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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:06:39 UTC

Update Date

2022-03-07 02:54:23 UTC

HMDB ID

HMDB0035164

Secondary Accession Numbers

HMDB35164

Metabolite Identification

Common Name

Cinncassiol A

Description

Cinncassiol A belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review a small amount of articles have been published on Cinncassiol A.

Structure

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


  Mrv0541 05061308162D          

 27 30  0  0  0  0            999 V2000
   -0.5747    1.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5654    0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059    0.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056    0.8728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572    1.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357    1.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2873    0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804   -0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3886   -0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392   -1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157    0.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4413    0.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771    1.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    0.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -0.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482   -0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071   -0.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651   -0.3937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481   -1.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1471   -1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7515   -1.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5915   -1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169   -1.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END

HMDB0035164
     RDKit          3D
Cinncassiol A
 57 60  0  0  0  0  0  0  0  0999 V2000
    1.5664    2.0537   -1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    0.7690   -0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379    0.1918    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664    0.5928    0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0079    1.9779    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -0.4566    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8231   -0.0231    0.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165   -1.1172    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128   -1.4216   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415   -2.2603   -1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456   -1.9567    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447   -3.3249   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001   -1.9846    1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283   -0.5737    2.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497   -0.2791    3.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347    0.4145    1.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9989    0.3267   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968    1.4643   -0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852    2.6558   -0.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734    1.3718   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730    2.7362    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706    0.3855    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702   -0.9874    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836   -0.9918   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905   -1.2745   -1.6082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787   -0.0553   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -0.2442   -2.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639    1.8846   -2.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201    2.9120   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927    2.3020   -2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636    0.5117    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0636    2.1365   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0919    2.1343    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726    2.7562    0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524   -0.6117   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297   -1.3790    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7788    0.1810    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996   -1.9143    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180   -0.9419    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151   -2.0563   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0850   -3.6401   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9606   -3.2343   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2904   -4.0776   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520   -2.6523    2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921   -2.4405    2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6656    1.5676   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1726    2.5936    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8391    1.1166   -1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9015    2.7284    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908    3.5500   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5110    2.8796    1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7773    0.2998    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265    0.8039    1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960   -1.4810    1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8185   -1.5717   -0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226   -1.7909   -1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971   -0.5548   -2.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 17 26  1  0
 26 27  1  0
 26  2  1  0
 26  9  1  0
 24 11  1  0
 24 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 25 56  1  0
 27 57  1  0
M  END


  Mrv0541 05061308162D          

 27 30  0  0  0  0            999 V2000
   -0.5747    1.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5654    0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059    0.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056    0.8728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572    1.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357    1.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2873    0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804   -0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3886   -0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392   -1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157    0.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4413    0.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771    1.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    0.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -0.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482   -0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071   -0.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651   -0.3937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481   -1.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1471   -1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7515   -1.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5915   -1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169   -1.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035164

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
WIFHAKQJYHVTQK-UHFFFAOYSA-N

> <FORMULA>
C20H30O7

> <MOLECULAR_WEIGHT>
382.448

> <EXACT_MASS>
382.199153314

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.35598614087184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,8,12-tetrahydroxy-4-(1-hydroxypropan-2-yl)-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.0¹,⁸.0²,⁶]pentadec-3-en-14-one

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-0.9168906383333324

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.992129708199734

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.88764406367865

> <JCHEM_PKA_STRONGEST_BASIC>
-1.667969900893468

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
95.05329999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,8,12-tetrahydroxy-4-(1-hydroxypropan-2-yl)-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.0¹,⁸.0²,⁶]pentadec-3-en-14-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035164
     RDKit          3D
Cinncassiol A
 57 60  0  0  0  0  0  0  0  0999 V2000
    1.5664    2.0537   -1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    0.7690   -0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379    0.1918    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664    0.5928    0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0079    1.9779    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -0.4566    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8231   -0.0231    0.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165   -1.1172    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128   -1.4216   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415   -2.2603   -1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456   -1.9567    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447   -3.3249   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001   -1.9846    1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283   -0.5737    2.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497   -0.2791    3.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347    0.4145    1.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9989    0.3267   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968    1.4643   -0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852    2.6558   -0.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734    1.3718   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730    2.7362    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706    0.3855    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702   -0.9874    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836   -0.9918   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905   -1.2745   -1.6082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787   -0.0553   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -0.2442   -2.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639    1.8846   -2.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201    2.9120   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927    2.3020   -2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636    0.5117    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0636    2.1365   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0919    2.1343    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726    2.7562    0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524   -0.6117   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297   -1.3790    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7788    0.1810    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996   -1.9143    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180   -0.9419    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151   -2.0563   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0850   -3.6401   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9606   -3.2343   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2904   -4.0776   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520   -2.6523    2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921   -2.4405    2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6656    1.5676   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1726    2.5936    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8391    1.1166   -1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9015    2.7284    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908    3.5500   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5110    2.8796    1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7773    0.2998    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265    0.8039    1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960   -1.4810    1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8185   -1.5717   -0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226   -1.7909   -1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971   -0.5548   -2.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 17 26  1  0
 26 27  1  0
 26  2  1  0
 26  9  1  0
 24 11  1  0
 24 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 25 56  1  0
 27 57  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.073   2.922   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.055   1.435   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.011   0.282   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.757   1.629   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       2.898  -0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.491   0.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.639   1.063   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.533   2.583   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.800   3.077   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.757   1.537   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.403   0.804   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.203  -0.598   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.725  -1.033   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.567  -2.323   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.069   0.731   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.424   1.463   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.184   1.876   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.149   0.716   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.509  -0.691   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.450  -1.632   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.693  -1.403   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.495  -0.735   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.836  -3.282   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.275  -2.216   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.403  -3.252   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.971  -2.331   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.325  -3.065   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    6   13                                             
CONECT    4    3                                                            
CONECT    5    6   26                                                       
CONECT    6    3    5    7   21                                             
CONECT    7    6    8   18                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    9   11   15                                                  
CONECT   11    2   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13    3   12   14   24                                             
CONECT   14   13                                                            
CONECT   15   10   16                                                       
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18    7   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21    6   20   22   24                                             
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24   13   21   23   25                                             
CONECT   25   24   26                                                       
CONECT   26    5   25   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0035164
HETATM    1  C1  UNL     1       1.566   2.054  -1.507  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.380   0.769  -0.804  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.238   0.192   0.027  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.566   0.593   0.503  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.008   1.978   0.217  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.579  -0.457   0.092  1.00  0.00           C  
HETATM    7  O1  UNL     1       5.823  -0.023   0.567  1.00  0.00           O  
HETATM    8  C7  UNL     1       1.616  -1.117   0.517  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.513  -1.422  -0.390  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.941  -2.260  -1.431  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.746  -1.957   0.244  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.045  -3.325  -0.317  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.700  -1.985   1.745  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.928  -0.574   2.199  1.00  0.00           C  
HETATM   15  O3  UNL     1      -1.350  -0.279   3.336  1.00  0.00           O  
HETATM   16  O4  UNL     1      -0.635   0.414   1.252  1.00  0.00           O  
HETATM   17  C13 UNL     1      -0.999   0.327  -0.107  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.797   1.464  -0.613  1.00  0.00           C  
HETATM   19  O5  UNL     1      -1.285   2.656  -0.059  1.00  0.00           O  
HETATM   20  C15 UNL     1      -3.273   1.372  -0.367  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.773   2.736   0.065  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.671   0.385   0.668  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.070  -0.987   0.469  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.784  -0.992  -0.237  1.00  0.00           C  
HETATM   25  O6  UNL     1      -1.990  -1.275  -1.608  1.00  0.00           O  
HETATM   26  C20 UNL     1       0.179  -0.055  -0.954  1.00  0.00           C  
HETATM   27  O7  UNL     1      -0.206  -0.244  -2.276  1.00  0.00           O  
HETATM   28  H1  UNL     1       2.264   1.885  -2.369  1.00  0.00           H  
HETATM   29  H2  UNL     1       1.820   2.912  -0.879  1.00  0.00           H  
HETATM   30  H3  UNL     1       0.593   2.302  -2.034  1.00  0.00           H  
HETATM   31  H4  UNL     1       3.564   0.512   1.641  1.00  0.00           H  
HETATM   32  H5  UNL     1       4.064   2.137  -0.876  1.00  0.00           H  
HETATM   33  H6  UNL     1       5.092   2.134   0.541  1.00  0.00           H  
HETATM   34  H7  UNL     1       3.473   2.756   0.782  1.00  0.00           H  
HETATM   35  H8  UNL     1       4.652  -0.612  -0.981  1.00  0.00           H  
HETATM   36  H9  UNL     1       4.330  -1.379   0.666  1.00  0.00           H  
HETATM   37  H10 UNL     1       5.779   0.181   1.539  1.00  0.00           H  
HETATM   38  H11 UNL     1       2.400  -1.914   0.399  1.00  0.00           H  
HETATM   39  H12 UNL     1       1.418  -0.942   1.567  1.00  0.00           H  
HETATM   40  H13 UNL     1       1.915  -2.056  -1.551  1.00  0.00           H  
HETATM   41  H14 UNL     1      -2.085  -3.640  -0.103  1.00  0.00           H  
HETATM   42  H15 UNL     1      -0.961  -3.234  -1.428  1.00  0.00           H  
HETATM   43  H16 UNL     1      -0.290  -4.078  -0.018  1.00  0.00           H  
HETATM   44  H17 UNL     1      -1.552  -2.652   2.071  1.00  0.00           H  
HETATM   45  H18 UNL     1       0.192  -2.440   2.174  1.00  0.00           H  
HETATM   46  H19 UNL     1      -1.666   1.568  -1.720  1.00  0.00           H  
HETATM   47  H20 UNL     1      -1.173   2.594   0.916  1.00  0.00           H  
HETATM   48  H21 UNL     1      -3.839   1.117  -1.310  1.00  0.00           H  
HETATM   49  H22 UNL     1      -4.902   2.728   0.040  1.00  0.00           H  
HETATM   50  H23 UNL     1      -3.391   3.550  -0.585  1.00  0.00           H  
HETATM   51  H24 UNL     1      -3.511   2.880   1.134  1.00  0.00           H  
HETATM   52  H25 UNL     1      -4.777   0.300   0.657  1.00  0.00           H  
HETATM   53  H26 UNL     1      -3.427   0.804   1.684  1.00  0.00           H  
HETATM   54  H27 UNL     1      -3.096  -1.481   1.462  1.00  0.00           H  
HETATM   55  H28 UNL     1      -3.819  -1.572  -0.146  1.00  0.00           H  
HETATM   56  H29 UNL     1      -2.823  -1.791  -1.744  1.00  0.00           H  
HETATM   57  H30 UNL     1       0.597  -0.555  -2.763  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3   26
CONECT    3    4    8
CONECT    4    5    6   31
CONECT    5   32   33   34
CONECT    6    7   35   36
CONECT    7   37
CONECT    8    9   38   39
CONECT    9   10   11   26
CONECT   10   40
CONECT   11   12   13   24
CONECT   12   41   42   43
CONECT   13   14   44   45
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   24   26
CONECT   18   19   20   46
CONECT   19   47
CONECT   20   21   22   48
CONECT   21   49   50   51
CONECT   22   23   52   53
CONECT   23   24   54   55
CONECT   24   25
CONECT   25   56
CONECT   26   27
CONECT   27   57
END

HMDB0035164
     RDKit          3D
Cinncassiol A
 57 60  0  0  0  0  0  0  0  0999 V2000
    1.5664    2.0537   -1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    0.7690   -0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379    0.1918    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664    0.5928    0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0079    1.9779    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -0.4566    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8231   -0.0231    0.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165   -1.1172    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128   -1.4216   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415   -2.2603   -1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456   -1.9567    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447   -3.3249   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001   -1.9846    1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283   -0.5737    2.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497   -0.2791    3.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347    0.4145    1.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9989    0.3267   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968    1.4643   -0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852    2.6558   -0.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734    1.3718   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730    2.7362    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706    0.3855    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702   -0.9874    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836   -0.9918   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905   -1.2745   -1.6082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787   -0.0553   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -0.2442   -2.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639    1.8846   -2.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201    2.9120   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927    2.3020   -2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636    0.5117    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0636    2.1365   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0919    2.1343    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726    2.7562    0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524   -0.6117   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297   -1.3790    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7788    0.1810    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996   -1.9143    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180   -0.9419    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151   -2.0563   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0850   -3.6401   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9606   -3.2343   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2904   -4.0776   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520   -2.6523    2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921   -2.4405    2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6656    1.5676   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1726    2.5936    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8391    1.1166   -1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9015    2.7284    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908    3.5500   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5110    2.8796    1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7773    0.2998    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265    0.8039    1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960   -1.4810    1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8185   -1.5717   -0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226   -1.7909   -1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971   -0.5548   -2.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 17 26  1  0
 26 27  1  0
 26  2  1  0
 26  9  1  0
 24 11  1  0
 24 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 25 56  1  0
 27 57  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Sincassiol?	HMDB

Chemical Formula

C₂₀H₃₀O₇

Average Molecular Weight

382.448

Monoisotopic Molecular Weight

382.199153314

IUPAC Name

2,6,8,12-tetrahydroxy-4-(1-hydroxypropan-2-yl)-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.0¹,⁸.0²,⁶]pentadec-3-en-14-one

Traditional Name

2,6,8,12-tetrahydroxy-4-(1-hydroxypropan-2-yl)-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.0¹,⁸.0²,⁶]pentadec-3-en-14-one

CAS Registry Number

73599-11-8

SMILES

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

InChI Identifier

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

InChI Key

WIFHAKQJYHVTQK-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Caprolactone
Delta valerolactone
Delta_valerolactone
Oxepane
Oxane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Oxacycle
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Primary alcohol
Hydrocarbon derivative
Carbonyl group
Organooxygen 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: HMDB0035164)

Source

Endogenous

Endogenous (HMDB: HMDB0035164)

Plant

Plant (HMDB: HMDB0035164)

Animal

Animal (HMDB: HMDB0035164)

Exogenous

Food

Food (HMDB: HMDB0035164)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0035164)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035164)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035164)

Lipid metabolism pathway (HMDB: HMDB0035164)

Cellular process

Cell signaling (HMDB: HMDB0035164)

Biochemical process

Lipid transport (HMDB: HMDB0035164)

Role

Biological role

Energy source (HMDB: HMDB0035164)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035164)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	172 - 174 °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	8.76 g/L	ALOGPS
logP	0.16	ALOGPS
logP	-0.92	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	11.89	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	95.05 m³·mol⁻¹	ChemAxon
Polarizability	39.36 Å³	ChemAxon
Number of Rings	4	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]+	188.003	31661259
DarkChem	[M-H]-	179.476	31661259
DeepCCS	[M-2H]-	228.467	30932474
DeepCCS	[M+Na]+	204.339	30932474
AllCCS	[M+H]+	187.8	32859911
AllCCS	[M+H-H2O]+	185.3	32859911
AllCCS	[M+NH4]+	190.2	32859911
AllCCS	[M+Na]+	190.8	32859911
AllCCS	[M-H]-	194.4	32859911
AllCCS	[M+Na-2H]-	194.8	32859911
AllCCS	[M+HCOO]-	195.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.89 minutes	32390414
Predicted by Siyang on May 30, 2022	10.3708 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.64 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1582.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	163.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	118.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	146.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	61.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	465.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	476.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	135.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	680.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	279.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	956.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	240.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	237.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	212.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	145.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	162.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cinncassiol A	CC(CO)C1=C(C)C2(O)C(O)(C1)C1(C)CC(=O)OC22C(O)C(C)CCC12O	4180.1	Standard polar	33892256
Cinncassiol A	CC(CO)C1=C(C)C2(O)C(O)(C1)C1(C)CC(=O)OC22C(O)C(C)CCC12O	2890.6	Standard non polar	33892256
Cinncassiol A	CC(CO)C1=C(C)C2(O)C(O)(C1)C1(C)CC(=O)OC22C(O)C(C)CCC12O	3101.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cinncassiol A,1TMS,isomer #1	CC1=C(C(C)CO[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	3042.9	Semi standard non polar	33892256
Cinncassiol A,1TMS,isomer #2	CC1=C(C(C)CO)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C	3060.7	Semi standard non polar	33892256
Cinncassiol A,1TMS,isomer #3	CC1=C(C(C)CO)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	3074.0	Semi standard non polar	33892256
Cinncassiol A,1TMS,isomer #4	CC1=C(C(C)CO)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O	3077.9	Semi standard non polar	33892256
Cinncassiol A,1TMS,isomer #5	CC1=C(C(C)CO)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O	3073.0	Semi standard non polar	33892256
Cinncassiol A,2TMS,isomer #1	CC1=C(C(C)CO[Si](C)(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	3005.0	Semi standard non polar	33892256
Cinncassiol A,2TMS,isomer #10	CC1=C(C(C)CO)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O	3052.9	Semi standard non polar	33892256
Cinncassiol A,2TMS,isomer #2	CC1=C(C(C)CO[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O	3007.1	Semi standard non polar	33892256
Cinncassiol A,2TMS,isomer #3	CC1=C(C(C)CO[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O	2995.7	Semi standard non polar	33892256
Cinncassiol A,2TMS,isomer #4	CC1=C(C(C)CO[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C	2995.5	Semi standard non polar	33892256
Cinncassiol A,2TMS,isomer #5	CC1=C(C(C)CO)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C	3033.5	Semi standard non polar	33892256
Cinncassiol A,2TMS,isomer #6	CC1=C(C(C)CO)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C	3040.7	Semi standard non polar	33892256
Cinncassiol A,2TMS,isomer #7	CC1=C(C(C)CO)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C	3047.4	Semi standard non polar	33892256
Cinncassiol A,2TMS,isomer #8	CC1=C(C(C)CO)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O	3040.4	Semi standard non polar	33892256
Cinncassiol A,2TMS,isomer #9	CC1=C(C(C)CO)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O	3046.2	Semi standard non polar	33892256
Cinncassiol A,3TMS,isomer #1	CC1=C(C(C)CO[Si](C)(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O	2967.3	Semi standard non polar	33892256
Cinncassiol A,3TMS,isomer #10	CC1=C(C(C)CO)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O	3011.1	Semi standard non polar	33892256
Cinncassiol A,3TMS,isomer #2	CC1=C(C(C)CO[Si](C)(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O	2971.7	Semi standard non polar	33892256
Cinncassiol A,3TMS,isomer #3	CC1=C(C(C)CO[Si](C)(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C	2973.0	Semi standard non polar	33892256
Cinncassiol A,3TMS,isomer #4	CC1=C(C(C)CO[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O	2963.1	Semi standard non polar	33892256
Cinncassiol A,3TMS,isomer #5	CC1=C(C(C)CO[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C	2962.8	Semi standard non polar	33892256
Cinncassiol A,3TMS,isomer #6	CC1=C(C(C)CO[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C	2970.5	Semi standard non polar	33892256
Cinncassiol A,3TMS,isomer #7	CC1=C(C(C)CO)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C	3000.0	Semi standard non polar	33892256
Cinncassiol A,3TMS,isomer #8	CC1=C(C(C)CO)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C	3013.5	Semi standard non polar	33892256
Cinncassiol A,3TMS,isomer #9	CC1=C(C(C)CO)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C	3011.6	Semi standard non polar	33892256
Cinncassiol A,4TMS,isomer #1	CC1=C(C(C)CO[Si](C)(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O	2973.1	Semi standard non polar	33892256
Cinncassiol A,4TMS,isomer #2	CC1=C(C(C)CO[Si](C)(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C	2972.4	Semi standard non polar	33892256
Cinncassiol A,4TMS,isomer #3	CC1=C(C(C)CO[Si](C)(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C	2976.6	Semi standard non polar	33892256
Cinncassiol A,4TMS,isomer #4	CC1=C(C(C)CO[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C	2969.5	Semi standard non polar	33892256
Cinncassiol A,4TMS,isomer #5	CC1=C(C(C)CO)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C	3008.1	Semi standard non polar	33892256
Cinncassiol A,5TMS,isomer #1	CC1=C(C(C)CO[Si](C)(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C	2965.7	Semi standard non polar	33892256
Cinncassiol A,1TBDMS,isomer #1	CC1=C(C(C)CO[Si](C)(C)C(C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	3279.9	Semi standard non polar	33892256
Cinncassiol A,1TBDMS,isomer #2	CC1=C(C(C)CO)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C	3282.3	Semi standard non polar	33892256
Cinncassiol A,1TBDMS,isomer #3	CC1=C(C(C)CO)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	3284.9	Semi standard non polar	33892256
Cinncassiol A,1TBDMS,isomer #4	CC1=C(C(C)CO)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O	3287.3	Semi standard non polar	33892256
Cinncassiol A,1TBDMS,isomer #5	CC1=C(C(C)CO)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O	3292.8	Semi standard non polar	33892256
Cinncassiol A,2TBDMS,isomer #1	CC1=C(C(C)CO[Si](C)(C)C(C)(C)C)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O	3442.7	Semi standard non polar	33892256
Cinncassiol A,2TBDMS,isomer #10	CC1=C(C(C)CO)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O	3487.1	Semi standard non polar	33892256
Cinncassiol A,2TBDMS,isomer #2	CC1=C(C(C)CO[Si](C)(C)C(C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O	3456.9	Semi standard non polar	33892256
Cinncassiol A,2TBDMS,isomer #3	CC1=C(C(C)CO[Si](C)(C)C(C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O	3451.7	Semi standard non polar	33892256
Cinncassiol A,2TBDMS,isomer #4	CC1=C(C(C)CO[Si](C)(C)C(C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C	3436.9	Semi standard non polar	33892256
Cinncassiol A,2TBDMS,isomer #5	CC1=C(C(C)CO)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C	3452.2	Semi standard non polar	33892256
Cinncassiol A,2TBDMS,isomer #6	CC1=C(C(C)CO)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C	3468.4	Semi standard non polar	33892256
Cinncassiol A,2TBDMS,isomer #7	CC1=C(C(C)CO)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	3467.8	Semi standard non polar	33892256
Cinncassiol A,2TBDMS,isomer #8	CC1=C(C(C)CO)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O	3470.2	Semi standard non polar	33892256
Cinncassiol A,2TBDMS,isomer #9	CC1=C(C(C)CO)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O	3461.1	Semi standard non polar	33892256
Cinncassiol A,3TBDMS,isomer #1	CC1=C(C(C)CO[Si](C)(C)C(C)(C)C)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O	3629.7	Semi standard non polar	33892256
Cinncassiol A,3TBDMS,isomer #10	CC1=C(C(C)CO)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O	3672.4	Semi standard non polar	33892256
Cinncassiol A,3TBDMS,isomer #2	CC1=C(C(C)CO[Si](C)(C)C(C)(C)C)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O	3616.6	Semi standard non polar	33892256
Cinncassiol A,3TBDMS,isomer #3	CC1=C(C(C)CO[Si](C)(C)C(C)(C)C)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C	3617.1	Semi standard non polar	33892256
Cinncassiol A,3TBDMS,isomer #4	CC1=C(C(C)CO[Si](C)(C)C(C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O	3628.3	Semi standard non polar	33892256
Cinncassiol A,3TBDMS,isomer #5	CC1=C(C(C)CO[Si](C)(C)C(C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C	3620.5	Semi standard non polar	33892256
Cinncassiol A,3TBDMS,isomer #6	CC1=C(C(C)CO[Si](C)(C)C(C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	3618.4	Semi standard non polar	33892256
Cinncassiol A,3TBDMS,isomer #7	CC1=C(C(C)CO)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C	3664.7	Semi standard non polar	33892256
Cinncassiol A,3TBDMS,isomer #8	CC1=C(C(C)CO)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	3651.1	Semi standard non polar	33892256
Cinncassiol A,3TBDMS,isomer #9	CC1=C(C(C)CO)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	3669.6	Semi standard non polar	33892256
Cinncassiol A,4TBDMS,isomer #1	CC1=C(C(C)CO[Si](C)(C)C(C)(C)C)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O	3829.9	Semi standard non polar	33892256
Cinncassiol A,4TBDMS,isomer #2	CC1=C(C(C)CO[Si](C)(C)C(C)(C)C)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C	3837.4	Semi standard non polar	33892256
Cinncassiol A,4TBDMS,isomer #3	CC1=C(C(C)CO[Si](C)(C)C(C)(C)C)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	3829.2	Semi standard non polar	33892256
Cinncassiol A,4TBDMS,isomer #4	CC1=C(C(C)CO[Si](C)(C)C(C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	3833.9	Semi standard non polar	33892256
Cinncassiol A,4TBDMS,isomer #5	CC1=C(C(C)CO)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	3886.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol A GC-MS (Non-derivatized) - 70eV, Positive	splash10-01p9-1901000000-266ac3e3370a2a9182ef	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol A GC-MS (4 TMS) - 70eV, Positive	splash10-0bt9-4409035000-4064d21232ec9e245622	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol A 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 A 10V, Positive-QTOF	splash10-0159-0009000000-a4df3f1424c336bb8c19	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol A 20V, Positive-QTOF	splash10-014j-5019000000-3832c71e4410de0e6e66	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol A 40V, Positive-QTOF	splash10-0pba-9002000000-512d4002a229120a5047	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol A 10V, Negative-QTOF	splash10-001i-0009000000-232437e781d49d3b0baf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol A 20V, Negative-QTOF	splash10-0gx0-1009000000-f8914a546bd2aa53ef34	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol A 40V, Negative-QTOF	splash10-0a4l-9113000000-5846f6d99f672d0ac24c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol A 10V, Negative-QTOF	splash10-001i-0009000000-7f394c7458251fb3d2c8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol A 20V, Negative-QTOF	splash10-001i-0009000000-3ae4a8058874c9cdad1f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol A 40V, Negative-QTOF	splash10-0gc1-0619000000-bfab011bc8a6ccfd57f1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol A 10V, Positive-QTOF	splash10-001i-0009000000-33341a0b02e7805263c6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol A 20V, Positive-QTOF	splash10-0089-0069000000-ba4cfd18152cd0a8e40c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol A 40V, Positive-QTOF	splash10-0006-9225000000-722daa14f734e86d1f69	2021-09-24	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

FDB013803

KNApSAcK ID

Not Available

Chemspider ID

35013860

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12880072

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1848081

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 A (HMDB0035164)

MOL for HMDB0035164 (Cinncassiol A)

3D MOL for HMDB0035164 (Cinncassiol A)

3D SDF for HMDB0035164 (Cinncassiol A)

3D-SDF for HMDB0035164 (Cinncassiol A)

PDB for HMDB0035164 (Cinncassiol A)

3D PDB for HMDB0035164 (Cinncassiol A)

SMILES for HMDB0035164 (Cinncassiol A)

INCHI for HMDB0035164 (Cinncassiol A)

Structure for HMDB0035164 (Cinncassiol A)

3D Structure for HMDB0035164 (Cinncassiol A)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra