NP-MRD: Showing NP-Card for hentriacontan-12-ol (NP0282001)

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Record Information

Version

2.0

Created at

2022-09-09 08:39:48 UTC

Updated at

2022-09-09 08:39:49 UTC

NP-MRD ID

NP0282001

Secondary Accession Numbers

None

Natural Product Identification

Common Name

hentriacontan-12-ol

Description

Hentriacontan-12-ol belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. hentriacontan-12-ol is found in Psorospermum androsaemifolium. Hentriacontan-12-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241500052D          

 32 31  0  0  0  0            999 V2000
   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
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   21.6118   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.1855   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855    9.1776    0.0000 O   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
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   33.0434   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004241500052D          

 32 31  0  0  0  0            999 V2000
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   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
 20 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>
NP0282001

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C31H64O/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-31(32)29-27-25-23-21-12-10-8-6-4-2/h31-32H,3-30H2,1-2H3

> <INCHI_KEY>
JWCYAXPQYDKVQD-UHFFFAOYSA-N

> <FORMULA>
C31H64O

> <MOLECULAR_WEIGHT>
452.852

> <EXACT_MASS>
452.495716681

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
65.87316568355638

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hentriacontan-12-ol

> <ALOGPS_LOGP>
10.57

> <JCHEM_LOGP>
12.858635990666665

> <ALOGPS_LOGS>
-7.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.484172992642346

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748227330182367

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
146.1027

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hentriacontan-12-ol

> <JCHEM_VEBER_RULE>
0

$$$$

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      31.006  19.442   0.000  0.00  0.00           C+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      47.010  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  O   UNK     0      56.346  17.132   0.000  0.00  0.00           O+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  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   22                                                  
CONECT   21   20                                                            
CONECT   22   20   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

Not Available

Chemical Formula

C₃₁H₆₄O

Average Mass

452.8520 Da

Monoisotopic Mass

452.49572 Da

IUPAC Name

hentriacontan-12-ol

Traditional Name

hentriacontan-12-ol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCC(O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C31H64O/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-31(32)29-27-25-23-21-12-10-8-6-4-2/h31-32H,3-30H2,1-2H3

InChI Key

JWCYAXPQYDKVQD-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
Psorospermum androsaemifolium	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
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	10.57	ALOGPS
logP	12.86	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	18.48	ChemAxon
pKa (Strongest Basic)	-1.3	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	146.1 m³·mol⁻¹	ChemAxon
Polarizability	65.87 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for hentriacontan-12-ol (NP0282001)

MOL for NP0282001 (hentriacontan-12-ol)

3D MOL for NP0282001 (hentriacontan-12-ol)

3D SDF for NP0282001 (hentriacontan-12-ol)

3D-SDF for NP0282001 (hentriacontan-12-ol)

PDB for NP0282001 (hentriacontan-12-ol)

3D PDB for NP0282001 (hentriacontan-12-ol)

SMILES for NP0282001 (hentriacontan-12-ol)

INCHI for NP0282001 (hentriacontan-12-ol)

Structure for NP0282001 (hentriacontan-12-ol)

3D Structure for NP0282001 (hentriacontan-12-ol)