NP-MRD: Showing NP-Card for Isopentacosane (NP0044957)

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Record Information

Version

2.0

Created at

2022-03-10 18:51:47 UTC

Updated at

2022-03-10 22:21:27 UTC

NP-MRD ID

NP0044957

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isopentacosane

Description

2-MethylTetracosane or Isopentacosane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, Isopentacosane is considered to be a hydrocarbon lipid molecule. Isopentacosane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Isopentacosane is the methylated derivative in position two of tetracosane. Tetracosane is an unbranched alkane hydrocarbon with the structural formula H3C(CH2)22CH3. Tetracosane has 14,490,245 thoeretical constitutional isomers and 252,260,276 possible stereoisomers. Isopentacosane has been detected, but not quantified in hop (Humulus lupus) and orange (Citrus sinensis) oil. Isopentacosane is also one of the hydrocarbons known to occur in Cannabis sativa plants (PMID: 6991645 ).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 77 76  0  0  0  0  0  0  0  0999 V2000
   -9.7488   -0.9536    1.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5537   -0.5305    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1163    0.8659    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8941    1.3721    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5677    0.7718    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3385   -0.6321    0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8998   -1.1035    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6229   -1.0094   -1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3360   -1.4445   -1.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581   -0.8103   -1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781   -0.7571    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1796   -0.1183    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533   -0.8640   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992   -0.2060   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    1.1923   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537    1.9289   -0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6231    1.2921   -1.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7987    2.1859   -1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2036    2.5080    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7293    1.6381    1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1238    0.5063    1.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7788   -0.7713    1.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878   -1.5757    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9377   -1.9552    1.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5714   -1.0426   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8044   -1.3852    2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0061   -0.1059    2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4888   -1.7802    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0780   -1.2653   -0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6458   -0.5309   -0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9634    1.5551    0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0790    1.0583   -1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8479    2.4917    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9897    1.4370    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4630    0.8887   -0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7509    1.4441    0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3361   -0.6781    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0158   -1.3674    0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2195   -0.6204    1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9570   -2.2104    0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7449    0.0931   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4780   -1.4821   -1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907   -2.5684   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362   -1.4226   -2.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650   -1.4186   -1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9322    0.2026   -1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1966   -0.0171    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6111   -1.7088    0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800   -0.1171    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116    0.9080   -0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412   -0.8539   -1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844   -1.9399   -0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0053   -0.8115   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990   -0.1761    0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107    1.7979   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054    1.2214   -1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151    1.9507    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060    2.9499   -1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3143    1.3611   -2.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532    0.2383   -1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6615    1.8371   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5057    3.1458   -1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3911    3.2054    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0245    3.3564   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0317    2.3532    1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8093    1.3529    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1202    0.8887    2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6673    0.2745    2.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8949   -0.8306    0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502   -1.4549    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4135   -2.5673    0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5065   -2.7444    2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3361   -1.0931    2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7874   -2.3950    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999   -0.4327   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5705   -0.5779   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8991   -1.9437   -1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 24 72  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  0
 25 76  1  0
 25 77  1  0
M  END


  Mrv1652303202019022D          

 25 24  0  0  0  0            999 V2000
   10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  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
 24 23  1  0  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 25 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044957

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H52/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(2)3/h25H,4-24H2,1-3H3

> <INCHI_KEY>
YNQOGIZOCQEUJR-UHFFFAOYSA-N

> <FORMULA>
C25H52

> <MOLECULAR_WEIGHT>
352.6804

> <EXACT_MASS>
352.406901664

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
52.39395834090471

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyltetracosane

> <ALOGPS_LOGP>
10.57

> <JCHEM_LOGP>
11.420392958999999

> <ALOGPS_LOGS>
-7.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
116.77479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.23e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyltetracosane

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      20.433  13.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      51.107  14.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      49.774  11.797   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.771  14.107   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2   25                                                            
CONECT    3   25                                                            
CONECT    4    1    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    2    3   24                                                  
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

View in JSmol

Synonyms

Value	Source
Tetracosane, 2-methyl	HMDB

Chemical Formula

C₂₅H₅₂

Average Mass

352.6804 Da

Monoisotopic Mass

352.40690 Da

IUPAC Name

2-methyltetracosane

Traditional Name

2-methyltetracosane

CAS Registry Number

1560-78-7

SMILES

CCCCCCCCCCCCCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C25H52/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(2)3/h25H,4-24H2,1-3H3

InChI Key

YNQOGIZOCQEUJR-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cannabis sativa	NULL	Not Available
Cryptotermes brevis	LOTUS Database	35616633
Plantago ovata	LOTUS Database	35616633
Reticulitermes flavipes	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Branched alkanes

Alternative Parents

Not Available

Substituents

Branched alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Hydrocarbons (LMFA11000352 )

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	10.57	ALOGPS
logP	11.42	ChemAxon
logS	-7.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	116.77 m³·mol⁻¹	ChemAxon
Polarizability	52.39 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0031069

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB003071

KNApSAcK ID

Not Available

Chemspider ID

459700

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

527459

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Isopentacosane (NP0044957)

MOL for NP0044957 (Isopentacosane )

3D MOL for NP0044957 (Isopentacosane )

3D SDF for NP0044957 (Isopentacosane )

3D-SDF for NP0044957 (Isopentacosane )

PDB for NP0044957 (Isopentacosane )

3D PDB for NP0044957 (Isopentacosane )

SMILES for NP0044957 (Isopentacosane )

INCHI for NP0044957 (Isopentacosane )

Structure for NP0044957 (Isopentacosane )

3D Structure for NP0044957 (Isopentacosane )