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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:06:48 UTC

Update Date

2022-03-07 02:54:23 UTC

HMDB ID

HMDB0035166

Secondary Accession Numbers

HMDB35166

Metabolite Identification

Common Name

Cinncassiol C

Description

Cinncassiol C 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 C.

Structure

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


  Mrv0541 05061308162D          

 27 30  0  0  0  0            999 V2000
    0.2003    0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0906    0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577    2.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847   -0.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    1.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    1.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    1.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2692   -0.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3248    1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442   -0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6726    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191    0.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669   -0.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007    1.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8959   -0.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4721    1.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802    0.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906    0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9407   -1.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    2.6580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5060   -0.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730   -1.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173    2.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1162    0.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318   -0.1886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  5  1  0  0  0  0
 11  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  2  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 16  3  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17  4  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18  6  1  0  0  0  0
 18 16  1  0  0  0  0
 19  9  1  0  0  0  0
 19 17  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21  8  1  0  0  0  0
 22 13  2  0  0  0  0
 23 14  1  0  0  0  0
 24 15  2  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27 19  1  0  0  0  0
 27 20  1  0  0  0  0
M  END

HMDB0035166
     RDKit          3D
Cinncassiol C
 55 58  0  0  0  0  0  0  0  0999 V2000
    4.0345    1.0693   -1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947    0.0065   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082   -1.2793   -0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7077   -1.0971   -0.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424   -0.2342   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155   -1.4636   -0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115   -2.0597   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799   -3.0587   -1.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492   -1.5898    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407   -2.8145    1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366   -0.8247    1.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660    0.5885    1.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090    1.2236    2.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502    1.2774    1.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829    0.7340   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713    0.8481   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684    0.9253   -2.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    0.8498    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488    2.2045    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2298    1.5430   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643    1.7729   -2.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6107    1.0083   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3203    1.4927    0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7223   -0.4739   -0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3772   -1.1704   -0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024   -0.6755    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.6019    1.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2864    1.2671   -2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108    1.9971   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9628    0.6741   -1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    0.2927    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402   -2.0847    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646   -1.5545   -1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895   -0.7067    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264   -2.0981   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850   -3.4764    1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651   -3.3856    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7924   -2.6104    2.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814   -0.8477    2.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -1.3023    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572    2.0773    2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1253    2.8332    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256    2.1124    0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    2.7036   -0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2723    2.5797   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6355    1.6525   -2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1549    1.4760   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9585    0.6953    0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0276    2.3338    0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6159    1.9321    1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652   -0.7597   -1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2421   -0.9082    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773   -2.2536   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -0.8603   -1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810    0.0210    1.9846 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  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 18  5  1  0
 26  9  1  0
 18 12  1  0
 26 15  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
  6 35  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 27 55  1  0
M  END


  Mrv0541 05061308162D          

 27 30  0  0  0  0            999 V2000
    0.2003    0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0906    0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577    2.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847   -0.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    1.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    1.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    1.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2692   -0.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3248    1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442   -0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6726    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191    0.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669   -0.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007    1.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8959   -0.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4721    1.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802    0.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906    0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9407   -1.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    2.6580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5060   -0.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730   -1.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173    2.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1162    0.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318   -0.1886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  5  1  0  0  0  0
 11  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  2  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 16  3  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17  4  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18  6  1  0  0  0  0
 18 16  1  0  0  0  0
 19  9  1  0  0  0  0
 19 17  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21  8  1  0  0  0  0
 22 13  2  0  0  0  0
 23 14  1  0  0  0  0
 24 15  2  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27 19  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035166

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O7/c1-10-5-6-18(25)16(3)9-19(26)17(4,12(7-13(16)22)11(2)8-21)15(24)20(18,27-19)14(10)23/h7,10-11,14,21,23,25-26H,5-6,8-9H2,1-4H3

> <INCHI_KEY>
BKRBOORGXGTRIL-UHFFFAOYSA-N

> <FORMULA>
C20H28O7

> <MOLECULAR_WEIGHT>
380.4321

> <EXACT_MASS>
380.18350325

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.94037430762735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6,9-trihydroxy-11-(1-hydroxypropan-2-yl)-1,5,10-trimethyl-8-oxatetracyclo[7.4.1.1⁷,¹⁰.0²,⁷]pentadec-11-ene-13,15-dione

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
0.8536123543333325

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.825077620387013

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.346356546843046

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6074179756190712

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
95.52939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,9-trihydroxy-11-(1-hydroxypropan-2-yl)-1,5,10-trimethyl-8-oxatetracyclo[7.4.1.1⁷,¹⁰.0²,⁷]pentadec-11-ene-13,15-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035166
     RDKit          3D
Cinncassiol C
 55 58  0  0  0  0  0  0  0  0999 V2000
    4.0345    1.0693   -1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947    0.0065   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082   -1.2793   -0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7077   -1.0971   -0.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424   -0.2342   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155   -1.4636   -0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115   -2.0597   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799   -3.0587   -1.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492   -1.5898    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407   -2.8145    1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366   -0.8247    1.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660    0.5885    1.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090    1.2236    2.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502    1.2774    1.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829    0.7340   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713    0.8481   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684    0.9253   -2.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    0.8498    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488    2.2045    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2298    1.5430   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643    1.7729   -2.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6107    1.0083   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3203    1.4927    0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7223   -0.4739   -0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3772   -1.1704   -0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024   -0.6755    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.6019    1.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2864    1.2671   -2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108    1.9971   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9628    0.6741   -1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    0.2927    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402   -2.0847    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646   -1.5545   -1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895   -0.7067    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264   -2.0981   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850   -3.4764    1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651   -3.3856    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7924   -2.6104    2.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814   -0.8477    2.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -1.3023    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572    2.0773    2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1253    2.8332    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256    2.1124    0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    2.7036   -0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2723    2.5797   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6355    1.6525   -2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1549    1.4760   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9585    0.6953    0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0276    2.3338    0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6159    1.9321    1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652   -0.7597   -1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2421   -0.9082    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773   -2.2536   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -0.8603   -1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810    0.0210    1.9846 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  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 18  5  1  0
 26  9  1  0
 18 12  1  0
 26 15  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
  6 35  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 27 55  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.374   0.593   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.369   0.527   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.081   4.797   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.998  -1.452   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.969   2.735   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.330   3.431   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.043   2.354   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.836  -1.643   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.206   2.271   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.784   1.198   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.976  -0.115   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.722   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.877   3.520   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.022   0.274   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.725  -0.837   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.161   3.373   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.272  -0.100   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.615   2.615   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.310   0.734   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.462   0.824   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.089  -2.529   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.403   4.962   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.811  -1.246   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.363  -2.328   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.699   4.147   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.684   1.418   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.913  -0.352   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   16                                                            
CONECT    4   17                                                            
CONECT    5    6   10                                                       
CONECT    6    5   18                                                       
CONECT    7   12   13                                                       
CONECT    8   11   21                                                       
CONECT    9   16   19                                                       
CONECT   10    1    5   14                                                  
CONECT   11    2    8   12                                                  
CONECT   12    7   11   17                                                  
CONECT   13    7   16   22                                                  
CONECT   14   10   20   23                                                  
CONECT   15   17   20   24                                                  
CONECT   16    3    9   13   18                                             
CONECT   17    4   12   15   19                                             
CONECT   18    6   16   20   25                                             
CONECT   19    9   17   26   27                                             
CONECT   20   14   15   18   27                                             
CONECT   21    8                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   15                                                            
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0035166
HETATM    1  C1  UNL     1       4.035   1.069  -1.291  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.595   0.007  -0.306  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.308  -1.279  -0.674  1.00  0.00           C  
HETATM    4  O1  UNL     1       5.708  -1.097  -0.581  1.00  0.00           O  
HETATM    5  C4  UNL     1       2.142  -0.234  -0.272  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.715  -1.464  -0.613  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.412  -2.060  -0.332  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.080  -3.059  -1.043  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.549  -1.590   0.716  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.141  -2.815   1.350  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.237  -0.825   1.799  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.466   0.589   1.417  1.00  0.00           C  
HETATM   13  O3  UNL     1       1.109   1.224   2.475  1.00  0.00           O  
HETATM   14  O4  UNL     1      -0.750   1.277   1.185  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.183   0.734  -0.039  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.071   0.848  -0.832  1.00  0.00           C  
HETATM   17  O5  UNL     1       0.168   0.925  -2.033  1.00  0.00           O  
HETATM   18  C13 UNL     1       1.216   0.850   0.153  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.849   2.205   0.249  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.230   1.543  -0.701  1.00  0.00           C  
HETATM   21  O6  UNL     1      -1.864   1.773  -2.048  1.00  0.00           O  
HETATM   22  C16 UNL     1      -3.611   1.008  -0.695  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.320   1.493   0.546  1.00  0.00           C  
HETATM   24  C18 UNL     1      -3.722  -0.474  -0.901  1.00  0.00           C  
HETATM   25  C19 UNL     1      -2.377  -1.170  -0.960  1.00  0.00           C  
HETATM   26  C20 UNL     1      -1.602  -0.675   0.238  1.00  0.00           C  
HETATM   27  O7  UNL     1      -2.556  -0.602   1.287  1.00  0.00           O  
HETATM   28  H1  UNL     1       3.286   1.267  -2.072  1.00  0.00           H  
HETATM   29  H2  UNL     1       4.311   1.997  -0.800  1.00  0.00           H  
HETATM   30  H3  UNL     1       4.963   0.674  -1.823  1.00  0.00           H  
HETATM   31  H4  UNL     1       3.999   0.293   0.701  1.00  0.00           H  
HETATM   32  H5  UNL     1       4.040  -2.085   0.011  1.00  0.00           H  
HETATM   33  H6  UNL     1       4.165  -1.555  -1.755  1.00  0.00           H  
HETATM   34  H7  UNL     1       5.890  -0.707   0.310  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.426  -2.098  -1.169  1.00  0.00           H  
HETATM   36  H9  UNL     1      -0.285  -3.476   1.645  1.00  0.00           H  
HETATM   37  H10 UNL     1      -1.665  -3.386   0.534  1.00  0.00           H  
HETATM   38  H11 UNL     1      -1.792  -2.610   2.208  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.381  -0.848   2.699  1.00  0.00           H  
HETATM   40  H13 UNL     1       1.221  -1.302   1.963  1.00  0.00           H  
HETATM   41  H14 UNL     1       0.657   2.077   2.677  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.125   2.833   0.844  1.00  0.00           H  
HETATM   43  H16 UNL     1       2.726   2.112   0.914  1.00  0.00           H  
HETATM   44  H17 UNL     1       2.051   2.704  -0.693  1.00  0.00           H  
HETATM   45  H18 UNL     1      -2.272   2.580  -0.254  1.00  0.00           H  
HETATM   46  H19 UNL     1      -2.635   1.652  -2.657  1.00  0.00           H  
HETATM   47  H20 UNL     1      -4.155   1.476  -1.570  1.00  0.00           H  
HETATM   48  H21 UNL     1      -4.958   0.695   0.977  1.00  0.00           H  
HETATM   49  H22 UNL     1      -5.028   2.334   0.312  1.00  0.00           H  
HETATM   50  H23 UNL     1      -3.616   1.932   1.297  1.00  0.00           H  
HETATM   51  H24 UNL     1      -4.365  -0.760  -1.759  1.00  0.00           H  
HETATM   52  H25 UNL     1      -4.242  -0.908   0.003  1.00  0.00           H  
HETATM   53  H26 UNL     1      -2.577  -2.254  -0.904  1.00  0.00           H  
HETATM   54  H27 UNL     1      -1.911  -0.860  -1.924  1.00  0.00           H  
HETATM   55  H28 UNL     1      -2.181   0.021   1.985  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    5   31
CONECT    3    4   32   33
CONECT    4   34
CONECT    5    6    6   18
CONECT    6    7   35
CONECT    7    8    8    9
CONECT    9   10   11   26
CONECT   10   36   37   38
CONECT   11   12   39   40
CONECT   12   13   14   18
CONECT   13   41
CONECT   14   15
CONECT   15   16   20   26
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   42   43   44
CONECT   20   21   22   45
CONECT   21   46
CONECT   22   23   24   47
CONECT   23   48   49   50
CONECT   24   25   51   52
CONECT   25   26   53   54
CONECT   26   27
CONECT   27   55
END

HMDB0035166
     RDKit          3D
Cinncassiol C
 55 58  0  0  0  0  0  0  0  0999 V2000
    4.0345    1.0693   -1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947    0.0065   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082   -1.2793   -0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7077   -1.0971   -0.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424   -0.2342   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155   -1.4636   -0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115   -2.0597   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799   -3.0587   -1.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492   -1.5898    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407   -2.8145    1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366   -0.8247    1.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660    0.5885    1.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090    1.2236    2.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502    1.2774    1.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829    0.7340   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713    0.8481   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684    0.9253   -2.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    0.8498    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488    2.2045    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2298    1.5430   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643    1.7729   -2.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6107    1.0083   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3203    1.4927    0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7223   -0.4739   -0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3772   -1.1704   -0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024   -0.6755    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.6019    1.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2864    1.2671   -2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108    1.9971   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9628    0.6741   -1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    0.2927    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402   -2.0847    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646   -1.5545   -1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895   -0.7067    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264   -2.0981   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850   -3.4764    1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651   -3.3856    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7924   -2.6104    2.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814   -0.8477    2.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -1.3023    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572    2.0773    2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1253    2.8332    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256    2.1124    0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    2.7036   -0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2723    2.5797   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6355    1.6525   -2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1549    1.4760   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9585    0.6953    0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0276    2.3338    0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6159    1.9321    1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652   -0.7597   -1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2421   -0.9082    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773   -2.2536   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -0.8603   -1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810    0.0210    1.9846 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  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 18  5  1  0
 26  9  1  0
 18 12  1  0
 26 15  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
  6 35  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 27 55  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-b-Glucosylcellotriose	HMDB
3-Β-glucosylcellotriose	HMDB
4-b-Laminaribiosylcellobiose	HMDB

Chemical Formula

C₂₀H₂₈O₇

Average Molecular Weight

380.4321

Monoisotopic Molecular Weight

380.18350325

IUPAC Name

2,6,9-trihydroxy-11-(1-hydroxypropan-2-yl)-1,5,10-trimethyl-8-oxatetracyclo[7.4.1.1⁷,¹⁰.0²,⁷]pentadec-11-ene-13,15-dione

Traditional Name

2,6,9-trihydroxy-11-(1-hydroxypropan-2-yl)-1,5,10-trimethyl-8-oxatetracyclo[7.4.1.1⁷,¹⁰.0²,⁷]pentadec-11-ene-13,15-dione

CAS Registry Number

73613-35-1

SMILES

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

InChI Identifier

InChI=1S/C20H28O7/c1-10-5-6-18(25)16(3)9-19(26)17(4,12(7-13(16)22)11(2)8-21)15(24)20(18,27-19)14(10)23/h7,10-11,14,21,23,25-26H,5-6,8-9H2,1-4H3

InChI Key

BKRBOORGXGTRIL-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
Tetrahydrofuran
Tertiary alcohol
Hemiacetal
Ketone
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035166)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035166)

Source

Endogenous

Endogenous (HMDB: HMDB0035166)

Plant

Plant (HMDB: HMDB0035166)

Animal

Animal (HMDB: HMDB0035166)

Exogenous

Food

Food (HMDB: HMDB0035166)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035166)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035166)

Cellular process

Cell signaling (HMDB: HMDB0035166)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035166)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035166)

Nutrient

Nutrient (HMDB: HMDB0035166)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035166)

Emulsifier (HMDB: HMDB0035166)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	204 - 207 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	8.51 g/L	ALOGPS
logP	0.45	ALOGPS
logP	0.85	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	11.35	ChemAxon
pKa (Strongest Basic)	-1.6	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	2	ChemAxon
Refractivity	95.53 m³·mol⁻¹	ChemAxon
Polarizability	38.94 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]+	186.374	31661259
DarkChem	[M-H]-	181.051	31661259
DeepCCS	[M-2H]-	226.911	30932474
DeepCCS	[M+Na]+	202.138	30932474
AllCCS	[M+H]+	187.6	32859911
AllCCS	[M+H-H2O]+	185.0	32859911
AllCCS	[M+NH4]+	190.0	32859911
AllCCS	[M+Na]+	190.6	32859911
AllCCS	[M-H]-	194.0	32859911
AllCCS	[M+Na-2H]-	194.3	32859911
AllCCS	[M+HCOO]-	194.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cinncassiol C	CC(CO)C1=CC(=O)C2(C)CC3(O)OC4(C(O)C(C)CCC24O)C(=O)C13C	3859.1	Standard polar	33892256
Cinncassiol C	CC(CO)C1=CC(=O)C2(C)CC3(O)OC4(C(O)C(C)CCC24O)C(=O)C13C	2744.2	Standard non polar	33892256
Cinncassiol C	CC(CO)C1=CC(=O)C2(C)CC3(O)OC4(C(O)C(C)CCC24O)C(=O)C13C	2926.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cinncassiol C,1TMS,isomer #1	CC(CO[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O	2983.1	Semi standard non polar	33892256
Cinncassiol C,1TMS,isomer #2	CC(CO)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O	3028.5	Semi standard non polar	33892256
Cinncassiol C,1TMS,isomer #3	CC(CO)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O	2996.3	Semi standard non polar	33892256
Cinncassiol C,1TMS,isomer #4	CC(CO)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C	2976.3	Semi standard non polar	33892256
Cinncassiol C,2TMS,isomer #1	CC(CO[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O	2974.3	Semi standard non polar	33892256
Cinncassiol C,2TMS,isomer #2	CC(CO[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O	2944.8	Semi standard non polar	33892256
Cinncassiol C,2TMS,isomer #3	CC(CO[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C	2936.9	Semi standard non polar	33892256
Cinncassiol C,2TMS,isomer #4	CC(CO)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O	2983.2	Semi standard non polar	33892256
Cinncassiol C,2TMS,isomer #5	CC(CO)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C	2971.7	Semi standard non polar	33892256
Cinncassiol C,2TMS,isomer #6	CC(CO)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O[Si](C)(C)C	2959.8	Semi standard non polar	33892256
Cinncassiol C,3TMS,isomer #1	CC(CO[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O	2921.9	Semi standard non polar	33892256
Cinncassiol C,3TMS,isomer #2	CC(CO[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C	2918.8	Semi standard non polar	33892256
Cinncassiol C,3TMS,isomer #3	CC(CO[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O[Si](C)(C)C	2909.2	Semi standard non polar	33892256
Cinncassiol C,3TMS,isomer #4	CC(CO)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O[Si](C)(C)C	2941.5	Semi standard non polar	33892256
Cinncassiol C,4TMS,isomer #1	CC(CO[Si](C)(C)C)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C)OC4(C(=O)C13C)C(O[Si](C)(C)C)C(C)CCC24O[Si](C)(C)C	2896.9	Semi standard non polar	33892256
Cinncassiol C,1TBDMS,isomer #1	CC(CO[Si](C)(C)C(C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O	3241.7	Semi standard non polar	33892256
Cinncassiol C,1TBDMS,isomer #2	CC(CO)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C(C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O	3278.2	Semi standard non polar	33892256
Cinncassiol C,1TBDMS,isomer #3	CC(CO)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C(C)(C)C)C(C)CCC24O	3218.1	Semi standard non polar	33892256
Cinncassiol C,1TBDMS,isomer #4	CC(CO)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C(C)(C)C	3198.5	Semi standard non polar	33892256
Cinncassiol C,2TBDMS,isomer #1	CC(CO[Si](C)(C)C(C)(C)C)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C(C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O	3478.7	Semi standard non polar	33892256
Cinncassiol C,2TBDMS,isomer #2	CC(CO[Si](C)(C)C(C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C(C)(C)C)C(C)CCC24O	3431.7	Semi standard non polar	33892256
Cinncassiol C,2TBDMS,isomer #3	CC(CO[Si](C)(C)C(C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C(C)(C)C	3410.2	Semi standard non polar	33892256
Cinncassiol C,2TBDMS,isomer #4	CC(CO)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C(C)(C)C)OC4(C(=O)C13C)C(O[Si](C)(C)C(C)(C)C)C(C)CCC24O	3447.8	Semi standard non polar	33892256
Cinncassiol C,2TBDMS,isomer #5	CC(CO)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C(C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C(C)(C)C	3416.8	Semi standard non polar	33892256
Cinncassiol C,2TBDMS,isomer #6	CC(CO)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C(C)(C)C)C(C)CCC24O[Si](C)(C)C(C)(C)C	3399.5	Semi standard non polar	33892256
Cinncassiol C,3TBDMS,isomer #1	CC(CO[Si](C)(C)C(C)(C)C)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C(C)(C)C)OC4(C(=O)C13C)C(O[Si](C)(C)C(C)(C)C)C(C)CCC24O	3638.9	Semi standard non polar	33892256
Cinncassiol C,3TBDMS,isomer #2	CC(CO[Si](C)(C)C(C)(C)C)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C(C)(C)C)OC4(C(=O)C13C)C(O)C(C)CCC24O[Si](C)(C)C(C)(C)C	3609.1	Semi standard non polar	33892256
Cinncassiol C,3TBDMS,isomer #3	CC(CO[Si](C)(C)C(C)(C)C)C1=CC(=O)C2(C)CC3(O)OC4(C(=O)C13C)C(O[Si](C)(C)C(C)(C)C)C(C)CCC24O[Si](C)(C)C(C)(C)C	3598.7	Semi standard non polar	33892256
Cinncassiol C,3TBDMS,isomer #4	CC(CO)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C(C)(C)C)OC4(C(=O)C13C)C(O[Si](C)(C)C(C)(C)C)C(C)CCC24O[Si](C)(C)C(C)(C)C	3607.7	Semi standard non polar	33892256
Cinncassiol C,4TBDMS,isomer #1	CC(CO[Si](C)(C)C(C)(C)C)C1=CC(=O)C2(C)CC3(O[Si](C)(C)C(C)(C)C)OC4(C(=O)C13C)C(O[Si](C)(C)C(C)(C)C)C(C)CCC24O[Si](C)(C)C(C)(C)C	3793.5	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 C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bt9-9107000000-785f1033f359f4d6840e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol C GC-MS (4 TMS) - 70eV, Positive	splash10-0pdi-8900057000-05dfd46fe8efcf0f95ee	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol C 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 C 10V, Positive-QTOF	splash10-03e9-0009000000-e55afe703c9de3b729d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol C 20V, Positive-QTOF	splash10-03dj-1009000000-fdaf881436d9dab0ccc0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol C 40V, Positive-QTOF	splash10-0002-8029000000-696582f92615021a83cc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol C 10V, Negative-QTOF	splash10-004i-0009000000-b41982c54fa103644fca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol C 20V, Negative-QTOF	splash10-01ta-0009000000-92ae1faf8b35cfb8e62d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol C 40V, Negative-QTOF	splash10-053u-9038000000-d43dabc5ce55146e6f28	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol C 10V, Positive-QTOF	splash10-001i-0009000000-ec687a3506bb4e3447c3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol C 20V, Positive-QTOF	splash10-001i-0009000000-864447ad54827cef7f52	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol C 40V, Positive-QTOF	splash10-0005-9011000000-3c3325b577f2259b27b5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol C 10V, Negative-QTOF	splash10-004i-0009000000-17582a24fc7e02b1f2cf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol C 20V, Negative-QTOF	splash10-004j-0009000000-c43a5aa4c3e3d7fabc17	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol C 40V, Negative-QTOF	splash10-004j-1119000000-cecd0c316a505c06aa3b	2021-09-24	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

FDB013805

KNApSAcK ID

C00055040

Chemspider ID

35013861

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14841537

PDB ID

Not Available

ChEBI ID

141539

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 C (HMDB0035166)

MOL for HMDB0035166 (Cinncassiol C)

3D MOL for HMDB0035166 (Cinncassiol C)

3D SDF for HMDB0035166 (Cinncassiol C)

3D-SDF for HMDB0035166 (Cinncassiol C)

PDB for HMDB0035166 (Cinncassiol C)

3D PDB for HMDB0035166 (Cinncassiol C)

SMILES for HMDB0035166 (Cinncassiol C)

INCHI for HMDB0035166 (Cinncassiol C)

Structure for HMDB0035166 (Cinncassiol C)

3D Structure for HMDB0035166 (Cinncassiol C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra