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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:02:37 UTC

Update Date

2022-03-07 02:55:05 UTC

HMDB ID

HMDB0036863

Secondary Accession Numbers

HMDB36863

Metabolite Identification

Common Name

Anhydrocinnzeylanol

Description

Anhydrocinnzeylanol belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Anhydrocinnzeylanol 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 09111222022D          

 26 29  0  0  0  0            999 V2000
   -0.6108    1.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6016    0.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297    0.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990    1.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179   -0.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639    0.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792    0.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225    1.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434    0.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303    1.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -0.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246   -0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0585   -0.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752    1.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7434    1.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888    0.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817   -0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138   -0.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -0.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078   -1.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -0.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278   -1.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225   -1.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105   -1.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  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
 13 23  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END

HMDB0036863
     RDKit          3D
Anhydrocinnzeylanol
 56 59  0  0  0  0  0  0  0  0999 V2000
    1.7575    2.2190    1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484    0.9758    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528    0.1642   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927    0.2311    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439    0.1397   -1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5663    1.3633    0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406   -1.0237   -0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975   -1.0501   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420   -1.1463    1.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5038   -1.7630   -0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296   -2.6542   -1.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583   -2.5914    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9341   -1.5853    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368   -1.9633    3.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8948   -0.2167    1.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501    0.3727    0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8348    1.5595    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8548    1.9275   -0.9978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645    1.2083    0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1766    2.3882    0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8299    0.1129   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9259   -1.1285   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5859   -0.7007   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120   -0.2015   -1.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380    0.4248   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377    0.8651   -1.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3741    2.0961    1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101    3.0992    0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435    2.4891    1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3332   -0.7083    0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962    1.1020   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085   -0.6745   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -0.2165   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836    1.3401    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5706    1.1990    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773    2.3687    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9621   -0.9288   -1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524   -1.9111   -0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271   -1.9466    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330   -2.1532   -2.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204   -3.6365   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5964   -2.7944   -1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149   -3.2806    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -3.1231    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542    2.4351    0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652    2.1170   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582    0.8410    1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5693    2.4763   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145    3.3353    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0671    2.1797    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7963   -0.1901    0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534    0.4089   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940   -1.8302   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1212   -1.5767    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -0.8181   -2.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814    0.3738   -2.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 16 25  1  0
 25 26  1  0
 25  2  1  0
 25  8  1  0
 23 10  1  0
 23 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 24 55  1  0
 26 56  1  0
M  END


  Mrv0541 09111222022D          

 26 29  0  0  0  0            999 V2000
   -0.6108    1.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6016    0.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297    0.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990    1.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179   -0.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639    0.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792    0.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225    1.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434    0.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303    1.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -0.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246   -0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0585   -0.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752    1.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7434    1.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888    0.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817   -0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138   -0.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -0.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078   -1.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -0.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278   -1.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225   -1.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105   -1.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  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
 13 23  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036863

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=C(C)C2(O)C(O)(C1)C1(C)CC(=O)OC22C(O)C(C)CCC12O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O6/c1-10(2)13-8-18(24)16(5)9-14(21)26-20(19(18,25)12(13)4)15(22)11(3)6-7-17(16,20)23/h10-11,15,22-25H,6-9H2,1-5H3

> <INCHI_KEY>
JFDHTDLZWVKRQT-UHFFFAOYSA-N

> <FORMULA>
C20H30O6

> <MOLECULAR_WEIGHT>
366.4486

> <EXACT_MASS>
366.204238692

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.55298854823748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6,8,12-tetrahydroxy-3,7,11-trimethyl-4-(propan-2-yl)-13-oxatetracyclo[5.5.3.0¹,⁸.0²,⁶]pentadec-3-en-14-one

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
0.4418342483333335

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.992229379659467

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.888492350221044

> <JCHEM_PKA_STRONGEST_BASIC>
-3.421835939647628

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
93.20159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,8,12-tetrahydroxy-4-isopropyl-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.0¹,⁸.0²,⁶]pentadec-3-en-14-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036863
     RDKit          3D
Anhydrocinnzeylanol
 56 59  0  0  0  0  0  0  0  0999 V2000
    1.7575    2.2190    1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484    0.9758    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528    0.1642   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927    0.2311    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439    0.1397   -1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5663    1.3633    0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406   -1.0237   -0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975   -1.0501   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420   -1.1463    1.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5038   -1.7630   -0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296   -2.6542   -1.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583   -2.5914    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9341   -1.5853    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368   -1.9633    3.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8948   -0.2167    1.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501    0.3727    0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8348    1.5595    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8548    1.9275   -0.9978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645    1.2083    0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1766    2.3882    0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8299    0.1129   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9259   -1.1285   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5859   -0.7007   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120   -0.2015   -1.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380    0.4248   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377    0.8651   -1.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3741    2.0961    1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101    3.0992    0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435    2.4891    1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3332   -0.7083    0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962    1.1020   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085   -0.6745   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -0.2165   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836    1.3401    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5706    1.1990    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773    2.3687    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9621   -0.9288   -1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524   -1.9111   -0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271   -1.9466    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330   -2.1532   -2.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204   -3.6365   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5964   -2.7944   -1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149   -3.2806    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -3.1231    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542    2.4351    0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652    2.1170   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582    0.8410    1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5693    2.4763   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145    3.3353    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0671    2.1797    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7963   -0.1901    0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534    0.4089   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940   -1.8302   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1212   -1.5767    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -0.8181   -2.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814    0.3738   -2.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 16 25  1  0
 25 26  1  0
 25  2  1  0
 25  8  1  0
 23 10  1  0
 23 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 24 55  1  0
 26 56  1  0
M  END

HEADER    PROTEIN                                 11-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-12         0                                  
HETATM    1  C   UNK     0      -1.140   3.277   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.123   1.788   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.055   0.635   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.558   2.047   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       2.833  -0.418   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.426   0.354   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.575   1.416   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.469   2.937   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.121   1.049   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.790   1.892   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.471   1.157   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.272  -0.245   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.793  -0.682   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.976  -1.682   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.874   3.356   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.121   2.230   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.086   1.069   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.446  -0.339   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.386  -1.281   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.628  -1.051   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.695  -2.419   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.741  -3.203   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.208  -1.865   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.172  -3.287   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.469  -2.530   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.753  -3.356   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    6   13                                             
CONECT    4    3                                                            
CONECT    5    6   25                                                       
CONECT    6    3    5    7   20                                             
CONECT    7    6    8   17                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    9   11   15                                                  
CONECT   11    2   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13    3   12   14   23                                             
CONECT   14   13                                                            
CONECT   15   10                                                            
CONECT   16   17                                                            
CONECT   17    7   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    6   19   21   23                                             
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   13   20   22   24                                             
CONECT   24   23   25                                                       
CONECT   25    5   24   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0036863
HETATM    1  C1  UNL     1       1.757   2.219   1.047  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.548   0.976   0.265  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.553   0.164  -0.112  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.993   0.231   0.094  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.744   0.140  -1.246  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.566   1.363   0.843  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.941  -1.024  -0.861  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.698  -1.050  -0.101  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.142  -1.146   1.253  1.00  0.00           O  
HETATM   10  C9  UNL     1      -0.504  -1.763  -0.384  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.530  -2.654  -1.592  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.858  -2.591   0.871  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.934  -1.585   1.986  1.00  0.00           C  
HETATM   14  O2  UNL     1      -1.037  -1.963   3.180  1.00  0.00           O  
HETATM   15  O3  UNL     1      -0.895  -0.217   1.752  1.00  0.00           O  
HETATM   16  C13 UNL     1      -0.950   0.373   0.480  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.835   1.560   0.367  1.00  0.00           C  
HETATM   18  O4  UNL     1      -1.855   1.928  -0.998  1.00  0.00           O  
HETATM   19  C15 UNL     1      -3.264   1.208   0.727  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.177   2.388   0.662  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.830   0.113  -0.128  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.926  -1.129  -0.042  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.586  -0.701  -0.434  1.00  0.00           C  
HETATM   24  O5  UNL     1      -1.712  -0.202  -1.754  1.00  0.00           O  
HETATM   25  C20 UNL     1       0.338   0.425  -0.252  1.00  0.00           C  
HETATM   26  O6  UNL     1       0.138   0.865  -1.528  1.00  0.00           O  
HETATM   27  H1  UNL     1       2.374   2.096   1.950  1.00  0.00           H  
HETATM   28  H2  UNL     1       2.010   3.099   0.421  1.00  0.00           H  
HETATM   29  H3  UNL     1       0.744   2.489   1.474  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.333  -0.708   0.632  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.696   1.102  -1.757  1.00  0.00           H  
HETATM   32  H6  UNL     1       4.208  -0.674  -1.810  1.00  0.00           H  
HETATM   33  H7  UNL     1       5.774  -0.216  -1.070  1.00  0.00           H  
HETATM   34  H8  UNL     1       5.684   1.340   0.621  1.00  0.00           H  
HETATM   35  H9  UNL     1       4.571   1.199   1.962  1.00  0.00           H  
HETATM   36  H10 UNL     1       4.277   2.369   0.540  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.962  -0.929  -1.922  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.552  -1.911  -0.585  1.00  0.00           H  
HETATM   39  H13 UNL     1       1.727  -1.947   1.319  1.00  0.00           H  
HETATM   40  H14 UNL     1      -0.033  -2.153  -2.429  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.120  -3.636  -1.324  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.596  -2.794  -1.883  1.00  0.00           H  
HETATM   43  H17 UNL     1       0.015  -3.281   1.025  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.797  -3.123   0.720  1.00  0.00           H  
HETATM   45  H19 UNL     1      -1.554   2.435   0.946  1.00  0.00           H  
HETATM   46  H20 UNL     1      -2.765   2.117  -1.307  1.00  0.00           H  
HETATM   47  H21 UNL     1      -3.258   0.841   1.773  1.00  0.00           H  
HETATM   48  H22 UNL     1      -4.569   2.476  -0.391  1.00  0.00           H  
HETATM   49  H23 UNL     1      -3.714   3.335   0.978  1.00  0.00           H  
HETATM   50  H24 UNL     1      -5.067   2.180   1.291  1.00  0.00           H  
HETATM   51  H25 UNL     1      -4.796  -0.190   0.317  1.00  0.00           H  
HETATM   52  H26 UNL     1      -3.953   0.409  -1.181  1.00  0.00           H  
HETATM   53  H27 UNL     1      -3.294  -1.830  -0.822  1.00  0.00           H  
HETATM   54  H28 UNL     1      -3.121  -1.577   0.913  1.00  0.00           H  
HETATM   55  H29 UNL     1      -2.295  -0.818  -2.224  1.00  0.00           H  
HETATM   56  H30 UNL     1       0.481   0.374  -2.270  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3   25
CONECT    3    4    7
CONECT    4    5    6   30
CONECT    5   31   32   33
CONECT    6   34   35   36
CONECT    7    8   37   38
CONECT    8    9   10   25
CONECT    9   39
CONECT   10   11   12   23
CONECT   11   40   41   42
CONECT   12   13   43   44
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   23   25
CONECT   17   18   19   45
CONECT   18   46
CONECT   19   20   21   47
CONECT   20   48   49   50
CONECT   21   22   51   52
CONECT   22   23   53   54
CONECT   23   24
CONECT   24   55
CONECT   25   26
CONECT   26   56
END

HMDB0036863
     RDKit          3D
Anhydrocinnzeylanol
 56 59  0  0  0  0  0  0  0  0999 V2000
    1.7575    2.2190    1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484    0.9758    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528    0.1642   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927    0.2311    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439    0.1397   -1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5663    1.3633    0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406   -1.0237   -0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975   -1.0501   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420   -1.1463    1.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5038   -1.7630   -0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296   -2.6542   -1.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583   -2.5914    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9341   -1.5853    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368   -1.9633    3.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8948   -0.2167    1.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501    0.3727    0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8348    1.5595    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8548    1.9275   -0.9978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645    1.2083    0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1766    2.3882    0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8299    0.1129   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9259   -1.1285   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5859   -0.7007   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120   -0.2015   -1.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380    0.4248   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377    0.8651   -1.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3741    2.0961    1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101    3.0992    0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435    2.4891    1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3332   -0.7083    0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962    1.1020   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085   -0.6745   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -0.2165   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836    1.3401    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5706    1.1990    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773    2.3687    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9621   -0.9288   -1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524   -1.9111   -0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271   -1.9466    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330   -2.1532   -2.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204   -3.6365   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5964   -2.7944   -1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149   -3.2806    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -3.1231    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542    2.4351    0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652    2.1170   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582    0.8410    1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5693    2.4763   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145    3.3353    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0671    2.1797    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7963   -0.1901    0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534    0.4089   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940   -1.8302   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1212   -1.5767    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -0.8181   -2.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814    0.3738   -2.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 16 25  1  0
 25 26  1  0
 25  2  1  0
 25  8  1  0
 23 10  1  0
 23 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 24 55  1  0
 26 56  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₆

Average Molecular Weight

366.4486

Monoisotopic Molecular Weight

366.204238692

IUPAC Name

2,6,8,12-tetrahydroxy-3,7,11-trimethyl-4-(propan-2-yl)-13-oxatetracyclo[5.5.3.0¹,⁸.0²,⁶]pentadec-3-en-14-one

Traditional Name

2,6,8,12-tetrahydroxy-4-isopropyl-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.0¹,⁸.0²,⁶]pentadec-3-en-14-one

CAS Registry Number

65230-04-8

SMILES

CC(C)C1=C(C)C2(O)C(O)(C1)C1(C)CC(=O)OC22C(O)C(C)CCC12O

InChI Identifier

InChI=1S/C20H30O6/c1-10(2)13-8-18(24)16(5)9-14(21)26-20(19(18,25)12(13)4)15(22)11(3)6-7-17(16,20)23/h10-11,15,22-25H,6-9H2,1-5H3

InChI Key

JFDHTDLZWVKRQT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Caprolactone
Delta valerolactone
Delta_valerolactone
Oxepane
Oxane
Cyclic alcohol
Tertiary alcohol
Lactone
Carboxylic acid ester
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Chinese cinnamon (FooDB: FOOD00050)

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	205 - 207 °C	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	5.37 g/L	ALOGPS
logP	0.86	ALOGPS
logP	0.44	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	11.89	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	93.2 m³·mol⁻¹	ChemAxon
Polarizability	38.55 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	182.321	31661259
DarkChem	[M-H]-	178.174	31661259
DeepCCS	[M-2H]-	222.901	30932474
DeepCCS	[M+Na]+	198.413	30932474
AllCCS	[M+H]+	184.4	32859911
AllCCS	[M+H-H2O]+	181.8	32859911
AllCCS	[M+NH4]+	186.9	32859911
AllCCS	[M+Na]+	187.6	32859911
AllCCS	[M-H]-	192.6	32859911
AllCCS	[M+Na-2H]-	193.0	32859911
AllCCS	[M+HCOO]-	193.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Anhydrocinnzeylanol	CC(C)C1=C(C)C2(O)C(O)(C1)C1(C)CC(=O)OC22C(O)C(C)CCC12O	4199.7	Standard polar	33892256
Anhydrocinnzeylanol	CC(C)C1=C(C)C2(O)C(O)(C1)C1(C)CC(=O)OC22C(O)C(C)CCC12O	2623.3	Standard non polar	33892256
Anhydrocinnzeylanol	CC(C)C1=C(C)C2(O)C(O)(C1)C1(C)CC(=O)OC22C(O)C(C)CCC12O	2776.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Anhydrocinnzeylanol,1TMS,isomer #1	CC1=C(C(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C	2852.2	Semi standard non polar	33892256
Anhydrocinnzeylanol,1TMS,isomer #2	CC1=C(C(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	2863.2	Semi standard non polar	33892256
Anhydrocinnzeylanol,1TMS,isomer #3	CC1=C(C(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O	2852.7	Semi standard non polar	33892256
Anhydrocinnzeylanol,1TMS,isomer #4	CC1=C(C(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O	2849.8	Semi standard non polar	33892256
Anhydrocinnzeylanol,2TMS,isomer #1	CC1=C(C(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C	2855.9	Semi standard non polar	33892256
Anhydrocinnzeylanol,2TMS,isomer #2	CC1=C(C(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C	2850.3	Semi standard non polar	33892256
Anhydrocinnzeylanol,2TMS,isomer #3	CC1=C(C(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C	2853.9	Semi standard non polar	33892256
Anhydrocinnzeylanol,2TMS,isomer #4	CC1=C(C(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O	2848.2	Semi standard non polar	33892256
Anhydrocinnzeylanol,2TMS,isomer #5	CC1=C(C(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O	2852.6	Semi standard non polar	33892256
Anhydrocinnzeylanol,2TMS,isomer #6	CC1=C(C(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O	2840.1	Semi standard non polar	33892256
Anhydrocinnzeylanol,3TMS,isomer #1	CC1=C(C(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C	2860.5	Semi standard non polar	33892256
Anhydrocinnzeylanol,3TMS,isomer #2	CC1=C(C(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C	2861.8	Semi standard non polar	33892256
Anhydrocinnzeylanol,3TMS,isomer #3	CC1=C(C(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C	2845.1	Semi standard non polar	33892256
Anhydrocinnzeylanol,3TMS,isomer #4	CC1=C(C(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O	2844.2	Semi standard non polar	33892256
Anhydrocinnzeylanol,4TMS,isomer #1	CC1=C(C(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C	2872.8	Semi standard non polar	33892256
Anhydrocinnzeylanol,1TBDMS,isomer #1	CC1=C(C(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C	3113.7	Semi standard non polar	33892256
Anhydrocinnzeylanol,1TBDMS,isomer #2	CC1=C(C(C)C)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	3116.8	Semi standard non polar	33892256
Anhydrocinnzeylanol,1TBDMS,isomer #3	CC1=C(C(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O	3099.2	Semi standard non polar	33892256
Anhydrocinnzeylanol,1TBDMS,isomer #4	CC1=C(C(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O	3105.4	Semi standard non polar	33892256
Anhydrocinnzeylanol,2TBDMS,isomer #1	CC1=C(C(C)C)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C	3319.8	Semi standard non polar	33892256
Anhydrocinnzeylanol,2TBDMS,isomer #2	CC1=C(C(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C	3325.6	Semi standard non polar	33892256
Anhydrocinnzeylanol,2TBDMS,isomer #3	CC1=C(C(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	3321.3	Semi standard non polar	33892256
Anhydrocinnzeylanol,2TBDMS,isomer #4	CC1=C(C(C)C)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O	3332.8	Semi standard non polar	33892256
Anhydrocinnzeylanol,2TBDMS,isomer #5	CC1=C(C(C)C)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O	3321.6	Semi standard non polar	33892256
Anhydrocinnzeylanol,2TBDMS,isomer #6	CC1=C(C(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O	3330.4	Semi standard non polar	33892256
Anhydrocinnzeylanol,3TBDMS,isomer #1	CC1=C(C(C)C)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C	3540.0	Semi standard non polar	33892256
Anhydrocinnzeylanol,3TBDMS,isomer #2	CC1=C(C(C)C)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	3526.0	Semi standard non polar	33892256
Anhydrocinnzeylanol,3TBDMS,isomer #3	CC1=C(C(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	3532.9	Semi standard non polar	33892256
Anhydrocinnzeylanol,3TBDMS,isomer #4	CC1=C(C(C)C)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O	3536.3	Semi standard non polar	33892256
Anhydrocinnzeylanol,4TBDMS,isomer #1	CC1=C(C(C)C)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	3744.1	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 - Anhydrocinnzeylanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-3901000000-6d66a5bb2b2288b45785	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anhydrocinnzeylanol GC-MS (4 TMS) - 70eV, Positive	splash10-0574-9131026000-aab7ef03c6546d5925bb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anhydrocinnzeylanol 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 - Anhydrocinnzeylanol 10V, Positive-QTOF	splash10-014i-0009000000-fc63b92b6ca0e17f5f17	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydrocinnzeylanol 20V, Positive-QTOF	splash10-014j-9016000000-a6175ca9b4d88e954276	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydrocinnzeylanol 40V, Positive-QTOF	splash10-1003-9000000000-9841360efab974ec0569	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydrocinnzeylanol 10V, Negative-QTOF	splash10-014i-0009000000-7ce58161a87c450d8d91	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydrocinnzeylanol 20V, Negative-QTOF	splash10-01ba-2009000000-3b6904ba9bbfcfec6db1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydrocinnzeylanol 40V, Negative-QTOF	splash10-052f-9302000000-72e75e256ed4f01abc0a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydrocinnzeylanol 10V, Positive-QTOF	splash10-014i-0009000000-edc663139e42443c6370	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydrocinnzeylanol 20V, Positive-QTOF	splash10-014i-0029000000-7bd36de55235b4d13502	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydrocinnzeylanol 40V, Positive-QTOF	splash10-0006-9112000000-b7edb82dc386144c70b7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydrocinnzeylanol 10V, Negative-QTOF	splash10-014i-0009000000-b429e707756684188b3f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydrocinnzeylanol 20V, Negative-QTOF	splash10-014i-0009000000-b429e707756684188b3f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydrocinnzeylanol 40V, Negative-QTOF	splash10-0zfr-2911000000-9eba85cded9a2be25d51	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

FDB015817

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

73099741

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 ]
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Showing metabocard for Anhydrocinnzeylanol (HMDB0036863)

MOL for HMDB0036863 (Anhydrocinnzeylanol)

3D MOL for HMDB0036863 (Anhydrocinnzeylanol)

3D SDF for HMDB0036863 (Anhydrocinnzeylanol)

3D-SDF for HMDB0036863 (Anhydrocinnzeylanol)

PDB for HMDB0036863 (Anhydrocinnzeylanol)

3D PDB for HMDB0036863 (Anhydrocinnzeylanol)

SMILES for HMDB0036863 (Anhydrocinnzeylanol)

INCHI for HMDB0036863 (Anhydrocinnzeylanol)

Structure for HMDB0036863 (Anhydrocinnzeylanol)

3D Structure for HMDB0036863 (Anhydrocinnzeylanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra