Np mrd loader

Showing NP-Card for pentacosyl docosanoate (NP0286894)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-09 15:41:57 UTC
Updated at2022-09-09 15:41:57 UTC
NP-MRD IDNP0286894
Secondary Accession NumbersNone
Natural Product Identification
Common Namepentacosyl docosanoate
DescriptionPentacosyl docosanoate belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position. pentacosyl docosanoate is found in Chlorophytum arundinaceum. Pentacosyl docosanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0286894 (pentacosyl docosanoate)


  Mrv1533004241513492D          

 49 48  0  0  0  0            999 V2000
   25.7961   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5105   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2250   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9395   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6539   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3684   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0829   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7974   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5118   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2263   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9408   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6552   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3697   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0842   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7987   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5131   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2276   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9421   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6565   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3710   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0855   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7999   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5144   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2289   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9434   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6578   16.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.3723   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3723   14.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.0868   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8012   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5157   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.2302   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.9447   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.6591   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.3736   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.0881   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.8025   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.5170   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.2315   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.9460   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.6604   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.3749   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.0894   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.8038   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.5183   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.2328   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.9473   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.6617   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.3762   16.1309    0.0000 C   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
  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
  7  8  1  0  0  0  0
  8  9  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
 12 13  1  0  0  0  0
 13 14  1  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
 21 22  1  0  0  0  0
 22 23  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  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 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
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
Download

3D MOL for NP0286894 (pentacosyl docosanoate)

Download
3D SDF for NP0286894 (pentacosyl docosanoate)

  Mrv1533004241513492D          

 49 48  0  0  0  0            999 V2000
   25.7961   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5105   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2250   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9395   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6539   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3684   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0829   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7974   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5118   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2263   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9408   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6552   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3697   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0842   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7987   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5131   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2276   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9421   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6565   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3710   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0855   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7999   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5144   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2289   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9434   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6578   16.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.3723   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3723   14.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.0868   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8012   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5157   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.2302   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.9447   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.6591   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.3736   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.0881   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.8025   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.5170   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.2315   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.9460   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.6604   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.3749   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.0894   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.8038   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.5183   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.2328   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.9473   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.6617   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.3762   16.1309    0.0000 C   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
  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
  7  8  1  0  0  0  0
  8  9  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
 12 13  1  0  0  0  0
 13 14  1  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
 21 22  1  0  0  0  0
 22 23  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  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 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
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0286894

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H94O2/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-49-47(48)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h3-46H2,1-2H3

> <INCHI_KEY>
HSXVHAPZNKZODX-UHFFFAOYSA-N

> <FORMULA>
C47H94O2

> <MOLECULAR_WEIGHT>
691.267

> <EXACT_MASS>
690.725382267

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
100.60916839670199

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentacosyl docosanoate

> <ALOGPS_LOGP>
11.28

> <JCHEM_LOGP>
19.72972980333333

> <ALOGPS_LOGS>
-7.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0327278744240385

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
219.95329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentacosyl docosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0286894 (pentacosyl docosanoate)
Download
PDB for NP0286894 (pentacosyl docosanoate)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      48.153  29.341   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      49.486  30.111   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      50.820  29.341   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      52.154  30.111   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      53.487  29.341   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      54.821  30.111   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      56.155  29.341   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      57.488  30.111   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      58.822  29.341   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      60.156  30.111   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      61.489  29.341   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      62.823  30.111   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      64.157  29.341   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      65.490  30.111   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      66.824  29.341   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      68.158  30.111   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      69.492  29.341   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      70.825  30.111   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      72.159  29.341   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      73.493  30.111   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      74.826  29.341   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      76.160  30.111   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      77.494  29.341   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      78.827  30.111   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      80.161  29.341   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      81.495  30.111   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      82.828  29.341   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      82.828  27.801   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      84.162  30.111   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      85.496  29.341   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      86.829  30.111   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      88.163  29.341   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      89.497  30.111   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      90.830  29.341   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      92.164  30.111   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      93.498  29.341   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      94.831  30.111   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      96.165  29.341   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      97.499  30.111   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      98.832  29.341   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     100.166  30.111   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     101.500  29.341   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     102.833  30.111   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     104.167  29.341   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     105.501  30.111   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     106.835  29.341   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     108.168  30.111   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     109.502  29.341   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     110.836  30.111   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    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   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   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   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   96    0
END

Download
3D PDB for NP0286894 (pentacosyl docosanoate)
Download
SMILES for NP0286894 (pentacosyl docosanoate)
CCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC
Download
INCHI for NP0286894 (pentacosyl docosanoate)
InChI=1S/C47H94O2/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-49-47(48)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h3-46H2,1-2H3
Download
View in JSmol
Synonyms
ValueSource
Pentacosyl docosanoic acidGenerator
Chemical FormulaC47H94O2
Average Mass691.2670 Da
Monoisotopic Mass690.72538 Da
IUPAC Namepentacosyl docosanoate
Traditional Namepentacosyl docosanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C47H94O2/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-49-47(48)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h3-46H2,1-2H3
InChI KeyHSXVHAPZNKZODX-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Chlorophytum arundinaceumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentWax monoesters  
Alternative Parents
Substituents
  • Wax monoester skeleton
    • 

  • Fatty alcohol ester
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP11.28ALOGPS
logP19.73ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count45ChemAxon
Refractivity219.95 m³·mol⁻¹ChemAxon
Polarizability100.61 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 References
  1. LOTUS database [Link]