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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:05:18 UTC

Update Date

2022-03-07 02:57:00 UTC

HMDB ID

HMDB0041407

Secondary Accession Numbers

HMDB41407

Metabolite Identification

Common Name

Clausarinol

Description

Clausarinol belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety. Clausarinol has been detected, but not quantified in, citrus. This could make clausarinol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Clausarinol.

Structure

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

  Mrv0541 05061312392D          

 30 32  0  0  0  0            999 V2000
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  2  0  0  0  0
 10  2  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 16 12  2  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  2  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 13  1  0  0  0  0
 22  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22  9  1  0  0  0  0
 22 13  1  0  0  0  0
 23  5  1  0  0  0  0
 23  6  1  0  0  0  0
 23 10  1  0  0  0  0
 23 15  1  0  0  0  0
 24  7  1  0  0  0  0
 24  8  1  0  0  0  0
 24 20  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  2  0  0  0  0
 29 18  1  0  0  0  0
 29 21  1  0  0  0  0
 30 19  1  0  0  0  0
 30 24  1  0  0  0  0
M  END

HMDB0041407
     RDKit          3D
Clausarinol
 60 62  0  0  0  0  0  0  0  0999 V2000
    5.1665    1.7924   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.5942   -0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292   -0.5257   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2925   -0.3010    1.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285   -1.8109   -0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1600   -0.5999    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875    0.3169   -0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998    0.3311   -0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251    1.2313   -1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    2.1941   -2.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1352    1.1629   -1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120    0.1909   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575   -0.7246    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243   -1.7501    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410   -2.6070    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -1.1325    2.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6291   -2.6186    1.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474   -3.8048    1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104   -0.6553    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726   -1.5223    0.8489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798   -1.5230    0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395   -2.3778    1.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188    0.1885   -0.3347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8614    1.3940   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2054    1.7455    1.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1701    1.2368   -1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0848    2.5538   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031    3.2338    0.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0533    2.1011   -1.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    3.1929   -2.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4346    2.6123   -1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497    1.9838    0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1156    0.4219   -2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2638    0.2301    1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6626    0.3666    1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5527   -1.2380    1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402   -2.7054   -0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9573   -1.7921   -1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2365   -1.8276   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    1.0700   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    2.3161   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167   -2.0940    0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686   -3.5420    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0568   -2.8659   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -1.9005    3.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669   -0.2349    2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362   -1.0042    1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066   -2.2943    2.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868   -4.4562    1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599   -4.1238    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286    1.6173    1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330    2.7967    1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0230    1.1102    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2153    0.2632   -1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3582    2.0867   -1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0445    1.2086   -0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462    3.2743   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681    2.6967    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018    1.5069   -2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291    3.0106   -3.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  2  3
 13 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 12 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 21  6  1  0
 19  8  1  0
 29 11  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  4 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
 10 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
M  END

  Mrv0541 05061312392D          

 30 32  0  0  0  0            999 V2000
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  2  0  0  0  0
 10  2  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 16 12  2  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  2  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 13  1  0  0  0  0
 22  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22  9  1  0  0  0  0
 22 13  1  0  0  0  0
 23  5  1  0  0  0  0
 23  6  1  0  0  0  0
 23 10  1  0  0  0  0
 23 15  1  0  0  0  0
 24  7  1  0  0  0  0
 24  8  1  0  0  0  0
 24 20  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  2  0  0  0  0
 29 18  1  0  0  0  0
 29 21  1  0  0  0  0
 30 19  1  0  0  0  0
 30 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041407

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C=C)C1=CC2=C(O)C3=C(OC(C)(C)C(O)C3O)C(=C2OC1=O)C(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O6/c1-9-22(3,4)13-11-12-16(25)14-17(26)20(27)24(7,8)30-19(14)15(23(5,6)10-2)18(12)29-21(13)28/h9-11,17,20,25-27H,1-2H2,3-8H3

> <INCHI_KEY>
AMSRLBLJHNYGNW-UHFFFAOYSA-N

> <FORMULA>
C24H30O6

> <MOLECULAR_WEIGHT>
414.4914

> <EXACT_MASS>
414.204238692

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.944508779052796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6,7-trihydroxy-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.7632351370000006

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.737726415816205

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.848955206189551

> <JCHEM_PKA_STRONGEST_BASIC>
-3.726061184812443

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
115.46719999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6,7-trihydroxy-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)-6H,7H-pyrano[3,2-g]chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041407
     RDKit          3D
Clausarinol
 60 62  0  0  0  0  0  0  0  0999 V2000
    5.1665    1.7924   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.5942   -0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292   -0.5257   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2925   -0.3010    1.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285   -1.8109   -0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1600   -0.5999    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875    0.3169   -0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998    0.3311   -0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251    1.2313   -1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    2.1941   -2.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1352    1.1629   -1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120    0.1909   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575   -0.7246    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243   -1.7501    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410   -2.6070    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -1.1325    2.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6291   -2.6186    1.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474   -3.8048    1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104   -0.6553    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726   -1.5223    0.8489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798   -1.5230    0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395   -2.3778    1.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188    0.1885   -0.3347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8614    1.3940   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2054    1.7455    1.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1701    1.2368   -1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0848    2.5538   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031    3.2338    0.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0533    2.1011   -1.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    3.1929   -2.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4346    2.6123   -1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497    1.9838    0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1156    0.4219   -2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2638    0.2301    1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6626    0.3666    1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5527   -1.2380    1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402   -2.7054   -0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9573   -1.7921   -1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2365   -1.8276   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    1.0700   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    2.3161   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167   -2.0940    0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686   -3.5420    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0568   -2.8659   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -1.9005    3.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669   -0.2349    2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362   -1.0042    1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066   -2.2943    2.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868   -4.4562    1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599   -4.1238    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286    1.6173    1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330    2.7967    1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0230    1.1102    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2153    0.2632   -1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3582    2.0867   -1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0445    1.2086   -0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462    3.2743   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681    2.6967    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018    1.5069   -2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291    3.0106   -3.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  2  3
 13 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 12 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 21  6  1  0
 19  8  1  0
 29 11  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  4 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
 10 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  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      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.566   3.644   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.106   0.976   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.541  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.461  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.517   0.267   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.527  -1.447   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   22                                                            
CONECT    4   22                                                            
CONECT    5   23                                                            
CONECT    6   23                                                            
CONECT    7   24                                                            
CONECT    8   24                                                            
CONECT    9    1   22                                                       
CONECT   10    2   23                                                       
CONECT   11   12   13                                                       
CONECT   12   11   16   18                                                  
CONECT   13   11   21   22                                                  
CONECT   14   16   17   19                                                  
CONECT   15   18   19   23                                                  
CONECT   16   12   14   25                                                  
CONECT   17   14   20   26                                                  
CONECT   18   12   15   29                                                  
CONECT   19   14   15   30                                                  
CONECT   20   17   24   27                                                  
CONECT   21   13   28   29                                                  
CONECT   22    3    4    9   13                                             
CONECT   23    5    6   10   15                                             
CONECT   24    7    8   20   30                                             
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27   20                                                            
CONECT   28   21                                                            
CONECT   29   18   21                                                       
CONECT   30   19   24                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0041407
HETATM    1  C1  UNL     1       5.167   1.792  -0.427  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.997   0.594  -0.969  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.629  -0.526  -0.071  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.293  -0.301   1.273  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.128  -1.811  -0.713  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.160  -0.600   0.044  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.387   0.317  -0.649  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.000   0.331  -0.607  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.225   1.231  -1.287  1.00  0.00           C  
HETATM   10  O1  UNL     1       0.776   2.194  -2.068  1.00  0.00           O  
HETATM   11  C10 UNL     1      -1.135   1.163  -1.181  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.712   0.191  -0.391  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.958  -0.725   0.302  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.624  -1.750   1.134  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.541  -2.607   0.267  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.502  -1.133   2.201  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.629  -2.619   1.781  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.347  -3.805   1.273  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.410  -0.655   0.194  1.00  0.00           C  
HETATM   20  O2  UNL     1       1.173  -1.522   0.849  1.00  0.00           O  
HETATM   21  C19 UNL     1       2.480  -1.523   0.799  1.00  0.00           C  
HETATM   22  O3  UNL     1       3.139  -2.378   1.448  1.00  0.00           O  
HETATM   23  O4  UNL     1      -3.119   0.189  -0.335  1.00  0.00           O  
HETATM   24  C20 UNL     1      -3.861   1.394  -0.312  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.205   1.745   1.131  1.00  0.00           C  
HETATM   26  C22 UNL     1      -5.170   1.237  -1.053  1.00  0.00           C  
HETATM   27  C23 UNL     1      -3.085   2.554  -0.879  1.00  0.00           C  
HETATM   28  O5  UNL     1      -2.403   3.234   0.131  1.00  0.00           O  
HETATM   29  C24 UNL     1      -2.053   2.101  -1.889  1.00  0.00           C  
HETATM   30  O6  UNL     1      -1.396   3.193  -2.398  1.00  0.00           O  
HETATM   31  H1  UNL     1       5.435   2.612  -1.078  1.00  0.00           H  
HETATM   32  H2  UNL     1       5.050   1.984   0.629  1.00  0.00           H  
HETATM   33  H3  UNL     1       5.116   0.422  -2.012  1.00  0.00           H  
HETATM   34  H4  UNL     1       6.264   0.230   1.084  1.00  0.00           H  
HETATM   35  H5  UNL     1       4.663   0.367   1.878  1.00  0.00           H  
HETATM   36  H6  UNL     1       5.553  -1.238   1.780  1.00  0.00           H  
HETATM   37  H7  UNL     1       4.640  -2.705  -0.316  1.00  0.00           H  
HETATM   38  H8  UNL     1       4.957  -1.792  -1.803  1.00  0.00           H  
HETATM   39  H9  UNL     1       6.237  -1.828  -0.534  1.00  0.00           H  
HETATM   40  H10 UNL     1       2.869   1.070  -1.262  1.00  0.00           H  
HETATM   41  H11 UNL     1       1.733   2.316  -2.202  1.00  0.00           H  
HETATM   42  H12 UNL     1      -3.517  -2.094   0.095  1.00  0.00           H  
HETATM   43  H13 UNL     1      -2.769  -3.542   0.802  1.00  0.00           H  
HETATM   44  H14 UNL     1      -2.057  -2.866  -0.697  1.00  0.00           H  
HETATM   45  H15 UNL     1      -2.564  -1.900   3.022  1.00  0.00           H  
HETATM   46  H16 UNL     1      -2.067  -0.235   2.655  1.00  0.00           H  
HETATM   47  H17 UNL     1      -3.536  -1.004   1.831  1.00  0.00           H  
HETATM   48  H18 UNL     1      -0.107  -2.294   2.695  1.00  0.00           H  
HETATM   49  H19 UNL     1       0.387  -4.456   1.742  1.00  0.00           H  
HETATM   50  H20 UNL     1      -0.860  -4.124   0.375  1.00  0.00           H  
HETATM   51  H21 UNL     1      -3.329   1.617   1.796  1.00  0.00           H  
HETATM   52  H22 UNL     1      -4.533   2.797   1.223  1.00  0.00           H  
HETATM   53  H23 UNL     1      -5.023   1.110   1.527  1.00  0.00           H  
HETATM   54  H24 UNL     1      -5.215   0.263  -1.604  1.00  0.00           H  
HETATM   55  H25 UNL     1      -5.358   2.087  -1.744  1.00  0.00           H  
HETATM   56  H26 UNL     1      -6.045   1.209  -0.353  1.00  0.00           H  
HETATM   57  H27 UNL     1      -3.746   3.274  -1.404  1.00  0.00           H  
HETATM   58  H28 UNL     1      -1.568   2.697   0.304  1.00  0.00           H  
HETATM   59  H29 UNL     1      -2.602   1.507  -2.658  1.00  0.00           H  
HETATM   60  H30 UNL     1      -1.229   3.011  -3.368  1.00  0.00           H  
CONECT    1    2    2   31   32
CONECT    2    3   33
CONECT    3    4    5    6
CONECT    4   34   35   36
CONECT    5   37   38   39
CONECT    6    7    7   21
CONECT    7    8   40
CONECT    8    9    9   19
CONECT    9   10   11
CONECT   10   41
CONECT   11   12   12   29
CONECT   12   13   23
CONECT   13   14   19   19
CONECT   14   15   16   17
CONECT   15   42   43   44
CONECT   16   45   46   47
CONECT   17   18   18   48
CONECT   18   49   50
CONECT   19   20
CONECT   20   21
CONECT   21   22   22
CONECT   23   24
CONECT   24   25   26   27
CONECT   25   51   52   53
CONECT   26   54   55   56
CONECT   27   28   29   57
CONECT   28   58
CONECT   29   30   59
CONECT   30   60
END

HMDB0041407
     RDKit          3D
Clausarinol
 60 62  0  0  0  0  0  0  0  0999 V2000
    5.1665    1.7924   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.5942   -0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292   -0.5257   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2925   -0.3010    1.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285   -1.8109   -0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1600   -0.5999    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875    0.3169   -0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998    0.3311   -0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251    1.2313   -1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    2.1941   -2.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1352    1.1629   -1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120    0.1909   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575   -0.7246    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243   -1.7501    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410   -2.6070    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -1.1325    2.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6291   -2.6186    1.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474   -3.8048    1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104   -0.6553    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726   -1.5223    0.8489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798   -1.5230    0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395   -2.3778    1.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188    0.1885   -0.3347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8614    1.3940   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2054    1.7455    1.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1701    1.2368   -1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0848    2.5538   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031    3.2338    0.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0533    2.1011   -1.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    3.1929   -2.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4346    2.6123   -1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497    1.9838    0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1156    0.4219   -2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2638    0.2301    1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6626    0.3666    1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5527   -1.2380    1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402   -2.7054   -0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9573   -1.7921   -1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2365   -1.8276   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    1.0700   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    2.3161   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167   -2.0940    0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686   -3.5420    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0568   -2.8659   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -1.9005    3.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669   -0.2349    2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362   -1.0042    1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066   -2.2943    2.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868   -4.4562    1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599   -4.1238    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286    1.6173    1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330    2.7967    1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0230    1.1102    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2153    0.2632   -1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3582    2.0867   -1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0445    1.2086   -0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462    3.2743   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681    2.6967    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018    1.5069   -2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291    3.0106   -3.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  2  3
 13 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 12 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 21  6  1  0
 19  8  1  0
 29 11  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  4 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
 10 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₃₀O₆

Average Molecular Weight

414.4914

Monoisotopic Molecular Weight

414.204238692

IUPAC Name

5,6,7-trihydroxy-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one

Traditional Name

5,6,7-trihydroxy-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)-6H,7H-pyrano[3,2-g]chromen-2-one

CAS Registry Number

Not Available

SMILES

CC(C)(C=C)C1=CC2=C(O)C3=C(OC(C)(C)C(O)C3O)C(=C2OC1=O)C(C)(C)C=C

InChI Identifier

InChI=1S/C24H30O6/c1-9-22(3,4)13-11-12-16(25)14-17(26)20(27)24(7,8)30-19(14)15(23(5,6)10-2)18(12)29-21(13)28/h9-11,17,20,25-27H,1-2H2,3-8H3

InChI Key

AMSRLBLJHNYGNW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Pyranocoumarins

Direct Parent

Linear pyranocoumarins

Alternative Parents

Substituents

Linear pyranocoumarin
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromane
Benzopyran
1-benzopyran
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
1,2-diol
Lactone
Secondary alcohol
Oxacycle
Ether
Organoheterocyclic compound
Polyol
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041407)
Cell membrane (HMDB: HMDB0041407)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041407)

Source

Exogenous

Exogenous (HMDB: HMDB0041407)

Food

Food (HMDB: HMDB0041407)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0041407)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041407)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.04 g/L	ALOGPS
logP	3.57	ALOGPS
logP	3.76	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	7.85	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	115.47 m³·mol⁻¹	ChemAxon
Polarizability	44.94 Å³	ChemAxon
Number of Rings	3	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
DarkChem	[M+H]+	193.139	31661259
DarkChem	[M-H]-	195.886	31661259
DeepCCS	[M+H]+	204.609	30932474
DeepCCS	[M-H]-	202.213	30932474
DeepCCS	[M-2H]-	235.488	30932474
DeepCCS	[M+Na]+	210.557	30932474
AllCCS	[M+H]+	198.3	32859911
AllCCS	[M+H-H2O]+	195.8	32859911
AllCCS	[M+NH4]+	200.6	32859911
AllCCS	[M+Na]+	201.2	32859911
AllCCS	[M-H]-	208.4	32859911
AllCCS	[M+Na-2H]-	208.9	32859911
AllCCS	[M+HCOO]-	209.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Clausarinol	CC(C)(C=C)C1=CC2=C(O)C3=C(OC(C)(C)C(O)C3O)C(=C2OC1=O)C(C)(C)C=C	3012.3	Standard polar	33892256
Clausarinol	CC(C)(C=C)C1=CC2=C(O)C3=C(OC(C)(C)C(O)C3O)C(=C2OC1=O)C(C)(C)C=C	2905.4	Standard non polar	33892256
Clausarinol	CC(C)(C=C)C1=CC2=C(O)C3=C(OC(C)(C)C(O)C3O)C(=C2OC1=O)C(C)(C)C=C	3036.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Clausarinol,1TMS,isomer #1	C=CC(C)(C)C1=CC2=C(O[Si](C)(C)C)C3=C(OC(C)(C)C(O)C3O)C(C(C)(C)C=C)=C2OC1=O	2961.1	Semi standard non polar	33892256
Clausarinol,1TMS,isomer #2	C=CC(C)(C)C1=CC2=C(O)C3=C(OC(C)(C)C(O[Si](C)(C)C)C3O)C(C(C)(C)C=C)=C2OC1=O	2881.2	Semi standard non polar	33892256
Clausarinol,1TMS,isomer #3	C=CC(C)(C)C1=CC2=C(O)C3=C(OC(C)(C)C(O)C3O[Si](C)(C)C)C(C(C)(C)C=C)=C2OC1=O	2893.7	Semi standard non polar	33892256
Clausarinol,2TMS,isomer #1	C=CC(C)(C)C1=CC2=C(O[Si](C)(C)C)C3=C(OC(C)(C)C(O[Si](C)(C)C)C3O)C(C(C)(C)C=C)=C2OC1=O	2898.3	Semi standard non polar	33892256
Clausarinol,2TMS,isomer #2	C=CC(C)(C)C1=CC2=C(O[Si](C)(C)C)C3=C(OC(C)(C)C(O)C3O[Si](C)(C)C)C(C(C)(C)C=C)=C2OC1=O	2900.0	Semi standard non polar	33892256
Clausarinol,2TMS,isomer #3	C=CC(C)(C)C1=CC2=C(O)C3=C(OC(C)(C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(C(C)(C)C=C)=C2OC1=O	2866.7	Semi standard non polar	33892256
Clausarinol,3TMS,isomer #1	C=CC(C)(C)C1=CC2=C(O[Si](C)(C)C)C3=C(OC(C)(C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(C(C)(C)C=C)=C2OC1=O	2907.7	Semi standard non polar	33892256
Clausarinol,1TBDMS,isomer #1	C=CC(C)(C)C1=CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(OC(C)(C)C(O)C3O)C(C(C)(C)C=C)=C2OC1=O	3165.7	Semi standard non polar	33892256
Clausarinol,1TBDMS,isomer #2	C=CC(C)(C)C1=CC2=C(O)C3=C(OC(C)(C)C(O[Si](C)(C)C(C)(C)C)C3O)C(C(C)(C)C=C)=C2OC1=O	3113.6	Semi standard non polar	33892256
Clausarinol,1TBDMS,isomer #3	C=CC(C)(C)C1=CC2=C(O)C3=C(OC(C)(C)C(O)C3O[Si](C)(C)C(C)(C)C)C(C(C)(C)C=C)=C2OC1=O	3117.2	Semi standard non polar	33892256
Clausarinol,2TBDMS,isomer #1	C=CC(C)(C)C1=CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(OC(C)(C)C(O[Si](C)(C)C(C)(C)C)C3O)C(C(C)(C)C=C)=C2OC1=O	3330.9	Semi standard non polar	33892256
Clausarinol,2TBDMS,isomer #2	C=CC(C)(C)C1=CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(OC(C)(C)C(O)C3O[Si](C)(C)C(C)(C)C)C(C(C)(C)C=C)=C2OC1=O	3316.0	Semi standard non polar	33892256
Clausarinol,2TBDMS,isomer #3	C=CC(C)(C)C1=CC2=C(O)C3=C(OC(C)(C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(C(C)(C)C=C)=C2OC1=O	3307.8	Semi standard non polar	33892256
Clausarinol,3TBDMS,isomer #1	C=CC(C)(C)C1=CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(OC(C)(C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(C(C)(C)C=C)=C2OC1=O	3511.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Clausarinol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-0009000000-b680b1f3e3f4e1e48ba6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clausarinol GC-MS (3 TMS) - 70eV, Positive	splash10-014i-1000039000-932d1b6e287c63a62612	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clausarinol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clausarinol 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 - Clausarinol 10V, Positive-QTOF	splash10-014i-3006900000-5a02500280ee03c59ebb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clausarinol 20V, Positive-QTOF	splash10-014j-6019100000-8af81cde97f01b4779ae	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clausarinol 40V, Positive-QTOF	splash10-06ds-9013000000-d826f8bbfb8b0201f770	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clausarinol 10V, Negative-QTOF	splash10-03di-1004900000-7a5cb1f0ae630268938c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clausarinol 20V, Negative-QTOF	splash10-03km-3109200000-25f39323763c1e07f4c2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clausarinol 40V, Negative-QTOF	splash10-014j-6092000000-ef821a5f7afaea5b4759	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clausarinol 10V, Positive-QTOF	splash10-014i-0004900000-f0af417df1488680e1eb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clausarinol 20V, Positive-QTOF	splash10-014s-0009200000-0bc9651c38d6a8e292f9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clausarinol 40V, Positive-QTOF	splash10-01td-4049000000-7d2418b910c085200c4a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clausarinol 10V, Negative-QTOF	splash10-03dr-0005900000-a25abb48571d5139d6b3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clausarinol 20V, Negative-QTOF	splash10-03di-0009400000-8cc3c7ad22a1db99981f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clausarinol 40V, Negative-QTOF	splash10-004j-0089000000-76a734fb179aa4b1c793	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

FDB021349

KNApSAcK ID

C00054133

Chemspider ID

35015175

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15293564

PDB ID

Not Available

ChEBI ID

168278

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 Clausarinol (HMDB0041407)

MOL for HMDB0041407 (Clausarinol)

3D MOL for HMDB0041407 (Clausarinol)

3D SDF for HMDB0041407 (Clausarinol)

3D-SDF for HMDB0041407 (Clausarinol)

PDB for HMDB0041407 (Clausarinol)

3D PDB for HMDB0041407 (Clausarinol)

SMILES for HMDB0041407 (Clausarinol)

INCHI for HMDB0041407 (Clausarinol)

Structure for HMDB0041407 (Clausarinol)

3D Structure for HMDB0041407 (Clausarinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra