NP-MRD: Showing NP-Card for Hentriacontanol (NP0046948)

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Record Information

Version

2.0

Created at

2022-03-17 20:32:08 UTC

Updated at

2022-03-17 20:32:08 UTC

NP-MRD ID

NP0046948

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hentriacontanol

Description

Hentriacontanol, also known as melissylalkohol, belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, hentriacontanol is considered to be a fatty alcohol lipid molecule. Hentriacontanol is found in Actiniopteris australis, Adenia cissampeloides, Agave sisalana , Buxus wallichiana, Cassia javanica, Chamaecrista pumila, Corydalis heterocarpa, Curculigo orchioides, Dichrostachys cinerea, Diospyros lotus, Geum elatum, Gmelina arborea, Micromelum minutum, Platanus orientalis, Prosopis glandulosa, Prunus laurocerasus, Rhizophora apiculata, Rhododendron barbatum, Senegalia modesta, Spermacoce articularis, Triticum aestivum , Vitex negundo, Xylocarpus granatum and Zaleya pentandra. Hentriacontanol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241221422D          

 32 31  0  0  0  0            999 V2000
   15.8961  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447  -10.4151    0.0000 O   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  1  0  0  0  0
 28 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
M  END


  Mrv0541 02241221422D          

 32 31  0  0  0  0            999 V2000
   15.8961  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447  -10.4151    0.0000 O   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  1  0  0  0  0
 28 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
M  END
> <DATABASE_ID>
NP0046948

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C31H64O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32/h32H,2-31H2,1H3

> <INCHI_KEY>
ROOBHHSRWJOKSH-UHFFFAOYSA-N

> <FORMULA>
C31H64O

> <MOLECULAR_WEIGHT>
452.8393

> <EXACT_MASS>
452.49571667

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
66.65190389254977

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hentriacontan-1-ol

> <ALOGPS_LOGP>
10.58

> <JCHEM_LOGP>
12.808675901

> <ALOGPS_LOGS>
-7.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096606376

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
146.3619

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
n-hentriacontanol

> <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      29.673 -18.672   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.006 -19.442   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.340 -18.672   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      33.674 -19.442   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      35.007 -18.672   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      36.341 -19.442   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      37.675 -18.672   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      39.008 -19.442   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      40.342 -18.672   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      41.676 -19.442   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      43.009 -18.672   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      44.343 -19.442   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      45.677 -18.672   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      47.011 -19.442   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      48.344 -18.672   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      49.678 -19.442   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      51.012 -18.672   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      52.345 -19.442   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      53.679 -18.672   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      55.013 -19.442   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      56.346 -18.672   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      57.680 -19.442   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      59.014 -18.672   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      60.347 -19.442   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      61.681 -18.672   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      63.015 -19.442   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      64.348 -18.672   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      65.682 -19.442   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      67.016 -18.672   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      68.349 -19.442   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      69.683 -18.672   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      71.017 -19.442   0.000  0.00  0.00           O+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                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END

View in JSmol

Synonyms

Value	Source
1-Hentriacontanol	ChEBI
Melissylalkohol	ChEBI
Myricylalkohol	ChEBI
Myrizylalkohol	ChEBI
N-Hentriacontanol	ChEBI

Chemical Formula

C₃₁H₆₄O

Average Mass

452.8393 Da

Monoisotopic Mass

452.49572 Da

IUPAC Name

hentriacontan-1-ol

Traditional Name

n-hentriacontanol

CAS Registry Number

544-86-5

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C31H64O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32/h32H,2-31H2,1H3

InChI Key

ROOBHHSRWJOKSH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Actiniopteris australis	LOTUS Database	35616633
Adenia cissampeloides	LOTUS Database	35616633
Agave sisalana	Plant	KNApSAcK
Buxus wallichiana	LOTUS Database	35616633
Cassia javanica	LOTUS Database	35616633
Chamaecrista pumila	LOTUS Database	35616633
Corydalis heterocarpa	LOTUS Database	35616633
Curculigo orchioides	LOTUS Database	35616633
Dichrostachys cinerea	LOTUS Database	35616633
Diospyros lotus	LOTUS Database	35616633
Geum elatum	LOTUS Database	35616633
Gmelina arborea	LOTUS Database	35616633
Micromelum minutum	LOTUS Database	35616633
Piper nigrum L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Platanus orientalis	LOTUS Database	35616633
Prosopis glandulosa	LOTUS Database	35616633
Prunus laurocerasus	LOTUS Database	35616633
Rhizophora apiculata	LOTUS Database	35616633
Rhododendron barbatum	LOTUS Database	35616633
Senegalia modesta	LOTUS Database	35616633
Spermacoce articularis	LOTUS Database	35616633
Triticum aestivum	Plant	KNApSAcK
Vitex negundo	LOTUS Database	35616633
Xylocarpus granatum	LOTUS Database	35616633
Zaleya pentandra	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

primary alcohol (CHEBI:27640 )
Fatty alcohols (LMFA05000096 )

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	10.58	ALOGPS
logP	12.81	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-2	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	29	ChemAxon
Refractivity	146.36 m³·mol⁻¹	ChemAxon
Polarizability	66.65 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB006629

KNApSAcK ID

C00001252

Chemspider ID

Not Available

KEGG Compound ID

C08378

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

68345

PDB ID

Not Available

ChEBI ID

27640

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Hentriacontanol (NP0046948)

MOL for NP0046948 (Hentriacontanol)

3D MOL for NP0046948 (Hentriacontanol)

3D SDF for NP0046948 (Hentriacontanol)

3D-SDF for NP0046948 (Hentriacontanol)

PDB for NP0046948 (Hentriacontanol)

3D PDB for NP0046948 (Hentriacontanol)

SMILES for NP0046948 (Hentriacontanol)

INCHI for NP0046948 (Hentriacontanol)

Structure for NP0046948 (Hentriacontanol)

3D Structure for NP0046948 (Hentriacontanol)