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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:02:02 UTC

Update Date

2022-03-07 02:55:05 UTC

HMDB ID

HMDB0036854

Secondary Accession Numbers

HMDB36854

Metabolite Identification

Common Name

Cinncassiol D3

Description

Cinncassiol D3 belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a significant number of articles have been published on Cinncassiol D3.

Structure

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


  Mrv0541 02241215362D          

 26 30  0  0  0  0            999 V2000
   -2.1778    0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1778    1.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    0.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218    0.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187   -0.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267   -0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651    0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651    0.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620    0.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991   -0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321   -0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228   -0.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179   -1.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -1.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378   -2.0129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378    0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311   -1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860   -2.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640   -0.6928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378    2.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3957    2.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
M  END

HMDB0036854
     RDKit          3D
Cinncassiol D3
 58 62  0  0  0  0  0  0  0  0999 V2000
   -4.6384    0.7032    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342    0.2027   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -1.2655   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6898   -1.8762    0.9076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892    0.6732    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    0.2869    1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1468    0.6016    1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917   -0.7181    0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956   -1.3926    2.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970   -1.5121   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065   -0.6332   -1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689   -1.4262   -2.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7480   -0.1690   -1.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678    0.9882   -1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492    0.8344   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5385    0.8160   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8295    0.2485   -1.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213    0.0207    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7917    0.9103    1.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925   -0.6924    1.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711   -0.6067    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415   -1.4639   -0.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354    1.3772   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627    2.6971   -0.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310    0.6043   -1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909    1.2848   -2.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5587    0.1159    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7868    1.7812    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892    0.6097    1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9801    0.6740   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951   -1.8170   -1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0327   -1.3713   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504   -1.6227    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239    1.8165    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9265    0.9487    2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7895   -0.7333    1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983    1.1659    1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384   -0.6433    3.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745   -2.0721    2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010   -2.0484    2.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225   -2.3018   -0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239   -2.0697    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300   -2.3082   -2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691    1.7752   -1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0272    1.4859    0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530    1.8666   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650    0.8081   -2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424   -0.8151   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486    0.4121   -2.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9628   -0.6837    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3449    1.5646    1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395   -0.2929    2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -1.7621    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -2.2152   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681    2.9475    0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532    1.5618   -2.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062    2.1821   -2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1099    0.5478   -2.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 14 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25  5  1  0
 23  7  1  0
 21  8  1  0
 25 11  1  0
 21 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 12 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 22 54  1  0
 24 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
M  END


  Mrv0541 02241215362D          

 26 30  0  0  0  0            999 V2000
   -2.1778    0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1778    1.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    0.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218    0.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187   -0.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267   -0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651    0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651    0.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620    0.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991   -0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321   -0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228   -0.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179   -1.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -1.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378   -2.0129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378    0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311   -1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860   -2.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640   -0.6928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378    2.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3957    2.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036854

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CO)C1CC2C3(O)C4OC(O)(CC2(C)C2(O)CC(O)C(C)C42)C13C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O6/c1-9(7-21)11-5-13-16(3)8-19(24)17(11,4)20(13,25)15(26-19)14-10(2)12(22)6-18(14,16)23/h9-15,21-25H,5-8H2,1-4H3

> <INCHI_KEY>
HQUSKUTUDDZKOD-UHFFFAOYSA-N

> <FORMULA>
C20H32O6

> <MOLECULAR_WEIGHT>
368.4645

> <EXACT_MASS>
368.219888756

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.36526222951903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-(1-hydroxypropan-2-yl)-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0²,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecane-4,6,9,14-tetrol

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-0.6306092580000012

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.153363075505158

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.53782629071346

> <JCHEM_PKA_STRONGEST_BASIC>
-1.614446662518096

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
93.03859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-(1-hydroxypropan-2-yl)-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0²,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecane-4,6,9,14-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036854
     RDKit          3D
Cinncassiol D3
 58 62  0  0  0  0  0  0  0  0999 V2000
   -4.6384    0.7032    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342    0.2027   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -1.2655   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6898   -1.8762    0.9076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892    0.6732    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    0.2869    1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1468    0.6016    1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917   -0.7181    0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956   -1.3926    2.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970   -1.5121   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065   -0.6332   -1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689   -1.4262   -2.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7480   -0.1690   -1.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678    0.9882   -1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492    0.8344   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5385    0.8160   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8295    0.2485   -1.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213    0.0207    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7917    0.9103    1.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925   -0.6924    1.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711   -0.6067    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415   -1.4639   -0.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354    1.3772   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627    2.6971   -0.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310    0.6043   -1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909    1.2848   -2.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5587    0.1159    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7868    1.7812    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892    0.6097    1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9801    0.6740   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951   -1.8170   -1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0327   -1.3713   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504   -1.6227    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239    1.8165    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9265    0.9487    2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7895   -0.7333    1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983    1.1659    1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384   -0.6433    3.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745   -2.0721    2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010   -2.0484    2.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225   -2.3018   -0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239   -2.0697    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300   -2.3082   -2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691    1.7752   -1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0272    1.4859    0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530    1.8666   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650    0.8081   -2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424   -0.8151   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486    0.4121   -2.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9628   -0.6837    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3449    1.5646    1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395   -0.2929    2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -1.7621    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -2.2152   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681    2.9475    0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532    1.5618   -2.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062    2.1821   -2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1099    0.5478   -2.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 14 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25  5  1  0
 23  7  1  0
 21  8  1  0
 25 11  1  0
 21 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 12 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 22 54  1  0
 24 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  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      -4.065   1.786   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.065   3.326   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.587   3.757   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.539   2.587   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.587   1.416   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.094   0.061   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.648  -1.355   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.170  -1.602   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.308   0.431   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.308   1.601   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.862   0.739   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.185  -0.370   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.247  -1.725   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.909  -1.478   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.833  -2.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.373  -2.464   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.297  -3.757   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.156  -0.001   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.297   0.924   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.431  -3.326   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.587  -4.250   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.986   2.587   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.663  -3.142   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.493  -1.293   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.297   4.250   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.739   3.942   0.000  0.00  0.00           O+0
CONECT    1    2    5   19                                                  
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10   26                                             
CONECT    5    1    4    6                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13   23                                             
CONECT    9    8   10                                                       
CONECT   10    4    9   11   22                                             
CONECT   11   10   12   18                                                  
CONECT   12    6   11   13   24                                             
CONECT   13    8   12   14   20                                             
CONECT   14   13   15   18                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   11   14                                                       
CONECT   19    1                                                            
CONECT   20   13                                                            
CONECT   21   15                                                            
CONECT   22   10                                                            
CONECT   23    8                                                            
CONECT   24   12                                                            
CONECT   25    2                                                            
CONECT   26    4                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

COMPND    HMDB0036854
HETATM    1  C1  UNL     1      -4.638   0.703   0.789  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.634   0.203  -0.281  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.908  -1.266  -0.335  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.690  -1.876   0.908  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.289   0.673   0.023  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.632   0.287   1.295  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.147   0.602   1.057  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.592  -0.718   0.939  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.496  -1.393   2.285  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.197  -1.512  -0.117  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.507  -0.633  -1.274  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.069  -1.426  -2.296  1.00  0.00           O  
HETATM   13  O3  UNL     1       0.748  -0.169  -1.754  1.00  0.00           O  
HETATM   14  C11 UNL     1       1.068   0.988  -1.097  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.149   0.834  -0.074  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.539   0.816  -0.500  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.830   0.248  -1.843  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.221   0.021   0.623  1.00  0.00           C  
HETATM   19  O4  UNL     1       4.792   0.910   1.533  1.00  0.00           O  
HETATM   20  C16 UNL     1       3.093  -0.692   1.381  1.00  0.00           C  
HETATM   21  C17 UNL     1       1.971  -0.607   0.439  1.00  0.00           C  
HETATM   22  O5  UNL     1       2.242  -1.464  -0.643  1.00  0.00           O  
HETATM   23  C18 UNL     1      -0.135   1.377  -0.262  1.00  0.00           C  
HETATM   24  O6  UNL     1      -0.363   2.697  -0.139  1.00  0.00           O  
HETATM   25  C19 UNL     1      -1.231   0.604  -1.005  1.00  0.00           C  
HETATM   26  C20 UNL     1      -1.591   1.285  -2.300  1.00  0.00           C  
HETATM   27  H1  UNL     1      -5.559   0.116   0.771  1.00  0.00           H  
HETATM   28  H2  UNL     1      -4.787   1.781   0.605  1.00  0.00           H  
HETATM   29  H3  UNL     1      -4.089   0.610   1.749  1.00  0.00           H  
HETATM   30  H4  UNL     1      -3.980   0.674  -1.224  1.00  0.00           H  
HETATM   31  H5  UNL     1      -3.495  -1.817  -1.169  1.00  0.00           H  
HETATM   32  H6  UNL     1      -5.033  -1.371  -0.466  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.350  -1.623   1.574  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.424   1.816   0.145  1.00  0.00           H  
HETATM   35  H9  UNL     1      -1.926   0.949   2.150  1.00  0.00           H  
HETATM   36  H10 UNL     1      -1.789  -0.733   1.637  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.298   1.166   1.872  1.00  0.00           H  
HETATM   38  H12 UNL     1       0.538  -0.643   3.085  1.00  0.00           H  
HETATM   39  H13 UNL     1       1.374  -2.072   2.392  1.00  0.00           H  
HETATM   40  H14 UNL     1      -0.401  -2.048   2.355  1.00  0.00           H  
HETATM   41  H15 UNL     1       0.523  -2.302  -0.491  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.024  -2.070   0.309  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.630  -2.308  -2.222  1.00  0.00           H  
HETATM   44  H18 UNL     1       1.269   1.775  -1.842  1.00  0.00           H  
HETATM   45  H19 UNL     1       2.027   1.486   0.814  1.00  0.00           H  
HETATM   46  H20 UNL     1       3.953   1.867  -0.460  1.00  0.00           H  
HETATM   47  H21 UNL     1       4.665   0.808  -2.318  1.00  0.00           H  
HETATM   48  H22 UNL     1       4.142  -0.815  -1.838  1.00  0.00           H  
HETATM   49  H23 UNL     1       2.949   0.412  -2.509  1.00  0.00           H  
HETATM   50  H24 UNL     1       4.963  -0.684   0.232  1.00  0.00           H  
HETATM   51  H25 UNL     1       5.345   1.565   1.071  1.00  0.00           H  
HETATM   52  H26 UNL     1       2.939  -0.293   2.377  1.00  0.00           H  
HETATM   53  H27 UNL     1       3.415  -1.762   1.475  1.00  0.00           H  
HETATM   54  H28 UNL     1       2.817  -2.215  -0.394  1.00  0.00           H  
HETATM   55  H29 UNL     1      -0.468   2.948   0.829  1.00  0.00           H  
HETATM   56  H30 UNL     1      -0.653   1.562  -2.803  1.00  0.00           H  
HETATM   57  H31 UNL     1      -2.206   2.182  -2.121  1.00  0.00           H  
HETATM   58  H32 UNL     1      -2.110   0.548  -2.938  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    5   30
CONECT    3    4   31   32
CONECT    4   33
CONECT    5    6   25   34
CONECT    6    7   35   36
CONECT    7    8   23   37
CONECT    8    9   10   21
CONECT    9   38   39   40
CONECT   10   11   41   42
CONECT   11   12   13   25
CONECT   12   43
CONECT   13   14
CONECT   14   15   23   44
CONECT   15   16   21   45
CONECT   16   17   18   46
CONECT   17   47   48   49
CONECT   18   19   20   50
CONECT   19   51
CONECT   20   21   52   53
CONECT   21   22
CONECT   22   54
CONECT   23   24   25
CONECT   24   55
CONECT   25   26
CONECT   26   56   57   58
END

HMDB0036854
     RDKit          3D
Cinncassiol D3
 58 62  0  0  0  0  0  0  0  0999 V2000
   -4.6384    0.7032    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342    0.2027   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -1.2655   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6898   -1.8762    0.9076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892    0.6732    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    0.2869    1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1468    0.6016    1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917   -0.7181    0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956   -1.3926    2.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970   -1.5121   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065   -0.6332   -1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689   -1.4262   -2.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7480   -0.1690   -1.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678    0.9882   -1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492    0.8344   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5385    0.8160   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8295    0.2485   -1.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213    0.0207    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7917    0.9103    1.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925   -0.6924    1.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711   -0.6067    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415   -1.4639   -0.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354    1.3772   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627    2.6971   -0.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310    0.6043   -1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909    1.2848   -2.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5587    0.1159    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7868    1.7812    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892    0.6097    1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9801    0.6740   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951   -1.8170   -1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0327   -1.3713   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504   -1.6227    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239    1.8165    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9265    0.9487    2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7895   -0.7333    1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983    1.1659    1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384   -0.6433    3.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745   -2.0721    2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010   -2.0484    2.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225   -2.3018   -0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239   -2.0697    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300   -2.3082   -2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691    1.7752   -1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0272    1.4859    0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530    1.8666   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650    0.8081   -2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424   -0.8151   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486    0.4121   -2.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9628   -0.6837    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3449    1.5646    1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395   -0.2929    2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -1.7621    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -2.2152   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681    2.9475    0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532    1.5618   -2.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062    2.1821   -2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1099    0.5478   -2.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 14 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25  5  1  0
 23  7  1  0
 21  8  1  0
 25 11  1  0
 21 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 12 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 22 54  1  0
 24 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₃₂O₆

Average Molecular Weight

368.4645

Monoisotopic Molecular Weight

368.219888756

IUPAC Name

11-(1-hydroxypropan-2-yl)-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0²,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecane-4,6,9,14-tetrol

Traditional Name

11-(1-hydroxypropan-2-yl)-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0²,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecane-4,6,9,14-tetrol

CAS Registry Number

80178-41-2

SMILES

CC(CO)C1CC2C3(O)C4OC(O)(CC2(C)C2(O)CC(O)C(C)C42)C13C

InChI Identifier

InChI=1S/C20H32O6/c1-9(7-21)11-5-13-16(3)8-19(24)17(11,4)20(13,25)15(26-19)14-10(2)12(22)6-18(14,16)23/h9-15,21-25H,5-8H2,1-4H3

InChI Key

HQUSKUTUDDZKOD-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
Oxepane
Monosaccharide
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Hemiacetal
Oxacycle
Polyol
Organoheterocyclic compound
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036854)

Source

Endogenous

Endogenous (HMDB: HMDB0036854)

Plant

Plant (HMDB: HMDB0036854)

Animal

Animal (HMDB: HMDB0036854)

Exogenous

Food

Food (HMDB: HMDB0036854)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0036854)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036854)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036854)

Lipid metabolism pathway (HMDB: HMDB0036854)

Cellular process

Cell signaling (HMDB: HMDB0036854)

Biochemical process

Lipid transport (HMDB: HMDB0036854)

Role

Biological role

Energy source (HMDB: HMDB0036854)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036854)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	8.09 g/L	ALOGPS
logP	-0.14	ALOGPS
logP	-0.63	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	11.54	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	110.38 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	93.04 m³·mol⁻¹	ChemAxon
Polarizability	39.37 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	182.285	31661259
DarkChem	[M-H]-	176.7	31661259
DeepCCS	[M-2H]-	223.633	30932474
DeepCCS	[M+Na]+	198.86	30932474
AllCCS	[M+H]+	187.3	32859911
AllCCS	[M+H-H2O]+	184.8	32859911
AllCCS	[M+NH4]+	189.6	32859911
AllCCS	[M+Na]+	190.3	32859911
AllCCS	[M-H]-	193.5	32859911
AllCCS	[M+Na-2H]-	193.8	32859911
AllCCS	[M+HCOO]-	194.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cinncassiol D3	CC(CO)C1CC2C3(O)C4OC(O)(CC2(C)C2(O)CC(O)C(C)C42)C13C	3810.1	Standard polar	33892256
Cinncassiol D3	CC(CO)C1CC2C3(O)C4OC(O)(CC2(C)C2(O)CC(O)C(C)C42)C13C	1531.8	Standard non polar	33892256
Cinncassiol D3	CC(CO)C1CC2C3(O)C4OC(O)(CC2(C)C2(O)CC(O)C(C)C42)C13C	2985.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cinncassiol D3,1TMS,isomer #1	CC(CO[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C(C)C(O)CC53O)C2(O)C14C	2907.3	Semi standard non polar	33892256
Cinncassiol D3,1TMS,isomer #2	CC(CO)C1CC2C3(C)CC4(O)OC(C5C(C)C(O)CC53O)C2(O[Si](C)(C)C)C14C	2941.3	Semi standard non polar	33892256
Cinncassiol D3,1TMS,isomer #3	CC(CO)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(O)CC53O)C2(O)C14C	2938.9	Semi standard non polar	33892256
Cinncassiol D3,1TMS,isomer #4	CC(CO)C1CC2C3(C)CC4(O)OC(C5C(C)C(O)CC53O[Si](C)(C)C)C2(O)C14C	2866.1	Semi standard non polar	33892256
Cinncassiol D3,1TMS,isomer #5	CC(CO)C1CC2C3(C)CC4(O)OC(C5C(C)C(O[Si](C)(C)C)CC53O)C2(O)C14C	2887.5	Semi standard non polar	33892256
Cinncassiol D3,2TMS,isomer #1	CC(CO[Si](C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(O)CC53O)C2(O)C14C	2893.1	Semi standard non polar	33892256
Cinncassiol D3,2TMS,isomer #10	CC(CO)C1CC2C3(C)CC4(O)OC(C5C(C)C(O[Si](C)(C)C)CC53O[Si](C)(C)C)C2(O)C14C	2810.2	Semi standard non polar	33892256
Cinncassiol D3,2TMS,isomer #2	CC(CO[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C(C)C(O[Si](C)(C)C)CC53O)C2(O)C14C	2837.5	Semi standard non polar	33892256
Cinncassiol D3,2TMS,isomer #3	CC(CO[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C(C)C(O)CC53O[Si](C)(C)C)C2(O)C14C	2810.3	Semi standard non polar	33892256
Cinncassiol D3,2TMS,isomer #4	CC(CO[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C(C)C(O)CC53O)C2(O[Si](C)(C)C)C14C	2905.3	Semi standard non polar	33892256
Cinncassiol D3,2TMS,isomer #5	CC(CO)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(O)CC53O)C2(O[Si](C)(C)C)C14C	2940.3	Semi standard non polar	33892256
Cinncassiol D3,2TMS,isomer #6	CC(CO)C1CC2C3(C)CC4(O)OC(C5C(C)C(O[Si](C)(C)C)CC53O)C2(O[Si](C)(C)C)C14C	2882.7	Semi standard non polar	33892256
Cinncassiol D3,2TMS,isomer #7	CC(CO)C1CC2C3(C)CC4(O)OC(C5C(C)C(O)CC53O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C	2865.0	Semi standard non polar	33892256
Cinncassiol D3,2TMS,isomer #8	CC(CO)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(O[Si](C)(C)C)CC53O)C2(O)C14C	2864.8	Semi standard non polar	33892256
Cinncassiol D3,2TMS,isomer #9	CC(CO)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(O)CC53O[Si](C)(C)C)C2(O)C14C	2847.0	Semi standard non polar	33892256
Cinncassiol D3,3TMS,isomer #1	CC(CO[Si](C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(O[Si](C)(C)C)CC53O)C2(O)C14C	2793.2	Semi standard non polar	33892256
Cinncassiol D3,3TMS,isomer #10	CC(CO)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(O[Si](C)(C)C)CC53O[Si](C)(C)C)C2(O)C14C	2785.9	Semi standard non polar	33892256
Cinncassiol D3,3TMS,isomer #2	CC(CO[Si](C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(O)CC53O[Si](C)(C)C)C2(O)C14C	2780.9	Semi standard non polar	33892256
Cinncassiol D3,3TMS,isomer #3	CC(CO[Si](C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(O)CC53O)C2(O[Si](C)(C)C)C14C	2863.3	Semi standard non polar	33892256
Cinncassiol D3,3TMS,isomer #4	CC(CO[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C(C)C(O[Si](C)(C)C)CC53O[Si](C)(C)C)C2(O)C14C	2750.2	Semi standard non polar	33892256
Cinncassiol D3,3TMS,isomer #5	CC(CO[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C(C)C(O[Si](C)(C)C)CC53O)C2(O[Si](C)(C)C)C14C	2807.0	Semi standard non polar	33892256
Cinncassiol D3,3TMS,isomer #6	CC(CO[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C(C)C(O)CC53O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C	2796.0	Semi standard non polar	33892256
Cinncassiol D3,3TMS,isomer #7	CC(CO)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(O[Si](C)(C)C)CC53O)C2(O[Si](C)(C)C)C14C	2859.0	Semi standard non polar	33892256
Cinncassiol D3,3TMS,isomer #8	CC(CO)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(O)CC53O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C	2850.3	Semi standard non polar	33892256
Cinncassiol D3,3TMS,isomer #9	CC(CO)C1CC2C3(C)CC4(O)OC(C5C(C)C(O[Si](C)(C)C)CC53O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C	2806.1	Semi standard non polar	33892256
Cinncassiol D3,4TMS,isomer #1	CC(CO[Si](C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(O[Si](C)(C)C)CC53O[Si](C)(C)C)C2(O)C14C	2732.5	Semi standard non polar	33892256
Cinncassiol D3,4TMS,isomer #2	CC(CO[Si](C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(O[Si](C)(C)C)CC53O)C2(O[Si](C)(C)C)C14C	2781.8	Semi standard non polar	33892256
Cinncassiol D3,4TMS,isomer #3	CC(CO[Si](C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(O)CC53O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C	2786.7	Semi standard non polar	33892256
Cinncassiol D3,4TMS,isomer #4	CC(CO[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C(C)C(O[Si](C)(C)C)CC53O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C	2756.2	Semi standard non polar	33892256
Cinncassiol D3,4TMS,isomer #5	CC(CO)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(O[Si](C)(C)C)CC53O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C	2808.5	Semi standard non polar	33892256
Cinncassiol D3,5TMS,isomer #1	CC(CO[Si](C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(O[Si](C)(C)C)CC53O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C	2744.3	Semi standard non polar	33892256
Cinncassiol D3,1TBDMS,isomer #1	CC(CO[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O)OC(C5C(C)C(O)CC53O)C2(O)C14C	3160.7	Semi standard non polar	33892256
Cinncassiol D3,1TBDMS,isomer #2	CC(CO)C1CC2C3(C)CC4(O)OC(C5C(C)C(O)CC53O)C2(O[Si](C)(C)C(C)(C)C)C14C	3203.8	Semi standard non polar	33892256
Cinncassiol D3,1TBDMS,isomer #3	CC(CO)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(O)CC53O)C2(O)C14C	3206.4	Semi standard non polar	33892256
Cinncassiol D3,1TBDMS,isomer #4	CC(CO)C1CC2C3(C)CC4(O)OC(C5C(C)C(O)CC53O[Si](C)(C)C(C)(C)C)C2(O)C14C	3092.1	Semi standard non polar	33892256
Cinncassiol D3,1TBDMS,isomer #5	CC(CO)C1CC2C3(C)CC4(O)OC(C5C(C)C(O[Si](C)(C)C(C)(C)C)CC53O)C2(O)C14C	3123.3	Semi standard non polar	33892256
Cinncassiol D3,2TBDMS,isomer #1	CC(CO[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(O)CC53O)C2(O)C14C	3414.7	Semi standard non polar	33892256
Cinncassiol D3,2TBDMS,isomer #10	CC(CO)C1CC2C3(C)CC4(O)OC(C5C(C)C(O[Si](C)(C)C(C)(C)C)CC53O[Si](C)(C)C(C)(C)C)C2(O)C14C	3273.2	Semi standard non polar	33892256
Cinncassiol D3,2TBDMS,isomer #2	CC(CO[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O)OC(C5C(C)C(O[Si](C)(C)C(C)(C)C)CC53O)C2(O)C14C	3327.8	Semi standard non polar	33892256
Cinncassiol D3,2TBDMS,isomer #3	CC(CO[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O)OC(C5C(C)C(O)CC53O[Si](C)(C)C(C)(C)C)C2(O)C14C	3286.5	Semi standard non polar	33892256
Cinncassiol D3,2TBDMS,isomer #4	CC(CO[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O)OC(C5C(C)C(O)CC53O)C2(O[Si](C)(C)C(C)(C)C)C14C	3418.6	Semi standard non polar	33892256
Cinncassiol D3,2TBDMS,isomer #5	CC(CO)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(O)CC53O)C2(O[Si](C)(C)C(C)(C)C)C14C	3462.8	Semi standard non polar	33892256
Cinncassiol D3,2TBDMS,isomer #6	CC(CO)C1CC2C3(C)CC4(O)OC(C5C(C)C(O[Si](C)(C)C(C)(C)C)CC53O)C2(O[Si](C)(C)C(C)(C)C)C14C	3381.3	Semi standard non polar	33892256
Cinncassiol D3,2TBDMS,isomer #7	CC(CO)C1CC2C3(C)CC4(O)OC(C5C(C)C(O)CC53O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C14C	3354.4	Semi standard non polar	33892256
Cinncassiol D3,2TBDMS,isomer #8	CC(CO)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(O[Si](C)(C)C(C)(C)C)CC53O)C2(O)C14C	3369.8	Semi standard non polar	33892256
Cinncassiol D3,2TBDMS,isomer #9	CC(CO)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(O)CC53O[Si](C)(C)C(C)(C)C)C2(O)C14C	3342.7	Semi standard non polar	33892256
Cinncassiol D3,3TBDMS,isomer #1	CC(CO[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(O[Si](C)(C)C(C)(C)C)CC53O)C2(O)C14C	3532.0	Semi standard non polar	33892256
Cinncassiol D3,3TBDMS,isomer #10	CC(CO)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(O[Si](C)(C)C(C)(C)C)CC53O[Si](C)(C)C(C)(C)C)C2(O)C14C	3509.0	Semi standard non polar	33892256
Cinncassiol D3,3TBDMS,isomer #2	CC(CO[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(O)CC53O[Si](C)(C)C(C)(C)C)C2(O)C14C	3505.8	Semi standard non polar	33892256
Cinncassiol D3,3TBDMS,isomer #3	CC(CO[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(O)CC53O)C2(O[Si](C)(C)C(C)(C)C)C14C	3621.6	Semi standard non polar	33892256
Cinncassiol D3,3TBDMS,isomer #4	CC(CO[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O)OC(C5C(C)C(O[Si](C)(C)C(C)(C)C)CC53O[Si](C)(C)C(C)(C)C)C2(O)C14C	3448.6	Semi standard non polar	33892256
Cinncassiol D3,3TBDMS,isomer #5	CC(CO[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O)OC(C5C(C)C(O[Si](C)(C)C(C)(C)C)CC53O)C2(O[Si](C)(C)C(C)(C)C)C14C	3539.4	Semi standard non polar	33892256
Cinncassiol D3,3TBDMS,isomer #6	CC(CO[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O)OC(C5C(C)C(O)CC53O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C14C	3519.9	Semi standard non polar	33892256
Cinncassiol D3,3TBDMS,isomer #7	CC(CO)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(O[Si](C)(C)C(C)(C)C)CC53O)C2(O[Si](C)(C)C(C)(C)C)C14C	3608.7	Semi standard non polar	33892256
Cinncassiol D3,3TBDMS,isomer #8	CC(CO)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(O)CC53O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C14C	3583.2	Semi standard non polar	33892256
Cinncassiol D3,3TBDMS,isomer #9	CC(CO)C1CC2C3(C)CC4(O)OC(C5C(C)C(O[Si](C)(C)C(C)(C)C)CC53O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C14C	3522.1	Semi standard non polar	33892256
Cinncassiol D3,4TBDMS,isomer #1	CC(CO[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(O[Si](C)(C)C(C)(C)C)CC53O[Si](C)(C)C(C)(C)C)C2(O)C14C	3661.5	Semi standard non polar	33892256
Cinncassiol D3,4TBDMS,isomer #2	CC(CO[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(O[Si](C)(C)C(C)(C)C)CC53O)C2(O[Si](C)(C)C(C)(C)C)C14C	3732.9	Semi standard non polar	33892256
Cinncassiol D3,4TBDMS,isomer #3	CC(CO[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(O)CC53O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C14C	3711.1	Semi standard non polar	33892256
Cinncassiol D3,4TBDMS,isomer #4	CC(CO[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O)OC(C5C(C)C(O[Si](C)(C)C(C)(C)C)CC53O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C14C	3692.1	Semi standard non polar	33892256
Cinncassiol D3,4TBDMS,isomer #5	CC(CO)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(O[Si](C)(C)C(C)(C)C)CC53O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C14C	3745.0	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 D3 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0j4i-9726000000-3a26df838eb6d7c76d0d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol D3 GC-MS (4 TMS) - 70eV, Positive	splash10-0a4l-4290053000-b74a944f4b286ccd110d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol D3 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 D3 10V, Positive-QTOF	splash10-0ue9-0009000000-39ddadbdbf8f286ae8e5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol D3 20V, Positive-QTOF	splash10-0f89-1029000000-a6cf2d734d02bac79d5c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol D3 40V, Positive-QTOF	splash10-001l-8069000000-0ac5d0a56396d06afc12	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol D3 10V, Negative-QTOF	splash10-014i-0009000000-0bdab69ecb82d2e13b8a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol D3 20V, Negative-QTOF	splash10-014j-0009000000-e7b60e58e63cb81b298d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol D3 40V, Negative-QTOF	splash10-0v4l-4079000000-8b9a0baccec3e50f504d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol D3 10V, Positive-QTOF	splash10-0gc0-0009000000-5a19922f749a37a4dc08	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol D3 20V, Positive-QTOF	splash10-014i-0009000000-66e3d8753912430bc24e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol D3 40V, Positive-QTOF	splash10-0aou-9004000000-5f57cdf435d0eec83f57	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol D3 10V, Negative-QTOF	splash10-014i-0009000000-55d6f3052129555ef6bc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol D3 20V, Negative-QTOF	splash10-014i-0009000000-fd0dfee3b60594459deb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol D3 40V, Negative-QTOF	splash10-00kb-1089000000-0abaca4800a7c90b47d4	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

FDB015808

KNApSAcK ID

Not Available

Chemspider ID

35014276

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75144799

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1857561

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 D3 (HMDB0036854)

MOL for HMDB0036854 (Cinncassiol D3)

3D MOL for HMDB0036854 (Cinncassiol D3)

3D SDF for HMDB0036854 (Cinncassiol D3)

3D-SDF for HMDB0036854 (Cinncassiol D3)

PDB for HMDB0036854 (Cinncassiol D3)

3D PDB for HMDB0036854 (Cinncassiol D3)

SMILES for HMDB0036854 (Cinncassiol D3)

INCHI for HMDB0036854 (Cinncassiol D3)

Structure for HMDB0036854 (Cinncassiol D3)

3D Structure for HMDB0036854 (Cinncassiol D3)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra