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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:21:44 UTC

Update Date

2022-03-07 02:54:29 UTC

HMDB ID

HMDB0035383

Secondary Accession Numbers

HMDB35383

Metabolite Identification

Common Name

Panasinsanol B

Description

Panasinsanol B belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on Panasinsanol B.

Structure

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

HMDB0035383
     RDKit          3D
Panasinsanol B
 42 44  0  0  0  0  0  0  0  0999 V2000
    3.1782    0.2353    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0363   -0.5724    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157   -1.9274   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665   -0.5545    1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595   -0.1092    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346    0.1750   -0.6595 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4586    1.6615   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716    2.2654   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891    1.1712    0.1952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1204    1.5172    1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1115    1.2100   -0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129    0.0806   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2648   -1.1582    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899   -1.2278   -0.5095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0020   -1.2299   -2.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3858   -2.4924   -0.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024    0.8132    1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0045   -0.4587    1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    0.8675    0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444   -1.9696   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255   -2.7418    0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978   -2.1124   -1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663   -1.5207    1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691    0.2319    2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605   -0.2302   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512    1.9239    0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670    2.0679   -1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553    3.1926    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464    2.4955   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068    2.3080    1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374    2.0020    1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137    0.6323    2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9570    1.3348   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121    2.1631   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376    0.3764    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7118   -0.1106   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106   -1.2921    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303   -2.0509   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502   -2.1506   -2.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018   -0.3795   -2.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824   -1.2874   -2.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1479   -3.1486   -0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  1
  6  2  1  0
  9  5  1  0
 14  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  6 25  1  6
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
M  END


  Mrv0541 02241217182D          

 16 18  0  0  1  0            999 V2000
    0.2590   -1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728   -0.5310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5417   -0.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562   -0.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562    0.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417    0.7065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1728    0.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822    1.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    1.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574    0.5489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4423   -0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574   -0.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377    2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290    1.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3985    1.5189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  1  0  0  0
  6 16  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0035383

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CC23[C@H]1CC[C@@]2(C)CCC[C@]3(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-12(2)10-15-11(12)6-9-13(15,3)7-5-8-14(15,4)16/h11,16H,5-10H2,1-4H3/t11-,13+,14-,15?/m0/s1

> <INCHI_KEY>
ZEQZCZRDJPTCHI-MFLQWKMISA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.946893691922117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4aR,8S,8bS)-2,2,4a,8-tetramethyl-decahydrocyclobuta[d]inden-8-ol

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.2825121963333332

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1894161043654402

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
66.37599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aR,8S,8bS)-2,2,4a,8-tetramethyl-hexahydro-1H-cyclobuta[d]inden-8-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035383
     RDKit          3D
Panasinsanol B
 42 44  0  0  0  0  0  0  0  0999 V2000
    3.1782    0.2353    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0363   -0.5724    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157   -1.9274   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665   -0.5545    1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595   -0.1092    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346    0.1750   -0.6595 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4586    1.6615   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716    2.2654   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891    1.1712    0.1952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1204    1.5172    1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1115    1.2100   -0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129    0.0806   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2648   -1.1582    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899   -1.2278   -0.5095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0020   -1.2299   -2.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3858   -2.4924   -0.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024    0.8132    1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0045   -0.4587    1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    0.8675    0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444   -1.9696   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255   -2.7418    0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978   -2.1124   -1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663   -1.5207    1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691    0.2319    2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605   -0.2302   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512    1.9239    0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670    2.0679   -1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553    3.1926    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464    2.4955   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068    2.3080    1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374    2.0020    1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137    0.6323    2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9570    1.3348   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121    2.1631   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376    0.3764    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7118   -0.1106   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106   -1.2921    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303   -2.0509   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502   -2.1506   -2.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018   -0.3795   -2.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824   -1.2874   -2.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1479   -3.1486   -0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  1
  6  2  1  0
  9  5  1  0
 14  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  6 25  1  6
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.483  -2.523   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.323  -0.991   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.011  -1.761   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.345  -0.991   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.345   0.549   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.011   1.319   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.323   0.549   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.153   2.013   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.311   2.489   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.787   1.025   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.692  -0.221   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.787  -1.467   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.190   4.025   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.624   3.294   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.734   2.678   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.744   2.835   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   12                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   15   16                                             
CONECT    7    6    2    8   10                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   13   14                                             
CONECT   10    9    7   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11    2                                                       
CONECT   13    9                                                            
CONECT   14    9                                                            
CONECT   15    6                                                            
CONECT   16    6                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END

COMPND    HMDB0035383
HETATM    1  C1  UNL     1       3.178   0.235   0.991  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.036  -0.572   0.413  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.516  -1.927  -0.003  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.767  -0.554   1.246  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.059  -0.109   0.033  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.235   0.175  -0.659  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.459   1.662  -0.499  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.072   2.265  -0.449  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.789   1.171   0.195  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.120   1.517   1.628  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.112   1.210  -0.572  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.013   0.081  -0.201  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.265  -1.158   0.169  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.890  -1.228  -0.509  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.002  -1.230  -2.002  1.00  0.00           C  
HETATM   16  O1  UNL     1      -0.386  -2.492  -0.137  1.00  0.00           O  
HETATM   17  H1  UNL     1       2.902   0.813   1.879  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.005  -0.459   1.326  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.676   0.867   0.198  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.644  -1.970  -0.040  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.226  -2.742   0.688  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.198  -2.112  -1.053  1.00  0.00           H  
HETATM   23  H7  UNL     1       0.466  -1.521   1.672  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.869   0.232   2.025  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.360  -0.230  -1.667  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.951   1.924   0.457  1.00  0.00           H  
HETATM   27  H11 UNL     1       2.067   2.068  -1.321  1.00  0.00           H  
HETATM   28  H12 UNL     1       0.055   3.193   0.162  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.246   2.495  -1.468  1.00  0.00           H  
HETATM   30  H14 UNL     1      -0.407   2.308   1.940  1.00  0.00           H  
HETATM   31  H15 UNL     1      -2.137   2.002   1.714  1.00  0.00           H  
HETATM   32  H16 UNL     1      -1.114   0.632   2.290  1.00  0.00           H  
HETATM   33  H17 UNL     1      -1.957   1.335  -1.655  1.00  0.00           H  
HETATM   34  H18 UNL     1      -2.612   2.163  -0.232  1.00  0.00           H  
HETATM   35  H19 UNL     1      -3.638   0.376   0.684  1.00  0.00           H  
HETATM   36  H20 UNL     1      -3.712  -0.111  -1.048  1.00  0.00           H  
HETATM   37  H21 UNL     1      -2.111  -1.292   1.247  1.00  0.00           H  
HETATM   38  H22 UNL     1      -2.830  -2.051  -0.183  1.00  0.00           H  
HETATM   39  H23 UNL     1      -0.550  -2.151  -2.471  1.00  0.00           H  
HETATM   40  H24 UNL     1      -0.502  -0.380  -2.494  1.00  0.00           H  
HETATM   41  H25 UNL     1      -2.082  -1.287  -2.257  1.00  0.00           H  
HETATM   42  H26 UNL     1      -1.148  -3.149  -0.039  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4    6
CONECT    3   20   21   22
CONECT    4    5   23   24
CONECT    5    6    9   14
CONECT    6    7   25
CONECT    7    8   26   27
CONECT    8    9   28   29
CONECT    9   10   11
CONECT   10   30   31   32
CONECT   11   12   33   34
CONECT   12   13   35   36
CONECT   13   14   37   38
CONECT   14   15   16
CONECT   15   39   40   41
CONECT   16   42
END

HMDB0035383
     RDKit          3D
Panasinsanol B
 42 44  0  0  0  0  0  0  0  0999 V2000
    3.1782    0.2353    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0363   -0.5724    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157   -1.9274   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665   -0.5545    1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595   -0.1092    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346    0.1750   -0.6595 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4586    1.6615   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716    2.2654   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891    1.1712    0.1952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1204    1.5172    1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1115    1.2100   -0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129    0.0806   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2648   -1.1582    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899   -1.2278   -0.5095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0020   -1.2299   -2.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3858   -2.4924   -0.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024    0.8132    1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0045   -0.4587    1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    0.8675    0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444   -1.9696   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255   -2.7418    0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978   -2.1124   -1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663   -1.5207    1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691    0.2319    2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605   -0.2302   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512    1.9239    0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670    2.0679   -1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553    3.1926    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464    2.4955   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068    2.3080    1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374    2.0020    1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137    0.6323    2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9570    1.3348   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121    2.1631   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376    0.3764    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7118   -0.1106   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106   -1.2921    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303   -2.0509   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502   -2.1506   -2.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018   -0.3795   -2.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824   -1.2874   -2.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1479   -3.1486   -0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  1
  6  2  1  0
  9  5  1  0
 14  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  6 25  1  6
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Panasinsanol b	MeSH

Chemical Formula

C₁₅H₂₆O

Average Molecular Weight

222.3663

Monoisotopic Molecular Weight

222.198365454

IUPAC Name

(4aR,8S,8bS)-2,2,4a,8-tetramethyl-decahydrocyclobuta[d]inden-8-ol

Traditional Name

(4aR,8S,8bS)-2,2,4a,8-tetramethyl-hexahydro-1H-cyclobuta[d]inden-8-ol

CAS Registry Number

109785-99-1

SMILES

CC1(C)CC23[C@H]1CC[C@@]2(C)CCC[C@]3(C)O

InChI Identifier

InChI=1S/C15H26O/c1-12(2)10-15-11(12)6-9-13(15,3)7-5-8-14(15,4)16/h11,16H,5-10H2,1-4H3/t11-,13+,14-,15?/m0/s1

InChI Key

ZEQZCZRDJPTCHI-MFLQWKMISA-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

Caryophyllane sesquiterpenoid
Sesquiterpenoid
Tertiary alcohol
Cyclic alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0035383)
Cell membrane (HMDB: HMDB0035383)

Cellular substructure

Extracellular (HMDB: HMDB0035383)
Membrane (HMDB: HMDB0035383)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035383)

Source

Endogenous

Endogenous (HMDB: HMDB0035383)

Plant

Plant (HMDB: HMDB0035383)

Animal

Animal (HMDB: HMDB0035383)

Exogenous

Food

Food (HMDB: HMDB0035383)

Tea

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035383)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035383)

Cellular process

Cell signaling (HMDB: HMDB0035383)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035383)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035383)

Nutrient

Nutrient (HMDB: HMDB0035383)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035383)

Emulsifier (HMDB: HMDB0035383)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	10.4 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.03 g/L	ALOGPS
logP	4.12	ALOGPS
logP	3.28	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	-0.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	66.38 m³·mol⁻¹	ChemAxon
Polarizability	26.95 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	155.92	31661259
DarkChem	[M-H]-	150.737	31661259
DeepCCS	[M-2H]-	189.714	30932474
DeepCCS	[M+Na]+	165.124	30932474
AllCCS	[M+H]+	153.4	32859911
AllCCS	[M+H-H2O]+	149.7	32859911
AllCCS	[M+NH4]+	156.8	32859911
AllCCS	[M+Na]+	157.7	32859911
AllCCS	[M-H]-	162.2	32859911
AllCCS	[M+Na-2H]-	162.6	32859911
AllCCS	[M+HCOO]-	163.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Panasinsanol B	CC1(C)CC23[C@H]1CC[C@@]2(C)CCC[C@]3(C)O	2252.7	Standard polar	33892256
Panasinsanol B	CC1(C)CC23[C@H]1CC[C@@]2(C)CCC[C@]3(C)O	1593.6	Standard non polar	33892256
Panasinsanol B	CC1(C)CC23[C@H]1CC[C@@]2(C)CCC[C@]3(C)O	1583.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Panasinsanol B,1TMS,isomer #1	CC1(C)CC23[C@H]1CC[C@@]2(C)CCC[C@]3(C)O[Si](C)(C)C	1663.1	Semi standard non polar	33892256
Panasinsanol B,1TBDMS,isomer #1	CC1(C)CC23[C@H]1CC[C@@]2(C)CCC[C@]3(C)O[Si](C)(C)C(C)(C)C	1952.6	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 - Panasinsanol B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-5930000000-3d6456c5e051c1ec6d27	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panasinsanol B GC-MS (1 TMS) - 70eV, Positive	splash10-004i-7390000000-0c52194765a079a898e8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panasinsanol B 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 - Panasinsanol B 10V, Positive-QTOF	splash10-0ab9-0190000000-22ff4411f2f87dc702bd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panasinsanol B 20V, Positive-QTOF	splash10-0ab9-1790000000-9120007548a0ae046e62	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panasinsanol B 40V, Positive-QTOF	splash10-052u-5900000000-6d2794abeea826dbb464	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panasinsanol B 10V, Negative-QTOF	splash10-00di-0090000000-0a6835fa5ff2de788de5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panasinsanol B 20V, Negative-QTOF	splash10-00di-0190000000-8bd4e35f30012b847b86	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panasinsanol B 40V, Negative-QTOF	splash10-0a4r-1940000000-1819da0b072b2eed3acf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panasinsanol B 10V, Positive-QTOF	splash10-00di-0190000000-4bfa4fbb0ce962df4031	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panasinsanol B 20V, Positive-QTOF	splash10-00y0-4940000000-65c7d121548d2e8de75a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panasinsanol B 40V, Positive-QTOF	splash10-05tf-9230000000-c2f9bec0d64d0f56d240	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panasinsanol B 10V, Negative-QTOF	splash10-00di-0090000000-ab61d8a2af41e6ed2e49	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panasinsanol B 20V, Negative-QTOF	splash10-00di-0090000000-ab61d8a2af41e6ed2e49	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panasinsanol B 40V, Negative-QTOF	splash10-00di-0090000000-ab61d8a2af41e6ed2e49	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB014058

KNApSAcK ID

C00021835

Chemspider ID

35013918

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751732

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1552961

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 Panasinsanol B (HMDB0035383)

MOL for HMDB0035383 (Panasinsanol B)

3D MOL for HMDB0035383 (Panasinsanol B)

3D SDF for HMDB0035383 (Panasinsanol B)

3D-SDF for HMDB0035383 (Panasinsanol B)

PDB for HMDB0035383 (Panasinsanol B)

3D PDB for HMDB0035383 (Panasinsanol B)

SMILES for HMDB0035383 (Panasinsanol B)

INCHI for HMDB0035383 (Panasinsanol B)

Structure for HMDB0035383 (Panasinsanol B)

3D Structure for HMDB0035383 (Panasinsanol B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra