NP-MRD: Showing NP-Card for Stigmasteryl palmitate (NP0047969)

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Record Information

Version

2.0

Created at

2022-03-17 20:48:53 UTC

Updated at

2022-03-17 20:48:53 UTC

NP-MRD ID

NP0047969

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Stigmasteryl palmitate

Description

Palmitoylstigmasterol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Palmitoylstigmasterol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, palmitoylstigmasterol has been detected, but not quantified in, a few different foods, such as anises, fennels, and herbs and spices. This could make palmitoylstigmasterol a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241209122D          

 47 50  0  0  0  0            999 V2000
    5.5528   -0.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377   -0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8228   -0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377    0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5919    1.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0091    1.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114   -0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114   -1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967   -0.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819   -1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248   -0.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248    0.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528    0.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6394    0.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3988    1.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9829    0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7787    0.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9917    1.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4089    2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1485   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3616    0.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1587    0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686   -2.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539   -1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1597   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8732   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5879   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3026   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0160   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7307   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4454   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1587   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END


  Mrv0541 02241209122D          

 47 50  0  0  0  0            999 V2000
    5.5528   -0.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377   -0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8228   -0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377    0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5919    1.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0091    1.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114   -0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114   -1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967   -0.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819   -1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248   -0.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248    0.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528    0.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6394    0.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3988    1.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9829    0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7787    0.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9917    1.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4089    2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1485   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3616    0.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1587    0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686   -2.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539   -1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1597   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8732   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5879   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3026   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0160   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7307   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4454   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1587   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047969

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)\C=C\C(CC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C45H78O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h23-25,34-36,38-42H,8-22,26-33H2,1-7H3/b24-23+

> <INCHI_KEY>
OHLDETMXEXJUDZ-WCWDXBQESA-N

> <FORMULA>
C45H78O2

> <MOLECULAR_WEIGHT>
651.0996

> <EXACT_MASS>
650.60018174

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
85.7249110087359

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl hexadecanoate

> <ALOGPS_LOGP>
10.61

> <JCHEM_LOGP>
14.40360903766667

> <ALOGPS_LOGS>
-8.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0421985486871135

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
204.47410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.92e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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      10.365  -1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.830  -1.778   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.736  -0.534   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.830   0.711   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.305   2.176   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.217   3.263   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.368  -0.534   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.368  -2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.034  -1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.700  -2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.700  -3.612   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.034  -4.382   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.368  -3.612   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.700  -4.382   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.034  -3.612   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.034  -2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.700  -1.303   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.700   0.236   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.034   1.006   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.365   0.236   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.527   1.768   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.811   2.496   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.901   1.409   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.387   1.806   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.785   3.292   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.697   4.382   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.077  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.475   0.718   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.963   1.116   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.368  -4.382   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.034  -3.612   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.034  -2.073   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.300  -4.382   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.632  -3.612   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.966  -4.382   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.297  -3.612   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.632  -4.382   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.966  -3.612   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.297  -4.382   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.631  -3.612   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.963  -4.382   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -12.297  -3.612   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -13.632  -4.382   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -14.963  -3.612   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -16.297  -4.382   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -17.631  -3.612   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -18.963  -4.382   0.000  0.00  0.00           C+0
CONECT    1    2   16   20                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6   22                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    7    9   13   17                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   30                                                  
CONECT   12   11   13                                                       
CONECT   13    8   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16    1   15   17                                                  
CONECT   17    8   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    1    4   19   21                                             
CONECT   21   20                                                            
CONECT   22    5   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   24   27   29                                                  
CONECT   29   28                                                            
CONECT   30   11   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Value	Source
14-[(3E)-5-Ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl hexadecanoic acid	Generator

Chemical Formula

C₄₅H₇₈O₂

Average Mass

651.0996 Da

Monoisotopic Mass

650.60018 Da

IUPAC Name

14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl hexadecanoate

Traditional Name

14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl hexadecanoate

CAS Registry Number

2308-84-1

SMILES

CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)\C=C\C(CC)C(C)C

InChI Identifier

InChI=1S/C45H78O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h23-25,34-36,38-42H,8-22,26-33H2,1-7H3/b24-23+

InChI Key

OHLDETMXEXJUDZ-WCWDXBQESA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Foeniculum vulgare	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Pimpinella anisum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	10.61	ALOGPS
logP	14.4	ChemAxon
logS	-8	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	204.47 m³·mol⁻¹	ChemAxon
Polarizability	85.72 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0034420

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB012817

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13828742

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Stigmasteryl palmitate (NP0047969)

MOL for NP0047969 (Stigmasteryl palmitate)

3D MOL for NP0047969 (Stigmasteryl palmitate)

3D SDF for NP0047969 (Stigmasteryl palmitate)

3D-SDF for NP0047969 (Stigmasteryl palmitate)

PDB for NP0047969 (Stigmasteryl palmitate)

3D PDB for NP0047969 (Stigmasteryl palmitate)

SMILES for NP0047969 (Stigmasteryl palmitate)

INCHI for NP0047969 (Stigmasteryl palmitate)

Structure for NP0047969 (Stigmasteryl palmitate)

3D Structure for NP0047969 (Stigmasteryl palmitate)