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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:02:22 UTC

Update Date

2022-03-07 02:55:05 UTC

HMDB ID

HMDB0036859

Secondary Accession Numbers

HMDB36859

Metabolite Identification

Common Name

Cinncassiol C3

Description

Cinncassiol C3 belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Cinncassiol C3 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 02241219492D          

 27 30  0  0  0  0            999 V2000
    0.0002   -0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213   -0.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546    0.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    1.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    2.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4437    2.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660    1.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871    0.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647   -0.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871   -0.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0556   -1.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105   -1.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992   -2.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100    0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424   -1.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -0.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309    2.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642    0.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878   -0.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9972    1.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    0.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324   -1.9693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864    0.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316    1.7475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9972   -0.1386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
M  END

HMDB0036859
     RDKit          3D
Cinncassiol C3
 57 60  0  0  0  0  0  0  0  0999 V2000
   -4.2489    2.3764    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984    1.5394    0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4597    0.1428    1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1962   -0.7178    1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184   -0.8572   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425   -1.2392   -0.9307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5309   -1.8936   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538   -3.2895   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915   -1.7128   -1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4905   -0.3281   -1.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692   -0.2091   -2.9759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792    0.4417   -1.8630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192    0.4935   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1253    0.8457    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1471    1.3820    1.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    0.3966   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775    1.6533   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544   -0.3013   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348   -0.7413   -1.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3305    0.3758    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212    1.5155    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916    0.6705    2.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -1.5936    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257   -1.7515    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560   -1.7640    1.9858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760    1.5350   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9505    1.4467   -1.6121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7137    2.0028   -0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9285    2.2095    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0070    3.4507    0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4687    2.0293    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0540   -0.2435    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001    0.2290    2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383   -0.1553    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236   -1.6636    1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1831   -1.9179   -0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154   -3.3918    0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -4.0053   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8791   -3.4471   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905   -2.4822   -1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166   -1.9700   -2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592   -1.1053   -3.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968    2.4624   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221    1.4223   -2.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7556    2.1060   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0226   -1.0298   -0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196   -0.4417    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120    1.4436    0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396    2.5019    0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004    1.5487   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210    0.0227    2.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744    1.7682    2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626    0.5628    2.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546   -2.4856    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -1.7053    1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631    2.5394   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150    1.3289   -2.3734 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
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  2  0
 13 26  1  0
 26 27  1  0
 26  2  1  0
 13  5  1  0
 24  7  1  0
 16 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 11 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 26 56  1  0
 27 57  1  0
M  END


  Mrv0541 02241219492D          

 27 30  0  0  0  0            999 V2000
    0.0002   -0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213   -0.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546    0.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    1.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    2.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4437    2.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660    1.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871    0.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647   -0.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871   -0.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0556   -1.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105   -1.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992   -2.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100    0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424   -1.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -0.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309    2.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642    0.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878   -0.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9972    1.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    0.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324   -1.9693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864    0.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316    1.7475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9972   -0.1386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036859

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1(O)CC(=O)C2(C)CC3(O)OC4(C(O)C(C)CCC24O)C(=O)C13C

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O7/c1-10(2)17(24)8-12(21)15(4)9-19(26)16(17,5)14(23)20(27-19)13(22)11(3)6-7-18(15,20)25/h10-11,13,22,24-26H,6-9H2,1-5H3

> <INCHI_KEY>
IJPNDQQOKFKBRG-UHFFFAOYSA-N

> <FORMULA>
C20H30O7

> <MOLECULAR_WEIGHT>
382.448

> <EXACT_MASS>
382.199153314

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
39.29269449823838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6,9,11-tetrahydroxy-1,5,10-trimethyl-11-(propan-2-yl)-8-oxatetracyclo[7.4.1.1⁷,¹⁰.0²,⁷]pentadecane-13,15-dione

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
1.3327330009999998

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.771374840742965

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.32596618837335

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3820035971201587

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
94.14809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,9,11-tetrahydroxy-11-isopropyl-1,5,10-trimethyl-8-oxatetracyclo[7.4.1.1⁷,¹⁰.0²,⁷]pentadecane-13,15-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036859
     RDKit          3D
Cinncassiol C3
 57 60  0  0  0  0  0  0  0  0999 V2000
   -4.2489    2.3764    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984    1.5394    0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4597    0.1428    1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1962   -0.7178    1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184   -0.8572   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425   -1.2392   -0.9307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5309   -1.8936   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538   -3.2895   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915   -1.7128   -1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4905   -0.3281   -1.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692   -0.2091   -2.9759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792    0.4417   -1.8630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192    0.4935   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1253    0.8457    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1471    1.3820    1.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    0.3966   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775    1.6533   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544   -0.3013   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348   -0.7413   -1.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3305    0.3758    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212    1.5155    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916    0.6705    2.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -1.5936    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257   -1.7515    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560   -1.7640    1.9858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760    1.5350   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9505    1.4467   -1.6121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7137    2.0028   -0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9285    2.2095    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0070    3.4507    0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4687    2.0293    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0540   -0.2435    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001    0.2290    2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383   -0.1553    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236   -1.6636    1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1831   -1.9179   -0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154   -3.3918    0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -4.0053   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8791   -3.4471   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905   -2.4822   -1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166   -1.9700   -2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592   -1.1053   -3.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968    2.4624   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221    1.4223   -2.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7556    2.1060   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0226   -1.0298   -0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196   -0.4417    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120    1.4436    0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396    2.5019    0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004    1.5487   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210    0.0227    2.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744    1.7682    2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626    0.5628    2.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546   -2.4856    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -1.7053    1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631    2.5394   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150    1.3289   -2.3734 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
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  2  0
 13 26  1  0
 26 27  1  0
 26  2  1  0
 13  5  1  0
 24  7  1  0
 16 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 11 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 26 56  1  0
 27 57  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.000  -0.776   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.347  -1.087   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.967   0.362   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.035   1.605   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.175   2.640   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.175   4.091   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.828   4.816   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.206   3.884   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.310   2.330   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.656   1.294   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.174  -0.259   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.656  -1.605   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.104  -2.226   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.140  -3.366   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.932  -4.919   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.139   0.156   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.692  -3.573   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.796  -1.605   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.418   4.919   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.106   1.812   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.724  -1.605   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.728   2.330   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   0.569   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.620  -3.676   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.521   0.362   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.552   3.262   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -3.728  -0.259   0.000  0.00  0.00           O+0
CONECT    1    2   16   21   23                                             
CONECT    2    1    3   13   18                                             
CONECT    3    2    4   25                                                  
CONECT    4    3    5    9   23                                             
CONECT    5    4    6   22                                                  
CONECT    6    5    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    8   10   26                                             
CONECT   10    9   11   16   20                                             
CONECT   11   10   12   27                                                  
CONECT   12   11   13                                                       
CONECT   13    2   12   14   24                                             
CONECT   14   13   15   17                                                  
CONECT   15   14                                                            
CONECT   16    1   10                                                       
CONECT   17   14                                                            
CONECT   18    2                                                            
CONECT   19    6                                                            
CONECT   20   10                                                            
CONECT   21    1                                                            
CONECT   22    5                                                            
CONECT   23    1    4                                                       
CONECT   24   13                                                            
CONECT   25    3                                                            
CONECT   26    9                                                            
CONECT   27   11                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0036859
HETATM    1  C1  UNL     1      -4.249   2.376   0.504  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.998   1.539   0.784  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.460   0.143   1.169  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.196  -0.718   1.304  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.618  -0.857  -0.065  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.642  -1.239  -0.931  1.00  0.00           O  
HETATM    7  C6  UNL     1      -0.531  -1.894  -0.167  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.154  -3.289  -0.086  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.092  -1.713  -1.553  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.490  -0.328  -1.752  1.00  0.00           C  
HETATM   11  O2  UNL     1       1.169  -0.209  -2.976  1.00  0.00           O  
HETATM   12  O3  UNL     1      -0.679   0.442  -1.863  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.119   0.493  -0.519  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.125   0.846   0.211  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.147   1.382   1.287  1.00  0.00           O  
HETATM   16  C12 UNL     1       1.224   0.397  -0.670  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.677   1.653  -1.412  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.354  -0.301  -0.081  1.00  0.00           C  
HETATM   19  O5  UNL     1       3.135  -0.741  -1.206  1.00  0.00           O  
HETATM   20  C15 UNL     1       3.330   0.376   0.784  1.00  0.00           C  
HETATM   21  C16 UNL     1       4.121   1.516   0.220  1.00  0.00           C  
HETATM   22  C17 UNL     1       2.892   0.670   2.204  1.00  0.00           C  
HETATM   23  C18 UNL     1       1.991  -1.594   0.648  1.00  0.00           C  
HETATM   24  C19 UNL     1       0.526  -1.752   0.826  1.00  0.00           C  
HETATM   25  O6  UNL     1       0.156  -1.764   1.986  1.00  0.00           O  
HETATM   26  C20 UNL     1      -2.176   1.535  -0.458  1.00  0.00           C  
HETATM   27  O7  UNL     1      -2.951   1.447  -1.612  1.00  0.00           O  
HETATM   28  H1  UNL     1      -4.714   2.003  -0.427  1.00  0.00           H  
HETATM   29  H2  UNL     1      -4.929   2.210   1.346  1.00  0.00           H  
HETATM   30  H3  UNL     1      -4.007   3.451   0.469  1.00  0.00           H  
HETATM   31  H4  UNL     1      -2.469   2.029   1.621  1.00  0.00           H  
HETATM   32  H5  UNL     1      -4.054  -0.244   0.336  1.00  0.00           H  
HETATM   33  H6  UNL     1      -4.000   0.229   2.121  1.00  0.00           H  
HETATM   34  H7  UNL     1      -1.538  -0.155   1.997  1.00  0.00           H  
HETATM   35  H8  UNL     1      -2.524  -1.664   1.762  1.00  0.00           H  
HETATM   36  H9  UNL     1      -3.183  -1.918  -0.453  1.00  0.00           H  
HETATM   37  H10 UNL     1      -1.615  -3.392   0.909  1.00  0.00           H  
HETATM   38  H11 UNL     1      -0.307  -4.005  -0.117  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.879  -3.447  -0.908  1.00  0.00           H  
HETATM   40  H13 UNL     1       0.891  -2.482  -1.716  1.00  0.00           H  
HETATM   41  H14 UNL     1      -0.717  -1.970  -2.270  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.459  -1.105  -3.300  1.00  0.00           H  
HETATM   43  H16 UNL     1       1.997   2.462  -0.759  1.00  0.00           H  
HETATM   44  H17 UNL     1       2.322   1.422  -2.275  1.00  0.00           H  
HETATM   45  H18 UNL     1       0.756   2.106  -1.917  1.00  0.00           H  
HETATM   46  H19 UNL     1       4.023  -1.030  -0.905  1.00  0.00           H  
HETATM   47  H20 UNL     1       4.120  -0.442   0.948  1.00  0.00           H  
HETATM   48  H21 UNL     1       5.212   1.444   0.555  1.00  0.00           H  
HETATM   49  H22 UNL     1       3.840   2.502   0.702  1.00  0.00           H  
HETATM   50  H23 UNL     1       4.200   1.549  -0.861  1.00  0.00           H  
HETATM   51  H24 UNL     1       2.121   0.023   2.601  1.00  0.00           H  
HETATM   52  H25 UNL     1       2.674   1.768   2.258  1.00  0.00           H  
HETATM   53  H26 UNL     1       3.763   0.563   2.923  1.00  0.00           H  
HETATM   54  H27 UNL     1       2.355  -2.486   0.058  1.00  0.00           H  
HETATM   55  H28 UNL     1       2.526  -1.705   1.620  1.00  0.00           H  
HETATM   56  H29 UNL     1      -1.663   2.539  -0.520  1.00  0.00           H  
HETATM   57  H30 UNL     1      -2.315   1.329  -2.373  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   26   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6    7   13
CONECT    6   36
CONECT    7    8    9   24
CONECT    8   37   38   39
CONECT    9   10   40   41
CONECT   10   11   12   16
CONECT   11   42
CONECT   12   13
CONECT   13   14   26
CONECT   14   15   15   16
CONECT   16   17   18
CONECT   17   43   44   45
CONECT   18   19   20   23
CONECT   19   46
CONECT   20   21   22   47
CONECT   21   48   49   50
CONECT   22   51   52   53
CONECT   23   24   54   55
CONECT   24   25   25
CONECT   26   27   56
CONECT   27   57
END

HMDB0036859
     RDKit          3D
Cinncassiol C3
 57 60  0  0  0  0  0  0  0  0999 V2000
   -4.2489    2.3764    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984    1.5394    0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4597    0.1428    1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1962   -0.7178    1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184   -0.8572   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425   -1.2392   -0.9307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5309   -1.8936   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538   -3.2895   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915   -1.7128   -1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4905   -0.3281   -1.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692   -0.2091   -2.9759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792    0.4417   -1.8630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192    0.4935   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1253    0.8457    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1471    1.3820    1.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    0.3966   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775    1.6533   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544   -0.3013   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348   -0.7413   -1.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3305    0.3758    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212    1.5155    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916    0.6705    2.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -1.5936    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257   -1.7515    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560   -1.7640    1.9858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760    1.5350   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9505    1.4467   -1.6121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7137    2.0028   -0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9285    2.2095    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0070    3.4507    0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4687    2.0293    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0540   -0.2435    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001    0.2290    2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383   -0.1553    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236   -1.6636    1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1831   -1.9179   -0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154   -3.3918    0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -4.0053   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8791   -3.4471   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905   -2.4822   -1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166   -1.9700   -2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592   -1.1053   -3.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968    2.4624   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221    1.4223   -2.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7556    2.1060   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0226   -1.0298   -0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196   -0.4417    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120    1.4436    0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396    2.5019    0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004    1.5487   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210    0.0227    2.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744    1.7682    2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626    0.5628    2.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546   -2.4856    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -1.7053    1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631    2.5394   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150    1.3289   -2.3734 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
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  2  0
 13 26  1  0
 26 27  1  0
 26  2  1  0
 13  5  1  0
 24  7  1  0
 16 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 11 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 26 56  1  0
 27 57  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₇

Average Molecular Weight

382.448

Monoisotopic Molecular Weight

382.199153314

IUPAC Name

2,6,9,11-tetrahydroxy-1,5,10-trimethyl-11-(propan-2-yl)-8-oxatetracyclo[7.4.1.1⁷,¹⁰.0²,⁷]pentadecane-13,15-dione

Traditional Name

2,6,9,11-tetrahydroxy-11-isopropyl-1,5,10-trimethyl-8-oxatetracyclo[7.4.1.1⁷,¹⁰.0²,⁷]pentadecane-13,15-dione

CAS Registry Number

64979-94-8

SMILES

CC(C)C1(O)CC(=O)C2(C)CC3(O)OC4(C(O)C(C)CCC24O)C(=O)C13C

InChI Identifier

InChI=1S/C20H30O7/c1-10(2)17(24)8-12(21)15(4)9-19(26)16(17,5)14(23)20(27-19)13(22)11(3)6-7-18(15,20)25/h10-11,13,22,24-26H,6-9H2,1-5H3

InChI Key

IJPNDQQOKFKBRG-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

Substituents

Sesquiterpenoid
3-furanone
Oxane
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Ketone
Hemiacetal
Polyol
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036859)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036859)

Source

Endogenous

Endogenous (HMDB: HMDB0036859)

Plant

Plant (HMDB: HMDB0036859)

Animal

Animal (HMDB: HMDB0036859)

Exogenous

Food

Food (HMDB: HMDB0036859)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036859)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036859)

Cellular process

Cell signaling (HMDB: HMDB0036859)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036859)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036859)

Nutrient

Nutrient (HMDB: HMDB0036859)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036859)

Emulsifier (HMDB: HMDB0036859)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	221 - 222 °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	17.9 g/L	ALOGPS
logP	0.38	ALOGPS
logP	1.33	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	11.33	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	94.15 m³·mol⁻¹	ChemAxon
Polarizability	39.29 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]+	189.37	31661259
DarkChem	[M-H]-	180.598	31661259
DeepCCS	[M-2H]-	226.672	30932474
DeepCCS	[M+Na]+	201.9	30932474
AllCCS	[M+H]+	187.4	32859911
AllCCS	[M+H-H2O]+	184.9	32859911
AllCCS	[M+NH4]+	189.7	32859911
AllCCS	[M+Na]+	190.3	32859911
AllCCS	[M-H]-	195.7	32859911
AllCCS	[M+Na-2H]-	196.1	32859911
AllCCS	[M+HCOO]-	196.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cinncassiol C3	CC(C)C1(O)CC(=O)C2(C)CC3(O)OC4(C(O)C(C)CCC24O)C(=O)C13C	3710.6	Standard polar	33892256
Cinncassiol C3	CC(C)C1(O)CC(=O)C2(C)CC3(O)OC4(C(O)C(C)CCC24O)C(=O)C13C	2617.6	Standard non polar	33892256
Cinncassiol C3	CC(C)C1(O)CC(=O)C2(C)CC3(O)OC4(C(O)C(C)CCC24O)C(=O)C13C	2859.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cinncassiol C3,1TMS,isomer #1	CC1CCC2(O)C3(C)CC4(O)OC2(C(=O)C4(C)C(O[Si](C)(C)C)(C(C)C)CC3=O)C1O	2991.5	Semi standard non polar	33892256
Cinncassiol C3,1TMS,isomer #2	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C(=O)C4(C)C(O)(C(C)C)CC3=O)C1O	3006.9	Semi standard non polar	33892256
Cinncassiol C3,1TMS,isomer #3	CC1CCC2(O)C3(C)CC4(O)OC2(C(=O)C4(C)C(O)(C(C)C)CC3=O)C1O[Si](C)(C)C	2981.3	Semi standard non polar	33892256
Cinncassiol C3,1TMS,isomer #4	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C(=O)C4(C)C(O)(C(C)C)CC3=O)C1O	2967.3	Semi standard non polar	33892256
Cinncassiol C3,1TMS,isomer #5	CC1CCC2(O)C3(C)CC4(O)OC2(C(=O)C4(C)C(O)(C(C)C)C=C3O[Si](C)(C)C)C1O	2841.3	Semi standard non polar	33892256
Cinncassiol C3,2TMS,isomer #1	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C(=O)C4(C)C(O[Si](C)(C)C)(C(C)C)CC3=O)C1O	2957.3	Semi standard non polar	33892256
Cinncassiol C3,2TMS,isomer #10	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C(=O)C4(C)C(O)(C(C)C)C=C3O[Si](C)(C)C)C1O	2803.0	Semi standard non polar	33892256
Cinncassiol C3,2TMS,isomer #2	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C(=O)C4(C)C(O[Si](C)(C)C)(C(C)C)CC3=O)C1O	3005.1	Semi standard non polar	33892256
Cinncassiol C3,2TMS,isomer #3	CC1CCC2(O)C3(C)CC4(O)OC2(C(=O)C4(C)C(O[Si](C)(C)C)(C(C)C)CC3=O)C1O[Si](C)(C)C	2983.6	Semi standard non polar	33892256
Cinncassiol C3,2TMS,isomer #4	CC1CCC2(O)C3(C)CC4(O)OC2(C(=O)C4(C)C(O[Si](C)(C)C)(C(C)C)C=C3O[Si](C)(C)C)C1O	2864.1	Semi standard non polar	33892256
Cinncassiol C3,2TMS,isomer #5	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C(=O)C4(C)C(O)(C(C)C)CC3=O)C1O	2970.3	Semi standard non polar	33892256
Cinncassiol C3,2TMS,isomer #6	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C(=O)C4(C)C(O)(C(C)C)CC3=O)C1O[Si](C)(C)C	2984.3	Semi standard non polar	33892256
Cinncassiol C3,2TMS,isomer #7	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C(=O)C4(C)C(O)(C(C)C)C=C3O[Si](C)(C)C)C1O	2839.1	Semi standard non polar	33892256
Cinncassiol C3,2TMS,isomer #8	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C(=O)C4(C)C(O)(C(C)C)CC3=O)C1O[Si](C)(C)C	2958.0	Semi standard non polar	33892256
Cinncassiol C3,2TMS,isomer #9	CC1CCC2(O)C3(C)CC4(O)OC2(C(=O)C4(C)C(O)(C(C)C)C=C3O[Si](C)(C)C)C1O[Si](C)(C)C	2814.9	Semi standard non polar	33892256
Cinncassiol C3,3TMS,isomer #1	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C(=O)C4(C)C(O[Si](C)(C)C)(C(C)C)CC3=O)C1O	2959.3	Semi standard non polar	33892256
Cinncassiol C3,3TMS,isomer #10	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C(=O)C4(C)C(O)(C(C)C)C=C3O[Si](C)(C)C)C1O[Si](C)(C)C	2794.8	Semi standard non polar	33892256
Cinncassiol C3,3TMS,isomer #2	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C(=O)C4(C)C(O[Si](C)(C)C)(C(C)C)CC3=O)C1O[Si](C)(C)C	2946.3	Semi standard non polar	33892256
Cinncassiol C3,3TMS,isomer #3	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C(=O)C4(C)C(O[Si](C)(C)C)(C(C)C)C=C3O[Si](C)(C)C)C1O	2832.0	Semi standard non polar	33892256
Cinncassiol C3,3TMS,isomer #4	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C(=O)C4(C)C(O[Si](C)(C)C)(C(C)C)CC3=O)C1O[Si](C)(C)C	2981.2	Semi standard non polar	33892256
Cinncassiol C3,3TMS,isomer #5	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C(=O)C4(C)C(O[Si](C)(C)C)(C(C)C)C=C3O[Si](C)(C)C)C1O	2860.0	Semi standard non polar	33892256
Cinncassiol C3,3TMS,isomer #6	CC1CCC2(O)C3(C)CC4(O)OC2(C(=O)C4(C)C(O[Si](C)(C)C)(C(C)C)C=C3O[Si](C)(C)C)C1O[Si](C)(C)C	2837.0	Semi standard non polar	33892256
Cinncassiol C3,3TMS,isomer #7	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C(=O)C4(C)C(O)(C(C)C)CC3=O)C1O[Si](C)(C)C	2968.6	Semi standard non polar	33892256
Cinncassiol C3,3TMS,isomer #8	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C(=O)C4(C)C(O)(C(C)C)C=C3O[Si](C)(C)C)C1O	2785.1	Semi standard non polar	33892256
Cinncassiol C3,3TMS,isomer #9	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C(=O)C4(C)C(O)(C(C)C)C=C3O[Si](C)(C)C)C1O[Si](C)(C)C	2805.7	Semi standard non polar	33892256
Cinncassiol C3,4TMS,isomer #1	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C(=O)C4(C)C(O[Si](C)(C)C)(C(C)C)CC3=O)C1O[Si](C)(C)C	2958.0	Semi standard non polar	33892256
Cinncassiol C3,4TMS,isomer #2	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C(=O)C4(C)C(O[Si](C)(C)C)(C(C)C)C=C3O[Si](C)(C)C)C1O	2819.4	Semi standard non polar	33892256
Cinncassiol C3,4TMS,isomer #3	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C(=O)C4(C)C(O[Si](C)(C)C)(C(C)C)C=C3O[Si](C)(C)C)C1O[Si](C)(C)C	2824.4	Semi standard non polar	33892256
Cinncassiol C3,4TMS,isomer #4	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C(=O)C4(C)C(O[Si](C)(C)C)(C(C)C)C=C3O[Si](C)(C)C)C1O[Si](C)(C)C	2835.4	Semi standard non polar	33892256
Cinncassiol C3,4TMS,isomer #5	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C(=O)C4(C)C(O)(C(C)C)C=C3O[Si](C)(C)C)C1O[Si](C)(C)C	2792.5	Semi standard non polar	33892256
Cinncassiol C3,5TMS,isomer #1	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C(=O)C4(C)C(O[Si](C)(C)C)(C(C)C)C=C3O[Si](C)(C)C)C1O[Si](C)(C)C	2813.3	Semi standard non polar	33892256
Cinncassiol C3,5TMS,isomer #1	CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C(=O)C4(C)C(O[Si](C)(C)C)(C(C)C)C=C3O[Si](C)(C)C)C1O[Si](C)(C)C	2703.5	Standard non polar	33892256
Cinncassiol C3,1TBDMS,isomer #1	CC1CCC2(O)C3(C)CC4(O)OC2(C(=O)C4(C)C(O[Si](C)(C)C(C)(C)C)(C(C)C)CC3=O)C1O	3248.2	Semi standard non polar	33892256
Cinncassiol C3,1TBDMS,isomer #2	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C(=O)C4(C)C(O)(C(C)C)CC3=O)C1O	3277.8	Semi standard non polar	33892256
Cinncassiol C3,1TBDMS,isomer #3	CC1CCC2(O)C3(C)CC4(O)OC2(C(=O)C4(C)C(O)(C(C)C)CC3=O)C1O[Si](C)(C)C(C)(C)C	3217.4	Semi standard non polar	33892256
Cinncassiol C3,1TBDMS,isomer #4	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C(=O)C4(C)C(O)(C(C)C)CC3=O)C1O	3201.1	Semi standard non polar	33892256
Cinncassiol C3,1TBDMS,isomer #5	CC1CCC2(O)C3(C)CC4(O)OC2(C(=O)C4(C)C(O)(C(C)C)C=C3O[Si](C)(C)C(C)(C)C)C1O	3093.0	Semi standard non polar	33892256
Cinncassiol C3,2TBDMS,isomer #1	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C(=O)C4(C)C(O[Si](C)(C)C(C)(C)C)(C(C)C)CC3=O)C1O	3406.4	Semi standard non polar	33892256
Cinncassiol C3,2TBDMS,isomer #10	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C(=O)C4(C)C(O)(C(C)C)C=C3O[Si](C)(C)C(C)(C)C)C1O	3262.3	Semi standard non polar	33892256
Cinncassiol C3,2TBDMS,isomer #2	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C(=O)C4(C)C(O[Si](C)(C)C(C)(C)C)(C(C)C)CC3=O)C1O	3488.5	Semi standard non polar	33892256
Cinncassiol C3,2TBDMS,isomer #3	CC1CCC2(O)C3(C)CC4(O)OC2(C(=O)C4(C)C(O[Si](C)(C)C(C)(C)C)(C(C)C)CC3=O)C1O[Si](C)(C)C(C)(C)C	3449.6	Semi standard non polar	33892256
Cinncassiol C3,2TBDMS,isomer #4	CC1CCC2(O)C3(C)CC4(O)OC2(C(=O)C4(C)C(O[Si](C)(C)C(C)(C)C)(C(C)C)C=C3O[Si](C)(C)C(C)(C)C)C1O	3341.9	Semi standard non polar	33892256
Cinncassiol C3,2TBDMS,isomer #5	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C(=O)C4(C)C(O)(C(C)C)CC3=O)C1O	3434.5	Semi standard non polar	33892256
Cinncassiol C3,2TBDMS,isomer #6	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C(=O)C4(C)C(O)(C(C)C)CC3=O)C1O[Si](C)(C)C(C)(C)C	3462.2	Semi standard non polar	33892256
Cinncassiol C3,2TBDMS,isomer #7	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C(=O)C4(C)C(O)(C(C)C)C=C3O[Si](C)(C)C(C)(C)C)C1O	3320.5	Semi standard non polar	33892256
Cinncassiol C3,2TBDMS,isomer #8	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C(=O)C4(C)C(O)(C(C)C)CC3=O)C1O[Si](C)(C)C(C)(C)C	3402.3	Semi standard non polar	33892256
Cinncassiol C3,2TBDMS,isomer #9	CC1CCC2(O)C3(C)CC4(O)OC2(C(=O)C4(C)C(O)(C(C)C)C=C3O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3292.9	Semi standard non polar	33892256
Cinncassiol C3,3TBDMS,isomer #1	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C(=O)C4(C)C(O[Si](C)(C)C(C)(C)C)(C(C)C)CC3=O)C1O	3616.8	Semi standard non polar	33892256
Cinncassiol C3,3TBDMS,isomer #10	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C(=O)C4(C)C(O)(C(C)C)C=C3O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3469.3	Semi standard non polar	33892256
Cinncassiol C3,3TBDMS,isomer #2	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C(=O)C4(C)C(O[Si](C)(C)C(C)(C)C)(C(C)C)CC3=O)C1O[Si](C)(C)C(C)(C)C	3597.6	Semi standard non polar	33892256
Cinncassiol C3,3TBDMS,isomer #3	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C(=O)C4(C)C(O[Si](C)(C)C(C)(C)C)(C(C)C)C=C3O[Si](C)(C)C(C)(C)C)C1O	3494.3	Semi standard non polar	33892256
Cinncassiol C3,3TBDMS,isomer #4	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C(=O)C4(C)C(O[Si](C)(C)C(C)(C)C)(C(C)C)CC3=O)C1O[Si](C)(C)C(C)(C)C	3652.1	Semi standard non polar	33892256
Cinncassiol C3,3TBDMS,isomer #5	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C(=O)C4(C)C(O[Si](C)(C)C(C)(C)C)(C(C)C)C=C3O[Si](C)(C)C(C)(C)C)C1O	3539.3	Semi standard non polar	33892256
Cinncassiol C3,3TBDMS,isomer #6	CC1CCC2(O)C3(C)CC4(O)OC2(C(=O)C4(C)C(O[Si](C)(C)C(C)(C)C)(C(C)C)C=C3O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3535.3	Semi standard non polar	33892256
Cinncassiol C3,3TBDMS,isomer #7	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C(=O)C4(C)C(O)(C(C)C)CC3=O)C1O[Si](C)(C)C(C)(C)C	3628.6	Semi standard non polar	33892256
Cinncassiol C3,3TBDMS,isomer #8	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C(=O)C4(C)C(O)(C(C)C)C=C3O[Si](C)(C)C(C)(C)C)C1O	3466.9	Semi standard non polar	33892256
Cinncassiol C3,3TBDMS,isomer #9	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C(=O)C4(C)C(O)(C(C)C)C=C3O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3504.5	Semi standard non polar	33892256
Cinncassiol C3,4TBDMS,isomer #1	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C(=O)C4(C)C(O[Si](C)(C)C(C)(C)C)(C(C)C)CC3=O)C1O[Si](C)(C)C(C)(C)C	3809.2	Semi standard non polar	33892256
Cinncassiol C3,4TBDMS,isomer #2	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C(=O)C4(C)C(O[Si](C)(C)C(C)(C)C)(C(C)C)C=C3O[Si](C)(C)C(C)(C)C)C1O	3671.1	Semi standard non polar	33892256
Cinncassiol C3,4TBDMS,isomer #3	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C(=O)C4(C)C(O[Si](C)(C)C(C)(C)C)(C(C)C)C=C3O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3680.2	Semi standard non polar	33892256
Cinncassiol C3,4TBDMS,isomer #4	CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C(=O)C4(C)C(O[Si](C)(C)C(C)(C)C)(C(C)C)C=C3O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3714.7	Semi standard non polar	33892256
Cinncassiol C3,4TBDMS,isomer #5	CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C(=O)C4(C)C(O)(C(C)C)C=C3O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3657.1	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 - Cinncassiol C3 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ap3-9014000000-c037b91a9f00f4419ad5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol C3 GC-MS (4 TMS) - 70eV, Positive	splash10-0a4i-9400038000-9547ecfbff46f941253c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol C3 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 C3 10V, Positive-QTOF	splash10-0159-0009000000-477c3ed67cda542b4353	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol C3 20V, Positive-QTOF	splash10-014j-1009000000-966eb681272812ef3bcd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol C3 40V, Positive-QTOF	splash10-052b-9016000000-74b3ccc6a3e736a6504f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol C3 10V, Negative-QTOF	splash10-001i-0009000000-f2573814c56af4c2b19d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol C3 20V, Negative-QTOF	splash10-01q9-0009000000-294b93d803ead87867b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol C3 40V, Negative-QTOF	splash10-0uxr-1090000000-31ffad1f33662609df42	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol C3 10V, Positive-QTOF	splash10-00ls-0009000000-bb9b3db49db1d11216fa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol C3 20V, Positive-QTOF	splash10-00rt-3029000000-30e556edcb0c3299c512	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol C3 40V, Positive-QTOF	splash10-000w-9014000000-5e1831d250518d7aa40a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol C3 10V, Negative-QTOF	splash10-001i-0009000000-7f394c7458251fb3d2c8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol C3 20V, Negative-QTOF	splash10-001i-0009000000-b650ab5c9db76f0f465d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol C3 40V, Negative-QTOF	splash10-001i-0009000000-5207ef7a40a22a9e4fb9	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

FDB015813

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

75144794

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 C3 (HMDB0036859)

MOL for HMDB0036859 (Cinncassiol C3)

3D MOL for HMDB0036859 (Cinncassiol C3)

3D SDF for HMDB0036859 (Cinncassiol C3)

3D-SDF for HMDB0036859 (Cinncassiol C3)

PDB for HMDB0036859 (Cinncassiol C3)

3D PDB for HMDB0036859 (Cinncassiol C3)

SMILES for HMDB0036859 (Cinncassiol C3)

INCHI for HMDB0036859 (Cinncassiol C3)

Structure for HMDB0036859 (Cinncassiol C3)

3D Structure for HMDB0036859 (Cinncassiol C3)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra