NP-MRD: Showing NP-Card for triacont-21-en-1-ol (NP0311368)

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Record Information

Version

2.0

Created at

2022-09-11 07:19:03 UTC

Updated at

2022-09-11 07:19:03 UTC

NP-MRD ID

NP0311368

Secondary Accession Numbers

None

Natural Product Identification

Common Name

triacont-21-en-1-ol

Description

Triacont-21-en-1-ol 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. triacont-21-en-1-ol is found in Nasutitermes ephratae. Triacont-21-en-1-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251506102D          

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M  END

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M  END


  Mrv1533004251506102D          

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  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  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>
NP0311368

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C30H60O/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/h9-10,31H,2-8,11-30H2,1H3

> <INCHI_KEY>
ZLXAXDHVXCLBHB-UHFFFAOYSA-N

> <FORMULA>
C30H60O

> <MOLECULAR_WEIGHT>
436.809

> <EXACT_MASS>
436.464416552

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
63.485766903403814

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
triacont-21-en-1-ol

> <ALOGPS_LOGP>
10.64

> <JCHEM_LOGP>
12.002185579333332

> <ALOGPS_LOGS>
-7.69

> <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>
142.8775

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.92e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triacont-21-en-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       6.120  12.773   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.453  12.003   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.787  12.773   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.121  12.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.454  12.773   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.788  12.003   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.122  12.773   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.455  12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.789  12.773   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.123  12.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.456  12.773   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.126  12.773   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.127  12.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      35.460  12.773   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      46.130  12.773   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                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₆₀O

Average Mass

436.8090 Da

Monoisotopic Mass

436.46442 Da

IUPAC Name

triacont-21-en-1-ol

Traditional Name

triacont-21-en-1-ol

CAS Registry Number

Not Available

SMILES

CCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C30H60O/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/h9-10,31H,2-8,11-30H2,1H3

InChI Key

ZLXAXDHVXCLBHB-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Nasutitermes ephratae	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

Not Available

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	10.64	ALOGPS
logP	12	ChemAxon
logS	-7.7	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	27	ChemAxon
Refractivity	142.88 m³·mol⁻¹	ChemAxon
Polarizability	63.49 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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86255568

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for triacont-21-en-1-ol (NP0311368)

MOL for NP0311368 (triacont-21-en-1-ol)

3D MOL for NP0311368 (triacont-21-en-1-ol)

3D SDF for NP0311368 (triacont-21-en-1-ol)

3D-SDF for NP0311368 (triacont-21-en-1-ol)

PDB for NP0311368 (triacont-21-en-1-ol)

3D PDB for NP0311368 (triacont-21-en-1-ol)

SMILES for NP0311368 (triacont-21-en-1-ol)

INCHI for NP0311368 (triacont-21-en-1-ol)

Structure for NP0311368 (triacont-21-en-1-ol)

3D Structure for NP0311368 (triacont-21-en-1-ol)