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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:34:28 UTC

Update Date

2022-03-07 02:54:12 UTC

HMDB ID

HMDB0034676

Secondary Accession Numbers

HMDB34676

Metabolite Identification

Common Name

Cinncassiol D1

Description

Cinncassiol D1 belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Cinncassiol D1 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061308002D          

 25 29  0  0  0  0            999 V2000
    0.6092    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082    0.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932   -0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082   -1.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092   -1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766    1.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899    0.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053   -0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899   -1.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999   -0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124    0.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4374    0.3288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452    1.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546    0.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124   -1.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053   -2.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329    1.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    1.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155    0.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -0.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427   -0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
  8 25  1  0  0  0  0
  7 25  1  0  0  0  0
M  END

HMDB0034676
     RDKit          3D
Cinncassiol D1
 57 61  0  0  0  0  0  0  0  0999 V2000
    3.9411    1.3341   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    0.0298   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995   -1.0696   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2190   -0.9849   -1.5503 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486   -0.2372    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6153   -1.5866    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1677   -1.4511    0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205   -1.3128   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755   -2.5576   -1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2340   -0.1669   -1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788    0.9990   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362    1.9306   -1.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8554    1.5248    0.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068    0.6662    1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432   -0.1581    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287   -1.1952   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1338   -0.9762   -1.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7773    0.3648   -0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5281    0.6382    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004    2.1102    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966    0.2283    1.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251   -0.1441    1.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -0.2069    2.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380    0.6767    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095    1.9125    1.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398    2.1951   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8720    1.2659    0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453    1.5566   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8048   -0.0895   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143   -0.9370    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579   -2.0685   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676   -0.2747   -2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140   -0.3108    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888   -1.8243   -0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360   -2.3894    0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064   -2.3174    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564   -2.2426   -2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115   -3.1838   -1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575   -3.2229   -1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860   -0.5168   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162    0.2115   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021    1.8732   -2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607    1.3169    2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642   -0.6057    2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865   -2.1911    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9736   -1.7279   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116   -1.0423   -2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3315    1.1560   -1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8720    0.3517   -1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9345    2.4276    1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383    2.5651   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4471    2.5346    0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6945    0.6864    2.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2297   -0.3557    3.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910    2.0552    2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032    2.8556    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    1.8808    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 14 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  5  1  0
 22  7  1  0
 16  8  1  0
 24 11  1  0
 19 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 12 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 23 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
M  END


  Mrv0541 05061308002D          

 25 29  0  0  0  0            999 V2000
    0.6092    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082    0.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932   -0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082   -1.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092   -1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766    1.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899    0.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053   -0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899   -1.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999   -0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124    0.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4374    0.3288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452    1.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546    0.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124   -1.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053   -2.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329    1.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    1.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155    0.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -0.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427   -0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
  8 25  1  0  0  0  0
  7 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034676

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CO)C1CC2C3(O)C4OC(O)(CC2(C)C2CCC(C)(O)C42)C13C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/c1-10(8-21)12-7-13-16(2)9-19(23)18(12,4)20(13,24)15(25-19)14-11(16)5-6-17(14,3)22/h10-15,21-24H,5-9H2,1-4H3

> <INCHI_KEY>
RZCWUZMNOGOMNA-UHFFFAOYSA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.4651

> <EXACT_MASS>
352.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.379508933228124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-(1-hydroxypropan-2-yl)-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0²,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecane-3,9,14-triol

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
0.5170883549999993

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.219788505323283

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.543998273069095

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6144466206896877

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
91.7207

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-(1-hydroxypropan-2-yl)-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0²,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecane-3,9,14-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034676
     RDKit          3D
Cinncassiol D1
 57 61  0  0  0  0  0  0  0  0999 V2000
    3.9411    1.3341   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    0.0298   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995   -1.0696   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2190   -0.9849   -1.5503 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486   -0.2372    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6153   -1.5866    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1677   -1.4511    0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205   -1.3128   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755   -2.5576   -1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2340   -0.1669   -1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788    0.9990   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362    1.9306   -1.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8554    1.5248    0.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068    0.6662    1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432   -0.1581    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287   -1.1952   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1338   -0.9762   -1.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7773    0.3648   -0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5281    0.6382    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004    2.1102    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966    0.2283    1.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251   -0.1441    1.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -0.2069    2.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380    0.6767    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095    1.9125    1.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398    2.1951   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8720    1.2659    0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453    1.5566   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8048   -0.0895   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143   -0.9370    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579   -2.0685   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676   -0.2747   -2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140   -0.3108    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888   -1.8243   -0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360   -2.3894    0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064   -2.3174    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564   -2.2426   -2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115   -3.1838   -1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575   -3.2229   -1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860   -0.5168   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162    0.2115   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021    1.8732   -2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607    1.3169    2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642   -0.6057    2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865   -2.1911    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9736   -1.7279   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116   -1.0423   -2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3315    1.1560   -1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8720    0.3517   -1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9345    2.4276    1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383    2.5651   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4471    2.5346    0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6945    0.6864    2.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2297   -0.3557    3.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910    2.0552    2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032    2.8556    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    1.8808    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 14 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  5  1  0
 22  7  1  0
 16  8  1  0
 24 11  1  0
 19 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 12 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 23 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  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       1.137   0.820   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.471   0.050   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.935   0.526   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.841  -0.720   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.935  -1.966   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.471  -1.490   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.137  -2.260   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.450   2.011   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.661   0.526   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.197   0.050   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.197  -1.490   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.661  -1.966   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.566  -0.720   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.106  -0.720   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.876   0.614   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.416   0.614   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.631   2.036   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.089   1.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.876  -2.054   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.130  -3.792   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.675   2.944   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.121   2.051   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.069   1.568   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.072  -0.563   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.826  -0.498   0.000  0.00  0.00           C+0
CONECT    1    2   10   22                                                  
CONECT    2    1    3    6                                                  
CONECT    3    2    4   17   23                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    2    5    7                                                  
CONECT    7    6   11   20   25                                             
CONECT    8    9   21   22   25                                             
CONECT    9    8   10   13   18                                             
CONECT   10    1    9   11   24                                             
CONECT   11    7   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13    9   12   14                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17    3                                                            
CONECT   18    9                                                            
CONECT   19   14                                                            
CONECT   20    7                                                            
CONECT   21    8                                                            
CONECT   22    1    8                                                       
CONECT   23    3                                                            
CONECT   24   10                                                            
CONECT   25    8    7                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

COMPND    HMDB0034676
HETATM    1  C1  UNL     1       3.941   1.334  -0.549  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.230   0.030  -0.633  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.300  -1.070  -0.538  1.00  0.00           C  
HETATM    4  O1  UNL     1       5.219  -0.985  -1.550  1.00  0.00           O  
HETATM    5  C4  UNL     1       2.249  -0.237   0.445  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.615  -1.587   0.226  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.168  -1.451   0.706  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.721  -1.313  -0.509  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.675  -2.558  -1.382  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.234  -0.167  -1.318  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.279   0.999  -0.541  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.836   1.931  -1.370  1.00  0.00           O  
HETATM   13  O3  UNL     1      -0.855   1.525   0.132  1.00  0.00           O  
HETATM   14  C11 UNL     1      -1.107   0.666   1.187  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.343  -0.158   1.024  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.129  -1.195  -0.023  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.134  -0.976  -1.119  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.777   0.365  -0.850  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.528   0.638   0.627  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.400   2.110   0.807  1.00  0.00           C  
HETATM   21  O4  UNL     1      -4.697   0.228   1.297  1.00  0.00           O  
HETATM   22  C18 UNL     1       0.125  -0.144   1.443  1.00  0.00           C  
HETATM   23  O5  UNL     1       0.518  -0.207   2.748  1.00  0.00           O  
HETATM   24  C19 UNL     1       1.138   0.677   0.618  1.00  0.00           C  
HETATM   25  C20 UNL     1       1.410   1.912   1.429  1.00  0.00           C  
HETATM   26  H1  UNL     1       3.340   2.195  -0.267  1.00  0.00           H  
HETATM   27  H2  UNL     1       4.872   1.266   0.086  1.00  0.00           H  
HETATM   28  H3  UNL     1       4.345   1.557  -1.581  1.00  0.00           H  
HETATM   29  H4  UNL     1       2.805  -0.089  -1.664  1.00  0.00           H  
HETATM   30  H5  UNL     1       4.814  -0.937   0.457  1.00  0.00           H  
HETATM   31  H6  UNL     1       3.858  -2.068  -0.522  1.00  0.00           H  
HETATM   32  H7  UNL     1       5.068  -0.275  -2.194  1.00  0.00           H  
HETATM   33  H8  UNL     1       2.814  -0.311   1.405  1.00  0.00           H  
HETATM   34  H9  UNL     1       1.689  -1.824  -0.834  1.00  0.00           H  
HETATM   35  H10 UNL     1       2.136  -2.389   0.800  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.106  -2.317   1.327  1.00  0.00           H  
HETATM   37  H12 UNL     1      -0.756  -2.243  -2.444  1.00  0.00           H  
HETATM   38  H13 UNL     1       0.211  -3.184  -1.183  1.00  0.00           H  
HETATM   39  H14 UNL     1      -1.558  -3.223  -1.205  1.00  0.00           H  
HETATM   40  H15 UNL     1       0.486  -0.517  -2.094  1.00  0.00           H  
HETATM   41  H16 UNL     1      -1.116   0.211  -1.917  1.00  0.00           H  
HETATM   42  H17 UNL     1       0.602   1.873  -2.312  1.00  0.00           H  
HETATM   43  H18 UNL     1      -1.261   1.317   2.096  1.00  0.00           H  
HETATM   44  H19 UNL     1      -2.564  -0.606   2.039  1.00  0.00           H  
HETATM   45  H20 UNL     1      -2.386  -2.191   0.446  1.00  0.00           H  
HETATM   46  H21 UNL     1      -3.974  -1.728  -1.085  1.00  0.00           H  
HETATM   47  H22 UNL     1      -2.712  -1.042  -2.123  1.00  0.00           H  
HETATM   48  H23 UNL     1      -3.331   1.156  -1.480  1.00  0.00           H  
HETATM   49  H24 UNL     1      -4.872   0.352  -1.079  1.00  0.00           H  
HETATM   50  H25 UNL     1      -2.935   2.428   1.737  1.00  0.00           H  
HETATM   51  H26 UNL     1      -2.938   2.565  -0.109  1.00  0.00           H  
HETATM   52  H27 UNL     1      -4.447   2.535   0.820  1.00  0.00           H  
HETATM   53  H28 UNL     1      -4.695   0.686   2.194  1.00  0.00           H  
HETATM   54  H29 UNL     1      -0.230  -0.356   3.367  1.00  0.00           H  
HETATM   55  H30 UNL     1       0.691   2.055   2.271  1.00  0.00           H  
HETATM   56  H31 UNL     1       1.303   2.856   0.815  1.00  0.00           H  
HETATM   57  H32 UNL     1       2.420   1.881   1.927  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    5   29
CONECT    3    4   30   31
CONECT    4   32
CONECT    5    6   24   33
CONECT    6    7   34   35
CONECT    7    8   22   36
CONECT    8    9   10   16
CONECT    9   37   38   39
CONECT   10   11   40   41
CONECT   11   12   13   24
CONECT   12   42
CONECT   13   14
CONECT   14   15   22   43
CONECT   15   16   19   44
CONECT   16   17   45
CONECT   17   18   46   47
CONECT   18   19   48   49
CONECT   19   20   21
CONECT   20   50   51   52
CONECT   21   53
CONECT   22   23   24
CONECT   23   54
CONECT   24   25
CONECT   25   55   56   57
END

HMDB0034676
     RDKit          3D
Cinncassiol D1
 57 61  0  0  0  0  0  0  0  0999 V2000
    3.9411    1.3341   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    0.0298   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995   -1.0696   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2190   -0.9849   -1.5503 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486   -0.2372    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6153   -1.5866    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1677   -1.4511    0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205   -1.3128   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755   -2.5576   -1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2340   -0.1669   -1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788    0.9990   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362    1.9306   -1.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8554    1.5248    0.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068    0.6662    1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432   -0.1581    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287   -1.1952   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1338   -0.9762   -1.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7773    0.3648   -0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5281    0.6382    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004    2.1102    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966    0.2283    1.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251   -0.1441    1.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -0.2069    2.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380    0.6767    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095    1.9125    1.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398    2.1951   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8720    1.2659    0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453    1.5566   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8048   -0.0895   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143   -0.9370    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579   -2.0685   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676   -0.2747   -2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140   -0.3108    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888   -1.8243   -0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360   -2.3894    0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064   -2.3174    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564   -2.2426   -2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115   -3.1838   -1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575   -3.2229   -1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860   -0.5168   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162    0.2115   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021    1.8732   -2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607    1.3169    2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642   -0.6057    2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865   -2.1911    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9736   -1.7279   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116   -1.0423   -2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3315    1.1560   -1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8720    0.3517   -1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9345    2.4276    1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383    2.5651   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4471    2.5346    0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6945    0.6864    2.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2297   -0.3557    3.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910    2.0552    2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032    2.8556    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    1.8808    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 14 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  5  1  0
 22  7  1  0
 16  8  1  0
 24 11  1  0
 19 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 12 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 23 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₃₂O₅

Average Molecular Weight

352.4651

Monoisotopic Molecular Weight

352.224974134

IUPAC Name

11-(1-hydroxypropan-2-yl)-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0²,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecane-3,9,14-triol

Traditional Name

11-(1-hydroxypropan-2-yl)-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0²,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecane-3,9,14-triol

CAS Registry Number

77353-84-5

SMILES

CC(CO)C1CC2C3(O)C4OC(O)(CC2(C)C2CCC(C)(O)C42)C13C

InChI Identifier

InChI=1S/C20H32O5/c1-10(8-21)12-7-13-16(2)9-19(23)18(12,4)20(13,24)15(25-19)14-11(16)5-6-17(14,3)22/h10-15,21-24H,5-9H2,1-4H3

InChI Key

RZCWUZMNOGOMNA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034676)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034676)

Source

Endogenous

Endogenous (HMDB: HMDB0034676)

Plant

Plant (HMDB: HMDB0034676)

Animal

Animal (HMDB: HMDB0034676)

Exogenous

Food

Food (HMDB: HMDB0034676)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034676)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034676)

Cellular process

Cell signaling (HMDB: HMDB0034676)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034676)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034676)

Nutrient

Nutrient (HMDB: HMDB0034676)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034676)

Emulsifier (HMDB: HMDB0034676)

Physical Properties

State

Solid

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	2.02 g/L	ALOGPS
logP	1.16	ALOGPS
logP	0.52	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	11.54	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	90.15 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	91.72 m³·mol⁻¹	ChemAxon
Polarizability	38.38 Å³	ChemAxon
Number of Rings	5	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]+	179.714	31661259
DarkChem	[M-H]-	174.234	31661259
DeepCCS	[M-2H]-	222.435	30932474
DeepCCS	[M+Na]+	197.662	30932474
AllCCS	[M+H]+	183.8	32859911
AllCCS	[M+H-H2O]+	181.2	32859911
AllCCS	[M+NH4]+	186.2	32859911
AllCCS	[M+Na]+	186.9	32859911
AllCCS	[M-H]-	190.5	32859911
AllCCS	[M+Na-2H]-	190.7	32859911
AllCCS	[M+HCOO]-	191.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cinncassiol D1	CC(CO)C1CC2C3(O)C4OC(O)(CC2(C)C2CCC(C)(O)C42)C13C	3651.2	Standard polar	33892256
Cinncassiol D1	CC(CO)C1CC2C3(O)C4OC(O)(CC2(C)C2CCC(C)(O)C42)C13C	2271.0	Standard non polar	33892256
Cinncassiol D1	CC(CO)C1CC2C3(O)C4OC(O)(CC2(C)C2CCC(C)(O)C42)C13C	2752.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cinncassiol D1,1TMS,isomer #1	CC(CO[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O)C14C	2663.4	Semi standard non polar	33892256
Cinncassiol D1,1TMS,isomer #2	CC(CO)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C)C14C	2690.0	Semi standard non polar	33892256
Cinncassiol D1,1TMS,isomer #3	CC(CO)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O)C2(O)C14C	2678.2	Semi standard non polar	33892256
Cinncassiol D1,1TMS,isomer #4	CC(CO)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O)C14C	2683.5	Semi standard non polar	33892256
Cinncassiol D1,2TMS,isomer #1	CC(CO[Si](C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O)C2(O)C14C	2632.3	Semi standard non polar	33892256
Cinncassiol D1,2TMS,isomer #2	CC(CO[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O)C14C	2651.1	Semi standard non polar	33892256
Cinncassiol D1,2TMS,isomer #3	CC(CO[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C)C14C	2651.3	Semi standard non polar	33892256
Cinncassiol D1,2TMS,isomer #4	CC(CO)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C)C14C	2682.5	Semi standard non polar	33892256
Cinncassiol D1,2TMS,isomer #5	CC(CO)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C	2695.1	Semi standard non polar	33892256
Cinncassiol D1,2TMS,isomer #6	CC(CO)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O)C14C	2672.5	Semi standard non polar	33892256
Cinncassiol D1,3TMS,isomer #1	CC(CO[Si](C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O)C14C	2636.3	Semi standard non polar	33892256
Cinncassiol D1,3TMS,isomer #2	CC(CO[Si](C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C)C14C	2629.5	Semi standard non polar	33892256
Cinncassiol D1,3TMS,isomer #3	CC(CO[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C	2664.7	Semi standard non polar	33892256
Cinncassiol D1,3TMS,isomer #4	CC(CO)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C	2699.3	Semi standard non polar	33892256
Cinncassiol D1,4TMS,isomer #1	CC(CO[Si](C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C	2684.6	Semi standard non polar	33892256
Cinncassiol D1,1TBDMS,isomer #1	CC(CO[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O)C14C	2905.1	Semi standard non polar	33892256
Cinncassiol D1,1TBDMS,isomer #2	CC(CO)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C(C)(C)C)C14C	2940.0	Semi standard non polar	33892256
Cinncassiol D1,1TBDMS,isomer #3	CC(CO)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C3CCC5(C)O)C2(O)C14C	2938.4	Semi standard non polar	33892256
Cinncassiol D1,1TBDMS,isomer #4	CC(CO)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C(C)(C)C)C2(O)C14C	2919.4	Semi standard non polar	33892256
Cinncassiol D1,2TBDMS,isomer #1	CC(CO[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C3CCC5(C)O)C2(O)C14C	3114.7	Semi standard non polar	33892256
Cinncassiol D1,2TBDMS,isomer #2	CC(CO[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C(C)(C)C)C2(O)C14C	3119.2	Semi standard non polar	33892256
Cinncassiol D1,2TBDMS,isomer #3	CC(CO[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C(C)(C)C)C14C	3125.0	Semi standard non polar	33892256
Cinncassiol D1,2TBDMS,isomer #4	CC(CO)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C(C)(C)C)C14C	3176.1	Semi standard non polar	33892256
Cinncassiol D1,2TBDMS,isomer #5	CC(CO)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C14C	3177.2	Semi standard non polar	33892256
Cinncassiol D1,2TBDMS,isomer #6	CC(CO)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C(C)(C)C)C2(O)C14C	3156.3	Semi standard non polar	33892256
Cinncassiol D1,3TBDMS,isomer #1	CC(CO[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C(C)(C)C)C2(O)C14C	3340.8	Semi standard non polar	33892256
Cinncassiol D1,3TBDMS,isomer #2	CC(CO[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C(C)(C)C)C14C	3352.1	Semi standard non polar	33892256
Cinncassiol D1,3TBDMS,isomer #3	CC(CO[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C14C	3368.1	Semi standard non polar	33892256
Cinncassiol D1,3TBDMS,isomer #4	CC(CO)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C14C	3415.0	Semi standard non polar	33892256
Cinncassiol D1,4TBDMS,isomer #1	CC(CO[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C14C	3609.8	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 - Cinncassiol D1 GC-MS (Non-derivatized) - 70eV, Positive	splash10-000j-9036000000-0ffe990eebe9a715213f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol D1 GC-MS (4 TMS) - 70eV, Positive	splash10-004i-6800169000-b61a6db0251a918a283f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol D1 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol D1 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 - Cinncassiol D1 10V, Positive-QTOF	splash10-0f79-0009000000-a68c1c44546677a91179	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol D1 20V, Positive-QTOF	splash10-00kr-1039000000-85cfd56bad32287893d0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol D1 40V, Positive-QTOF	splash10-014i-9045000000-c34d8b1ef26d421dd15e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol D1 10V, Negative-QTOF	splash10-0udi-0009000000-5f111a6fe43cfc2f3540	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol D1 20V, Negative-QTOF	splash10-0ue9-0009000000-dabb2797ac6227a648b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol D1 40V, Negative-QTOF	splash10-0zi0-2049000000-1551c93a717937b5eca3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol D1 10V, Positive-QTOF	splash10-0udi-0009000000-b5e5e6082b3ca85205cc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol D1 20V, Positive-QTOF	splash10-0udi-1009000000-096d543a3474f81bc88f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol D1 40V, Positive-QTOF	splash10-0f89-9003000000-4a239a4d716f94d4f2bf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol D1 10V, Negative-QTOF	splash10-0udi-0009000000-380bcdac41775c30cac2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol D1 20V, Negative-QTOF	splash10-0udi-0009000000-380bcdac41775c30cac2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol D1 40V, Negative-QTOF	splash10-0udi-0009000000-70128825983574e4b46a	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
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

FDB013204

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75144797

PDB ID

Not Available

ChEBI ID

Not Available

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Cinncassiol D1 (HMDB0034676)

MOL for HMDB0034676 (Cinncassiol D1)

3D MOL for HMDB0034676 (Cinncassiol D1)

3D SDF for HMDB0034676 (Cinncassiol D1)

3D-SDF for HMDB0034676 (Cinncassiol D1)

PDB for HMDB0034676 (Cinncassiol D1)

3D PDB for HMDB0034676 (Cinncassiol D1)

SMILES for HMDB0034676 (Cinncassiol D1)

INCHI for HMDB0034676 (Cinncassiol D1)

Structure for HMDB0034676 (Cinncassiol D1)

3D Structure for HMDB0034676 (Cinncassiol D1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra