NP-MRD: Showing NP-Card for Triacontanol (NP0046614)

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Record Information

Version

2.0

Created at

2022-03-17 20:08:46 UTC

Updated at

2022-03-17 20:08:46 UTC

NP-MRD ID

NP0046614

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Triacontanol

Description

Triacontanol, also known as myricyl alcohol, 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, triacontanol is considered to be a fatty alcohol lipid molecule. Triacontanol is found in Abies spectabilis, Vachellia pennatula, Acacia suma, Achyranthes bidentata , Apocynum venetum, Ardisia arborescens, Ardisia elliptica, Arisaema triphyllum, Arundo donax, Averrhoa carambola , Bauhinia forficata, Brassica oleracea , Camellia sinensis, Capparis decidua, Capparis spinosa, Chamaecrista kleinii, Cistanche deserticola , Clausena dunniana, Convolvulus microphyllus, Cornus capitata, Crataegus monogyna, Crinum amabile, Croton californicus, Delavaya toxocarpa, Elephantopus scaber, Eleutherococcus trifoliatus, Ephedra sinica , Conyza blinii, Eucalyptus robusta, Eucalyptus tereticornis, Eucommia ulmoides , Euphorbia dendroides, Euphorbia dracunculoides, Euphorbia hirta, Euphorbia micractina, Euphorbia rothiana, Fagonia cretica, Heterophragma adenophyllum, Gymnosporia montana, Gynura japonica, Haplophyllum bucharicum, Hellenia speciosa, Hibiscus cannabinus, Hypericum perforatum, Hypericum wightianum, Inula grantioides, Iresine diffusa, Lantana camara, Leptopus chinensis, Litsea acutivena, Lonicera fulvotomentosa, Lonicera quinquelocularis, Mandragora officinarum, Mansoa alliacea, Melia azedarach, Melicope broadbentiana, Mucuna pruriens, Nanodea muscosa, Origanum vulgare , Phyllanthus niruri, Phyllanthus urinaria, Piper mullesua, Piper schmidtii, Pluchea arguta, Prosopis glandulosa, Prunus laurocerasus, Rhizophora apiculata, Sambucus nigra, Santalum album , Scutellaria lateriflora, Cassia alata , Senna didymobotrya, Senna petersiana, Smallanthus maculatus, Solanum torvum, Solanum tuberosum , Solidago sempervirens, Stellaria media, Styrax officinalis, Tecomella undulata, Tephrosia strigosa, Trachyrhamphus serratus, Trifolium repens , Triticum aestivum , Triticum turgidum, Vachellia jacquemontii, Viburnum jucundum, Xanthium strumarium and Xylocarpus granatum. Triacontanol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

  Mrv0541 02241221292D          

 31 30  0  0  0  0            999 V2000
   16.6105  -10.4151    0.0000 O   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 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  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
M  END

  Mrv0541 02241221292D          

 31 30  0  0  0  0            999 V2000
   16.6105  -10.4151    0.0000 O   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 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  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
M  END
> <DATABASE_ID>
NP0046614

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C30H62O/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/h31H,2-30H2,1H3

> <INCHI_KEY>
REZQBEBOWJAQKS-UHFFFAOYSA-N

> <FORMULA>
C30H62O

> <MOLECULAR_WEIGHT>
438.8127

> <EXACT_MASS>
438.480066606

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
64.41043387154907

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
triacontan-1-ol

> <ALOGPS_LOGP>
10.47

> <JCHEM_LOGP>
12.364107236

> <ALOGPS_LOGS>
-7.59

> <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>
141.7609

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triacontanol

> <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  O   UNK     0      31.006 -19.442   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      32.340 -18.672   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.674 -19.442   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      35.007 -18.672   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      36.341 -19.442   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      37.675 -18.672   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      39.008 -19.442   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      40.342 -18.672   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      41.676 -19.442   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      43.009 -18.672   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      44.343 -19.442   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      45.677 -18.672   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      47.011 -19.442   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      48.344 -18.672   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      49.678 -19.442   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      51.012 -18.672   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      52.345 -19.442   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      53.679 -18.672   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      55.013 -19.442   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      56.346 -18.672   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      57.680 -19.442   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      59.014 -18.672   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      60.347 -19.442   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      61.681 -18.672   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      63.015 -19.442   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      64.348 -18.672   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      65.682 -19.442   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      67.016 -18.672   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      68.349 -19.442   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      69.683 -18.672   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      71.017 -19.442   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                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END

View in JSmol

Synonyms

Value	Source
1-Triacontanol	ChEBI
Melissyl alcohol	ChEBI
Myricyl alcohol	ChEBI
N-Triacontanol	ChEBI
Triacontyl alcohol	ChEBI
1-Triacontanol, aluminum salt	MeSH
Triacontanol	MeSH

Chemical Formula

C₃₀H₆₂O

Average Mass

438.8127 Da

Monoisotopic Mass

438.48007 Da

IUPAC Name

triacontan-1-ol

Traditional Name

triacontanol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C30H62O/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/h31H,2-30H2,1H3

InChI Key

REZQBEBOWJAQKS-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50.18 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Abies spectabilis	LOTUS Database	35616633
Acacia pennatula	LOTUS Database	35616633
Acacia suma	LOTUS Database	35616633
Achyranthes bidentata	Plant	KNApSAcK
Apocynum venetum	LOTUS Database	35616633
Ardisia arborescens	Plant	KNApSAcK
Ardisia elliptica	LOTUS Database	35616633
Arisaema triphyllum	LOTUS Database	35616633
Arundo donax	LOTUS Database	35616633
Averrhoa carambola	Plant	KNApSAcK
Bauhinia forficata	LOTUS Database	35616633
Brassica oleracea	Plant	KNApSAcK
Camellia sinensis	LOTUS Database	35616633
Capparis decidua	LOTUS Database	35616633
Capparis spinosa	LOTUS Database	35616633
Chamaecrista kleinii	LOTUS Database	35616633
Cistanche deserticola	Plant	KNApSAcK
Clausena dunniana	LOTUS Database	35616633
Convolvulus microphyllus	LOTUS Database	35616633
Coriandrum sativum L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Cornus capitata	LOTUS Database	35616633
Crataegus monogyna	LOTUS Database	35616633
Crinum amabile	LOTUS Database	35616633
Croton californicus	LOTUS Database	35616633
Cymbopogon citratus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Delavaya toxocarpa	LOTUS Database	35616633
Elephantopus scaber	LOTUS Database	35616633
Eleutherococcus trifoliatus	LOTUS Database	35616633
Ephedra sinica	Plant	KNApSAcK
Eschenbachia blinii	Plant	KNApSAcK
Eucalyptus robusta	LOTUS Database	35616633
Eucalyptus tereticornis	LOTUS Database	35616633
Eucommia ulmoides	Plant	KNApSAcK
Euphorbia dendroides	LOTUS Database	35616633
Euphorbia dracunculoides	LOTUS Database	35616633
Euphorbia hirta	LOTUS Database	35616633
Euphorbia micractina	LOTUS Database	35616633
Euphorbia rothiana	LOTUS Database	35616633
Fagonia cretica	LOTUS Database	35616633
Fernandoa adenophylla	LOTUS Database	35616633
Gossypium	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Gymnosporia montana	LOTUS Database	35616633
Gynura japonica	LOTUS Database	35616633
Haplophyllum bucharicum	LOTUS Database	35616633
Hellenia speciosa	LOTUS Database	35616633
Hibiscus cannabinus	LOTUS Database	35616633
Hypericum perforatum	LOTUS Database	35616633
Hypericum wightianum	LOTUS Database	35616633
Inula grantioides	LOTUS Database	35616633
Iresine diffusa	LOTUS Database	35616633
Lantana camara	LOTUS Database	35616633
Leptopus chinensis	LOTUS Database	35616633
Litsea acutivena	LOTUS Database	35616633
Lonicera fulvotomentosa	LOTUS Database	35616633
Lonicera quinquelocularis	Plant	KNApSAcK
Malus pumila	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Mandragora officinarum	LOTUS Database	35616633
Mansoa alliacea	LOTUS Database	35616633
Melia azedarach	LOTUS Database	35616633
Melicope broadbentiana	Plant	KNApSAcK
Mucuna pruriens	LOTUS Database	35616633
Nanodea muscosa	LOTUS Database	35616633
Origanum vulgare	Plant	KNApSAcK
Phyllanthus niruri	LOTUS Database	35616633
Phyllanthus urinaria	LOTUS Database	35616633
Piper mullesua	LOTUS Database	35616633
Piper schmidtii	LOTUS Database	35616633
Pluchea arguta	LOTUS Database	35616633
Prosopis glandulosa	LOTUS Database	35616633
Prunus laurocerasus	LOTUS Database	35616633
Rhizophora apiculata	LOTUS Database	35616633
Sambucus nigra	LOTUS Database	35616633
Santalum album	Plant	KNApSAcK
Scutellaria lateriflora	LOTUS Database	35616633
Senna alata	Plant	KNApSAcK
Senna didymobotrya	LOTUS Database	35616633
Senna petersiana	LOTUS Database	35616633
Smallanthus maculatus	LOTUS Database	35616633
Solanum torvum	LOTUS Database	35616633
Solanum tuberosum	Plant	KNApSAcK
Solidago sempervirens	LOTUS Database	35616633
Stellaria media	LOTUS Database	35616633
Styrax officinalis	LOTUS Database	35616633
Tecomella undulata	LOTUS Database	35616633
Tephrosia strigosa	LOTUS Database	35616633
Trachyrhamphus serratus	LOTUS Database	35616633
Trifolium repens	Plant	KNApSAcK
Triticum aestivum	Plant	KNApSAcK
Triticum turgidum	LOTUS Database	35616633
Vachellia jacquemontii	LOTUS Database	35616633
Viburnum jucundum	LOTUS Database	35616633
Xanthium strumarium	LOTUS Database	35616633
Xylocarpus granatum	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

long-chain primary fatty alcohol (CHEBI:28409 )
fatty alcohol 30:0 (CHEBI:28409 )
Fatty alcohols (LMFA05000006 )
a long-chain alcohol (CPD-7877 )
a primary alcohol (CPD-7877 )
a fatty alcohol (CPD-7877 )

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	10.47	ALOGPS
logP	12.36	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	28	ChemAxon
Refractivity	141.76 m³·mol⁻¹	ChemAxon
Polarizability	64.41 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

FDB005206

KNApSAcK ID

C00001269

Chemspider ID

Not Available

KEGG Compound ID

C08392

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Triacontanol

METLIN ID

Not Available

PubChem Compound

68972

PDB ID

Not Available

ChEBI ID

28409

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Triacontanol (NP0046614)

MOL for NP0046614 (Triacontanol)

3D MOL for NP0046614 (Triacontanol)

3D SDF for NP0046614 (Triacontanol)

3D-SDF for NP0046614 (Triacontanol)

PDB for NP0046614 (Triacontanol)

3D PDB for NP0046614 (Triacontanol)

SMILES for NP0046614 (Triacontanol)

INCHI for NP0046614 (Triacontanol)

Structure for NP0046614 (Triacontanol)

3D Structure for NP0046614 (Triacontanol)