, Positive	splash10-0udi-3420980000-8c3c9c1c80ebd438e012	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclocommunol 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 - Cyclocommunol 10V, Positive-QTOF	splash10-0udi-1009000000-4c57c03f69207e03b250	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocommunol 20V, Positive-QTOF	splash10-0f72-3149000000-62316f8775a02f8911ce	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocommunol 40V, Positive-QTOF	splash10-0a4i-9000000000-72252b02615db399be36	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocommunol 10V, Negative-QTOF	splash10-0udi-0009000000-4412e72e0d50abec169b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocommunol 20V, Negative-QTOF	splash10-0udi-0009000000-89ef441d3944f90d9f79	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocommunol 40V, Negative-QTOF	splash10-0pc0-7987000000-4e12af256affc9556b9d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocommunol 10V, Positive-QTOF	splash10-0udi-0009000000-2baef9d2edd9c62c0a8d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocommunol 20V, Positive-QTOF	splash10-0udi-0009000000-2baef9d2edd9c62c0a8d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocommunol 40V, Positive-QTOF	splash10-0udi-0839000000-dae52b9d2c2f6177dd80	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocommunol 10V, Negative-QTOF	splash10-0udi-0009000000-d5a9a277007b8b8b5d1b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocommunol 20V, Negative-QTOF	splash10-0udi-0009000000-d5a9a277007b8b8b5d1b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocommunol 40V, Negative-QTOF	splash10-0f6x-0693000000-4d42f5b835247a7bab22	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020027

KNApSAcK ID

C00004102

Chemspider ID

8491452

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10315987

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1882501

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 Cyclocommunol (HMDB0040304)

MOL for HMDB0040304 (Cyclocommunol)

3D MOL for HMDB0040304 (Cyclocommunol)

3D SDF for HMDB0040304 (Cyclocommunol)

3D-SDF for HMDB0040304 (Cyclocommunol)

PDB for HMDB0040304 (Cyclocommunol)

3D PDB for HMDB0040304 (Cyclocommunol)

SMILES for HMDB0040304 (Cyclocommunol)

INCHI for HMDB0040304 (Cyclocommunol)

Structure for HMDB0040304 (Cyclocommunol)

3D Structure for HMDB0040304 (Cyclocommunol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra