Np mrd loader

Showing NP-Card for Campesteryl alpha-linolenate (NP0335209)

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Record Information
Version2.0
Created at2024-09-11 00:33:36 UTC
Updated at2024-09-11 00:33:36 UTC
NP-MRD IDNP0335209
Secondary Accession NumbersNone
Natural Product Identification
Common NameCampesteryl alpha-linolenate
DescriptionCampesteryl alpha-linolenate is also known as campesteryl α-linolenic acid. Based on a literature review very few articles have been published on Campesteryl alpha-linolenate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335209 (Campesteryl alpha-linolenate)


  Mrv2104 05262303052D          

 48 51  0  0  0  0            999 V2000
   -7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403   -3.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894   -1.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
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 23 22  1  0  0  0  0
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 27 26  1  0  0  0  0
 29 28  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 35  2  1  0  0  0  0
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 36 24  1  0  0  0  0
 36 35  1  0  0  0  0
 37  5  1  0  0  0  0
 37 25  1  0  0  0  0
 38 26  2  0  0  0  0
 38 34  1  0  0  0  0
 39 30  1  0  0  0  0
 39 34  1  0  0  0  0
 40 27  1  0  0  0  0
 41 28  1  0  0  0  0
 41 37  1  0  0  0  0
 42 29  1  0  0  0  0
 42 40  1  0  0  0  0
 43 31  1  0  0  0  0
 43 40  1  0  0  0  0
 44 23  1  0  0  0  0
 45  6  1  0  0  0  0
 45 32  1  0  0  0  0
 45 38  1  0  0  0  0
 45 43  1  0  0  0  0
 46  7  1  0  0  0  0
 46 33  1  0  0  0  0
 46 41  1  0  0  0  0
 46 42  1  0  0  0  0
 47 44  2  0  0  0  0
 48 39  1  0  0  0  0
 48 44  1  0  0  0  0
M  END
Download

3D MOL for NP0335209 (Campesteryl alpha-linolenate)

Download
3D SDF for NP0335209 (Campesteryl alpha-linolenate)

  Mrv2104 05262303052D          

 48 51  0  0  0  0            999 V2000
   -7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403   -3.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894   -1.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 25 24  1  0  0  0  0
 27 26  1  0  0  0  0
 29 28  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 35  2  1  0  0  0  0
 35  3  1  0  0  0  0
 36  4  1  0  0  0  0
 36 24  1  0  0  0  0
 36 35  1  0  0  0  0
 37  5  1  0  0  0  0
 37 25  1  0  0  0  0
 38 26  2  0  0  0  0
 38 34  1  0  0  0  0
 39 30  1  0  0  0  0
 39 34  1  0  0  0  0
 40 27  1  0  0  0  0
 41 28  1  0  0  0  0
 41 37  1  0  0  0  0
 42 29  1  0  0  0  0
 42 40  1  0  0  0  0
 43 31  1  0  0  0  0
 43 40  1  0  0  0  0
 44 23  1  0  0  0  0
 45  6  1  0  0  0  0
 45 32  1  0  0  0  0
 45 38  1  0  0  0  0
 45 43  1  0  0  0  0
 46  7  1  0  0  0  0
 46 33  1  0  0  0  0
 46 41  1  0  0  0  0
 46 42  1  0  0  0  0
 47 44  2  0  0  0  0
 48 39  1  0  0  0  0
 48 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335209

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1/C46H76O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h9-10,12-13,15-16,26,35-37,39-43H,8,11,14,17-25,27-34H2,1-7H3/b10-9-,13-12-,16-15-

> <INCHI_KEY>
SOZHSICUHFFXDQ-YOILPLPUNA-N

> <FORMULA>
C46H76O2

> <MOLECULAR_WEIGHT>
661.112

> <EXACT_MASS>
660.584531687

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
85.18047853978655

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <JCHEM_LOGP>
14.124334389333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042198548687182

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
211.30830000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335209 (Campesteryl alpha-linolenate)
Download
PDB for NP0335209 (Campesteryl alpha-linolenate)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0     -14.671  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.079  -5.830   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.542  -6.655   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.127  -2.901   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.577  -3.085   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.828  -1.532   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.004  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -17.338  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -18.672  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -18.672   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -20.005   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -20.005   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -18.672   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -18.672   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -17.338   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -14.671   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.590  -3.725   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.114  -2.261   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.037   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.132   2.016   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.572  -5.510   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.096  -4.045   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.608  -1.941   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.132  -0.476   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   35                                                            
CONECT    3   35                                                            
CONECT    4   36                                                            
CONECT    5   37                                                            
CONECT    6   45                                                            
CONECT    7   46                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   44                                                       
CONECT   24   25   36                                                       
CONECT   25   24   37                                                       
CONECT   26   27   38                                                       
CONECT   27   26   40                                                       
CONECT   28   29   41                                                       
CONECT   29   28   42                                                       
CONECT   30   32   39                                                       
CONECT   31   33   43                                                       
CONECT   32   30   45                                                       
CONECT   33   31   46                                                       
CONECT   34   38   39                                                       
CONECT   35    2    3   36                                                  
CONECT   36    4   24   35                                                  
CONECT   37    5   25   41                                                  
CONECT   38   26   34   45                                                  
CONECT   39   30   34   48                                                  
CONECT   40   27   42   43                                                  
CONECT   41   28   37   46                                                  
CONECT   42   29   40   46                                                  
CONECT   43   31   40   45                                                  
CONECT   44   23   47   48                                                  
CONECT   45    6   32   38   43                                             
CONECT   46    7   33   41   42                                             
CONECT   47   44                                                            
CONECT   48   39   44                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

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3D PDB for NP0335209 (Campesteryl alpha-linolenate)
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SMILES for NP0335209 (Campesteryl alpha-linolenate)
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(C)C(C)C
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INCHI for NP0335209 (Campesteryl alpha-linolenate)
InChI=1/C46H76O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h9-10,12-13,15-16,26,35-37,39-43H,8,11,14,17-25,27-34H2,1-7H3/b10-9-,13-12-,16-15-
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View in JSmol
Synonyms
ValueSource
Campesteryl a-linolenateGenerator
Campesteryl a-linolenic acidGenerator
Campesteryl alpha-linolenic acidGenerator
Campesteryl α-linolenateGenerator
Campesteryl α-linolenic acidGenerator
Chemical FormulaC46H76O2
Average Mass661.1120 Da
Monoisotopic Mass660.58453 Da
IUPAC Name1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Traditional Name1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CAS Registry NumberNot Available
SMILES
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(C)C(C)C
InChI Identifier
InChI=1/C46H76O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h9-10,12-13,15-16,26,35-37,39-43H,8,11,14,17-25,27-34H2,1-7H3/b10-9-,13-12-,16-15-
InChI KeySOZHSICUHFFXDQ-YOILPLPUNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as steroid esters. These are compounds containing a steroid moiety which bears a carboxylic acid ester group.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassSteroid esters  
Direct ParentSteroid esters  
Alternative Parents
Substituents
  • Steroid ester
    • 

  • Delta-5-steroid
    • 

  • Octadecanoid
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP14.12ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity211.31 m³·mol⁻¹ChemAxon
Polarizability85.18 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available