NP-MRD: Showing NP-Card for squalane (NP0255678)

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Record Information

Version

1.0

Created at

2022-09-07 20:14:57 UTC

Updated at

2022-09-07 20:14:57 UTC

NP-MRD ID

NP0255678

Secondary Accession Numbers

None

Natural Product Identification

Common Name

squalane

Description

Squalane, also known as perhydrosqualene, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. squalane is found in Porella cordaeana and Tessaria integrifolia. Squalane is possibly neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161501422D          

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M  END

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M  END


  Mrv1533004161501422D          

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 12 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
 18 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
 23 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
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0255678

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3

> <INCHI_KEY>
PRAKJMSDJKAYCZ-UHFFFAOYSA-N

> <FORMULA>
C30H62

> <MOLECULAR_WEIGHT>
422.826

> <EXACT_MASS>
422.485151996

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
60.293918919594844

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,10,15,19,23-hexamethyltetracosane

> <ALOGPS_LOGP>
10.43

> <JCHEM_LOGP>
12.855488440666665

> <ALOGPS_LOGS>
-8.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
139.5178

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.74e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
squalane

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      20.433  13.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.766  15.647   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.101  15.647   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      32.436  15.647   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.770  14.107   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      39.104  11.797   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      44.439  11.797   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      51.107  14.107   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      49.774  11.797   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

View in JSmol

Synonyms

Value	Source
Perhydrosqualene	MeSH

Chemical Formula

C₃₀H₆₂

Average Mass

422.8260 Da

Monoisotopic Mass

422.48515 Da

IUPAC Name

2,6,10,15,19,23-hexamethyltetracosane

Traditional Name

squalane

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C

InChI Identifier

InChI=1S/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3

InChI Key

PRAKJMSDJKAYCZ-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
Porella cordaeana	LOTUS Database	35616633
Tessaria integrifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Branched alkanes

Substituents

Triterpenoid
Branched alkane
Acyclic alkane
Saturated hydrocarbon
Alkane
Hydrocarbon
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	10.43	ALOGPS
logP	12.86	ChemAxon
logS	-8	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	139.52 m³·mol⁻¹	ChemAxon
Polarizability	60.29 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

DB11420

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

Squalane

METLIN ID

Not Available

PubChem Compound

8089

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for squalane (NP0255678)

MOL for NP0255678 (squalane)

3D MOL for NP0255678 (squalane)

3D SDF for NP0255678 (squalane)

3D-SDF for NP0255678 (squalane)

PDB for NP0255678 (squalane)

3D PDB for NP0255678 (squalane)

SMILES for NP0255678 (squalane)

INCHI for NP0255678 (squalane)

Structure for NP0255678 (squalane)

3D Structure for NP0255678 (squalane)