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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:31:03 UTC

Update Date

2022-03-07 02:52:12 UTC

HMDB ID

HMDB0029542

Secondary Accession Numbers

HMDB29542

Metabolite Identification

Common Name

Clusin

Description

Clusin belongs to the class of organic compounds known as dibenzylbutyrolactols. These are lignan compounds containing a 3,4-dibenzyloxolan-2-ol moiety. Based on a literature review very few articles have been published on Clusin.

Structure

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

  Mrv0541 05061304482D          

 29 32  0  0  0  0            999 V2000
    9.9276   -0.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0445   -3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6576   -2.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3475   -1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7453   -0.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3037   -2.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5086    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1322   -1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5299   -1.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7014   -1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7280    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5485    0.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430   -0.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2598   -3.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4860   -2.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3155    0.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
 13  4  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  2  0  0  0  0
 14  7  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  6  1  0  0  0  0
 15 11  1  0  0  0  0
 16  7  1  0  0  0  0
 16 15  1  0  0  0  0
 17  5  1  0  0  0  0
 18  8  1  0  0  0  0
 18 17  2  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 16  1  0  0  0  0
 23 22  1  0  0  0  0
 24  1  1  0  0  0  0
 24 19  1  0  0  0  0
 25  2  1  0  0  0  0
 25 20  1  0  0  0  0
 26  3  1  0  0  0  0
 26 21  1  0  0  0  0
 27 11  1  0  0  0  0
 27 22  1  0  0  0  0
 28 12  1  0  0  0  0
 28 17  1  0  0  0  0
 29 12  1  0  0  0  0
 29 18  1  0  0  0  0
M  END

HMDB0029542
     RDKit          3D
Clusin
 55 58  0  0  0  0  0  0  0  0999 V2000
   -4.1574   -2.4734    2.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7425   -1.5899    1.2365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273   -0.8764    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586   -0.9938    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403   -0.2821   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564   -0.4206   -0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    0.6143   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935    0.6142   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.7441    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247   -0.7603    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106   -0.8569   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7902   -0.8911   -1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020   -0.8282   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627   -0.7334    1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4650   -0.7013    1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8133   -0.6860    2.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0255   -0.2421    1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8725   -0.8372    0.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9143    1.4783    1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8822    1.1936    1.9714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597    0.4076    1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513    0.8885    1.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6058    0.5720   -1.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9711    0.7049   -1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    1.5530   -2.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975    2.3072   -3.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6585   -0.0134   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0422    0.1032   -0.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6367    1.0589    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8895   -3.2175    2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610   -1.9337    2.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3899   -3.0686    1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1169   -1.6631    0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036   -1.4509   -0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089   -0.3564   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1398    1.6408   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612    1.0867   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134   -1.5192   -0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491   -1.0823    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264   -0.9034   -2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3448   -0.9653   -2.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848   -0.6394    2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9022   -0.6919    2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0788    0.8497    1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322    2.5461    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681    1.3235    1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -0.6740    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272    0.6884    2.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767    1.1331   -2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6989    3.0681   -3.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6545    1.5947   -4.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855    2.8262   -3.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7373    0.9079    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3934    2.1074    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3353    0.8276    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
  8 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 28 29  1  0
 27  3  1  0
 21  7  1  0
 15 10  1  0
 18 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 19 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
 29 53  1  0
 29 54  1  0
 29 55  1  0
M  END

  Mrv0541 05061304482D          

 29 32  0  0  0  0            999 V2000
    9.9276   -0.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0445   -3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6576   -2.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3475   -1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7453   -0.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3037   -2.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5086    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1322   -1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5299   -1.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7014   -1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7280    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5485    0.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430   -0.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2598   -3.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4860   -2.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3155    0.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
 13  4  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  2  0  0  0  0
 14  7  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  6  1  0  0  0  0
 15 11  1  0  0  0  0
 16  7  1  0  0  0  0
 16 15  1  0  0  0  0
 17  5  1  0  0  0  0
 18  8  1  0  0  0  0
 18 17  2  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 16  1  0  0  0  0
 23 22  1  0  0  0  0
 24  1  1  0  0  0  0
 24 19  1  0  0  0  0
 25  2  1  0  0  0  0
 25 20  1  0  0  0  0
 26  3  1  0  0  0  0
 26 21  1  0  0  0  0
 27 11  1  0  0  0  0
 27 22  1  0  0  0  0
 28 12  1  0  0  0  0
 28 17  1  0  0  0  0
 29 12  1  0  0  0  0
 29 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029542

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(CC2C(CC3=CC4=C(OCO4)C=C3)COC2O)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16,22-23H,6-7,11-12H2,1-3H3

> <INCHI_KEY>
SOCNBZCAGNYAED-UHFFFAOYSA-N

> <FORMULA>
C22H26O7

> <MOLECULAR_WEIGHT>
402.4376

> <EXACT_MASS>
402.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
41.78596041113576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
3.088682825666666

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.165545866469875

> <JCHEM_PKA_STRONGEST_BASIC>
-3.990156500374128

> <JCHEM_POLAR_SURFACE_AREA>
75.61000000000001

> <JCHEM_REFRACTIVITY>
105.1303

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029542
     RDKit          3D
Clusin
 55 58  0  0  0  0  0  0  0  0999 V2000
   -4.1574   -2.4734    2.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7425   -1.5899    1.2365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273   -0.8764    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586   -0.9938    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403   -0.2821   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564   -0.4206   -0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    0.6143   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935    0.6142   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.7441    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247   -0.7603    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106   -0.8569   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7902   -0.8911   -1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020   -0.8282   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627   -0.7334    1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4650   -0.7013    1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8133   -0.6860    2.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0255   -0.2421    1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8725   -0.8372    0.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9143    1.4783    1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8822    1.1936    1.9714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597    0.4076    1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513    0.8885    1.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6058    0.5720   -1.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9711    0.7049   -1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    1.5530   -2.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975    2.3072   -3.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6585   -0.0134   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0422    0.1032   -0.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6367    1.0589    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8895   -3.2175    2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610   -1.9337    2.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3899   -3.0686    1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1169   -1.6631    0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036   -1.4509   -0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089   -0.3564   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1398    1.6408   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612    1.0867   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134   -1.5192   -0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491   -1.0823    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264   -0.9034   -2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3448   -0.9653   -2.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848   -0.6394    2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9022   -0.6919    2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0788    0.8497    1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322    2.5461    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681    1.3235    1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -0.6740    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272    0.6884    2.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767    1.1331   -2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6989    3.0681   -3.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6545    1.5947   -4.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855    2.8262   -3.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7373    0.9079    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3934    2.1074    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3353    0.8276    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
  8 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 28 29  1  0
 27  3  1  0
 21  7  1  0
 15 10  1  0
 18 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 19 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
 29 53  1  0
 29 54  1  0
 29 55  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      18.532  -1.499   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.883  -6.573   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.028  -5.543   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.849  -2.133   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.458  -1.578   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.634  -4.115   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.283   1.532   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.313  -2.609   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.122   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.529  -0.626   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.922  -2.054   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.098  -4.591   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.243  -3.560   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.559   0.518   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.091   0.357   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      17.067  -1.023   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      15.418  -6.097   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      17.707  -4.036   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      11.789   1.852   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.322   2.016   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.322  -0.476   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4    5   13                                                       
CONECT    5    4   17                                                       
CONECT    6   13   15                                                       
CONECT    7   14   16                                                       
CONECT    8   13   18                                                       
CONECT    9   14   19                                                       
CONECT   10   14   20                                                       
CONECT   11   15   27                                                       
CONECT   12   28   29                                                       
CONECT   13    4    6    8                                                  
CONECT   14    7    9   10                                                  
CONECT   15    6   11   16                                                  
CONECT   16    7   15   22                                                  
CONECT   17    5   18   28                                                  
CONECT   18    8   17   29                                                  
CONECT   19    9   21   24                                                  
CONECT   20   10   21   25                                                  
CONECT   21   19   20   26                                                  
CONECT   22   16   23   27                                                  
CONECT   23   22                                                            
CONECT   24    1   19                                                       
CONECT   25    2   20                                                       
CONECT   26    3   21                                                       
CONECT   27   11   22                                                       
CONECT   28   12   17                                                       
CONECT   29   12   18                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0029542
HETATM    1  C1  UNL     1      -4.157  -2.473   2.136  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.742  -1.590   1.237  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.027  -0.876   0.270  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.659  -0.994   0.131  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.940  -0.282  -0.834  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.456  -0.421  -0.967  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.174   0.614  -0.103  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.693   0.614  -0.125  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.254  -0.744   0.085  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.725  -0.760   0.070  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.411  -0.857  -1.147  1.00  0.00           C  
HETATM   12  C11 UNL     1       5.790  -0.891  -1.196  1.00  0.00           C  
HETATM   13  C12 UNL     1       6.502  -0.828  -0.014  1.00  0.00           C  
HETATM   14  C13 UNL     1       5.863  -0.733   1.198  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.465  -0.701   1.213  1.00  0.00           C  
HETATM   16  O2  UNL     1       6.813  -0.686   2.229  1.00  0.00           O  
HETATM   17  C15 UNL     1       8.026  -0.242   1.600  1.00  0.00           C  
HETATM   18  O3  UNL     1       7.873  -0.837   0.306  1.00  0.00           O  
HETATM   19  C16 UNL     1       1.914   1.478   1.094  1.00  0.00           C  
HETATM   20  O4  UNL     1       0.882   1.194   1.971  1.00  0.00           O  
HETATM   21  C17 UNL     1      -0.060   0.408   1.374  1.00  0.00           C  
HETATM   22  O5  UNL     1      -1.351   0.888   1.647  1.00  0.00           O  
HETATM   23  C18 UNL     1      -2.606   0.572  -1.687  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.971   0.705  -1.567  1.00  0.00           C  
HETATM   25  O6  UNL     1      -4.644   1.553  -2.412  1.00  0.00           O  
HETATM   26  C20 UNL     1      -3.997   2.307  -3.412  1.00  0.00           C  
HETATM   27  C21 UNL     1      -4.658  -0.013  -0.600  1.00  0.00           C  
HETATM   28  O7  UNL     1      -6.042   0.103  -0.458  1.00  0.00           O  
HETATM   29  C22 UNL     1      -6.637   1.059   0.393  1.00  0.00           C  
HETATM   30  H1  UNL     1      -4.890  -3.218   2.507  1.00  0.00           H  
HETATM   31  H2  UNL     1      -3.661  -1.934   2.956  1.00  0.00           H  
HETATM   32  H3  UNL     1      -3.390  -3.069   1.559  1.00  0.00           H  
HETATM   33  H4  UNL     1      -2.117  -1.663   0.795  1.00  0.00           H  
HETATM   34  H5  UNL     1      -0.204  -1.451  -0.616  1.00  0.00           H  
HETATM   35  H6  UNL     1      -0.109  -0.356  -2.011  1.00  0.00           H  
HETATM   36  H7  UNL     1      -0.140   1.641  -0.334  1.00  0.00           H  
HETATM   37  H8  UNL     1       2.061   1.087  -1.059  1.00  0.00           H  
HETATM   38  H9  UNL     1       1.813  -1.519  -0.580  1.00  0.00           H  
HETATM   39  H10 UNL     1       1.949  -1.082   1.121  1.00  0.00           H  
HETATM   40  H11 UNL     1       3.826  -0.903  -2.039  1.00  0.00           H  
HETATM   41  H12 UNL     1       6.345  -0.965  -2.116  1.00  0.00           H  
HETATM   42  H13 UNL     1       3.985  -0.639   2.173  1.00  0.00           H  
HETATM   43  H14 UNL     1       8.902  -0.692   2.101  1.00  0.00           H  
HETATM   44  H15 UNL     1       8.079   0.850   1.534  1.00  0.00           H  
HETATM   45  H16 UNL     1       1.832   2.546   0.716  1.00  0.00           H  
HETATM   46  H17 UNL     1       2.868   1.324   1.600  1.00  0.00           H  
HETATM   47  H18 UNL     1       0.022  -0.674   1.648  1.00  0.00           H  
HETATM   48  H19 UNL     1      -1.627   0.688   2.572  1.00  0.00           H  
HETATM   49  H20 UNL     1      -2.077   1.133  -2.439  1.00  0.00           H  
HETATM   50  H21 UNL     1      -4.699   3.068  -3.820  1.00  0.00           H  
HETATM   51  H22 UNL     1      -3.654   1.595  -4.184  1.00  0.00           H  
HETATM   52  H23 UNL     1      -3.085   2.826  -3.022  1.00  0.00           H  
HETATM   53  H24 UNL     1      -7.737   0.908   0.336  1.00  0.00           H  
HETATM   54  H25 UNL     1      -6.393   2.107   0.102  1.00  0.00           H  
HETATM   55  H26 UNL     1      -6.335   0.828   1.439  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   33
CONECT    5    6   23   23
CONECT    6    7   34   35
CONECT    7    8   21   36
CONECT    8    9   19   37
CONECT    9   10   38   39
CONECT   10   11   11   15
CONECT   11   12   40
CONECT   12   13   13   41
CONECT   13   14   18
CONECT   14   15   15   16
CONECT   15   42
CONECT   16   17
CONECT   17   18   43   44
CONECT   19   20   45   46
CONECT   20   21
CONECT   21   22   47
CONECT   22   48
CONECT   23   24   49
CONECT   24   25   27   27
CONECT   25   26
CONECT   26   50   51   52
CONECT   27   28
CONECT   28   29
CONECT   29   53   54   55
END

HMDB0029542
     RDKit          3D
Clusin
 55 58  0  0  0  0  0  0  0  0999 V2000
   -4.1574   -2.4734    2.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7425   -1.5899    1.2365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273   -0.8764    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586   -0.9938    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403   -0.2821   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564   -0.4206   -0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    0.6143   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935    0.6142   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.7441    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247   -0.7603    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106   -0.8569   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7902   -0.8911   -1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020   -0.8282   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627   -0.7334    1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4650   -0.7013    1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8133   -0.6860    2.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0255   -0.2421    1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8725   -0.8372    0.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9143    1.4783    1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8822    1.1936    1.9714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597    0.4076    1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513    0.8885    1.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6058    0.5720   -1.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9711    0.7049   -1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    1.5530   -2.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975    2.3072   -3.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6585   -0.0134   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0422    0.1032   -0.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6367    1.0589    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8895   -3.2175    2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610   -1.9337    2.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3899   -3.0686    1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1169   -1.6631    0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036   -1.4509   -0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089   -0.3564   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1398    1.6408   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612    1.0867   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134   -1.5192   -0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491   -1.0823    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264   -0.9034   -2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3448   -0.9653   -2.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848   -0.6394    2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9022   -0.6919    2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0788    0.8497    1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322    2.5461    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681    1.3235    1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -0.6740    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272    0.6884    2.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767    1.1331   -2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6989    3.0681   -3.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6545    1.5947   -4.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855    2.8262   -3.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7373    0.9079    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3934    2.1074    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3353    0.8276    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
  8 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 28 29  1  0
 27  3  1  0
 21  7  1  0
 15 10  1  0
 18 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 19 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
 29 53  1  0
 29 54  1  0
 29 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(1,3-Benzodioxol-5-ylmethyl)tetrahydro-3-[(3,4,5-trimethoxyphenyl)methyl]-2-furanol, 9ci	HMDB
9-Hydroxy-3,4,5-trimethoxy-3',4'-methylenedioxy-9,9'-epoxylignan	HMDB

Chemical Formula

C₂₂H₂₆O₇

Average Molecular Weight

402.4376

Monoisotopic Molecular Weight

402.167853186

IUPAC Name

4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol

Traditional Name

4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol

CAS Registry Number

86992-94-1

SMILES

COC1=CC(CC2C(CC3=CC4=C(OCO4)C=C3)COC2O)=CC(OC)=C1OC

InChI Identifier

InChI=1S/C22H26O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16,22-23H,6-7,11-12H2,1-3H3

InChI Key

SOCNBZCAGNYAED-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzylbutyrolactols. These are lignan compounds containing a 3,4-dibenzyloxolan-2-ol moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

Dibenzylbutyrolactols

Alternative Parents

Substituents

Dibenzylbutyrolactol
Benzodioxole
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Hemiacetal
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029542)
Cytoplasm (HMDB: HMDB0029542)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029542)

Source

Endogenous

Endogenous (HMDB: HMDB0029542)

Plant

Plant (HMDB: HMDB0029542)

Exogenous

Food

Food (HMDB: HMDB0029542)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0029542)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	15.79 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	0.011 g/L	ALOGPS
logP	2.41	ALOGPS
logP	3.09	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.17	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	75.61 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	105.13 m³·mol⁻¹	ChemAxon
Polarizability	41.79 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	195.519	31661259
DarkChem	[M-H]-	194.323	31661259
DeepCCS	[M+H]+	188.736	30932474
DeepCCS	[M-H]-	186.378	30932474
DeepCCS	[M-2H]-	220.647	30932474
DeepCCS	[M+Na]+	195.945	30932474
AllCCS	[M+H]+	197.3	32859911
AllCCS	[M+H-H2O]+	194.4	32859911
AllCCS	[M+NH4]+	199.9	32859911
AllCCS	[M+Na]+	200.6	32859911
AllCCS	[M-H]-	200.5	32859911
AllCCS	[M+Na-2H]-	200.9	32859911
AllCCS	[M+HCOO]-	201.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Clusin	COC1=CC(CC2C(CC3=CC4=C(OCO4)C=C3)COC2O)=CC(OC)=C1OC	4223.5	Standard polar	33892256
Clusin	COC1=CC(CC2C(CC3=CC4=C(OCO4)C=C3)COC2O)=CC(OC)=C1OC	3100.5	Standard non polar	33892256
Clusin	COC1=CC(CC2C(CC3=CC4=C(OCO4)C=C3)COC2O)=CC(OC)=C1OC	3187.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Clusin,1TMS,isomer #1	COC1=CC(CC2C(CC3=CC=C4OCOC4=C3)COC2O[Si](C)(C)C)=CC(OC)=C1OC	3148.4	Semi standard non polar	33892256
Clusin,1TBDMS,isomer #1	COC1=CC(CC2C(CC3=CC=C4OCOC4=C3)COC2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	3387.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Clusin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00du-0926000000-226ab474343610347246	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clusin GC-MS (1 TMS) - 70eV, Positive	splash10-007c-5913300000-8fe4f02d29bd7432c22a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clusin 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 - Clusin 10V, Positive-QTOF	splash10-0udi-0317900000-abcd97d6f0ccdecff57e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clusin 20V, Positive-QTOF	splash10-0nmu-0869200000-4580c1265d7aece31169	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clusin 40V, Positive-QTOF	splash10-01pn-0911000000-44a29c6738f072559573	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clusin 10V, Negative-QTOF	splash10-0udi-0002900000-0d9247b9b6161a0cb284	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clusin 20V, Negative-QTOF	splash10-0zfr-0109200000-ce502b47fd019e67191a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clusin 40V, Negative-QTOF	splash10-0ldu-1089000000-ee3d763db77d8d76e88d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clusin 10V, Positive-QTOF	splash10-0f79-0009400000-16f559d80f3ae6687e36	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clusin 20V, Positive-QTOF	splash10-0f80-0925200000-a80f9318eab8b69147d1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clusin 40V, Positive-QTOF	splash10-000l-2917000000-a492b14929b88bafd4b4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clusin 10V, Negative-QTOF	splash10-0udi-0001900000-b986f9e3a1a871227bc9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clusin 20V, Negative-QTOF	splash10-0udr-0009300000-b8fdcd77f3676ebd5844	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clusin 40V, Negative-QTOF	splash10-059e-1589000000-22e3b341d15e8a2516fa	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB000685

KNApSAcK ID

C00041984

Chemspider ID

24696624

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44575537

PDB ID

Not Available

ChEBI ID

582747

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1810341

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 Clusin (HMDB0029542)

MOL for HMDB0029542 (Clusin)

3D MOL for HMDB0029542 (Clusin)

3D SDF for HMDB0029542 (Clusin)

3D-SDF for HMDB0029542 (Clusin)

PDB for HMDB0029542 (Clusin)

3D PDB for HMDB0029542 (Clusin)

SMILES for HMDB0029542 (Clusin)

INCHI for HMDB0029542 (Clusin)

Structure for HMDB0029542 (Clusin)

3D Structure for HMDB0029542 (Clusin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra