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Showing NP-Card for (2E,7R,11R)-2-Phyten-1-ol (NP0333971)

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Record Information
Version2.0
Created at2024-09-09 21:29:40 UTC
Updated at2024-09-09 21:29:40 UTC
NP-MRD IDNP0333971
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2E,7R,11R)-2-Phyten-1-ol
DescriptionPhytol is a key acyclic diterpene alcohol that is a precursor for vitamins E and K1. Phytol is an extremely common terpenoid, found in all plants esterified to Chlorophyll to confer lipid solubility[citation needed].; Phytol is a natural linear diterpene alcohol which is used in the preparation of vitamins E and K1. It is also a decomposition product of chlorophyll. It is an oily liquid that is nearly insoluble in water, but soluble in most organic solvents. -- Wikipedia
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333971 ((2E,7R,11R)-2-Phyten-1-ol)


  Mrv2104 05252300012D          

 22 21  0  0  0  0            999 V2000
   -5.5539   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
M  END
Download

3D MOL for NP0333971 ((2E,7R,11R)-2-Phyten-1-ol)

Download
3D SDF for NP0333971 ((2E,7R,11R)-2-Phyten-1-ol)

  Mrv2104 05252300012D          

 22 21  0  0  0  0            999 V2000
   -5.5539   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333971

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CO)=C(\C)CCCC(C)CCCC(C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+

> <INCHI_KEY>
BOTWFXYSPFMFNR-HMMYKYKNNA-N

> <FORMULA>
C20H40O

> <MOLECULAR_WEIGHT>
296.539

> <EXACT_MASS>
296.307915908

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
40.608807580922445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3,7,11,15-tetramethylhexadec-2-en-1-ol

> <JCHEM_LOGP>
7.038550290000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.330030451338093

> <JCHEM_PKA_STRONGEST_BASIC>
-2.217044680584718

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
96.23729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
phytol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0333971 ((2E,7R,11R)-2-Phyten-1-ol)
Download
PDB for NP0333971 ((2E,7R,11R)-2-Phyten-1-ol)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0     -10.367  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.034  -3.025   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.699  -3.025   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.636  -3.025   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.970  -3.025   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.366  -4.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.032  -4.565   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.303  -4.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.033  -5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.365  -5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.302  -5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.969  -5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.637  -5.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.304  -5.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.638  -4.565   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.034  -4.565   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.699  -4.565   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.636  -4.565   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.970  -4.565   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.638  -3.025   0.000  0.00  0.00           O+0
HETATM   22  H   UNK     0       8.304  -6.875   0.000  0.00  0.00           H+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5   20                                                            
CONECT    6    9   10                                                       
CONECT    7   11   12                                                       
CONECT    8   13   14                                                       
CONECT    9    6   17                                                       
CONECT   10    6   18                                                       
CONECT   11    7   18                                                       
CONECT   12    7   19                                                       
CONECT   13    8   19                                                       
CONECT   14    8   20                                                       
CONECT   15   22   16   20                                                  
CONECT   16   15   21                                                       
CONECT   17    1    2    9                                                  
CONECT   18    3   10   11                                                  
CONECT   19    4   12   13                                                  
CONECT   20    5   14   15                                                  
CONECT   21   16                                                            
CONECT   22   15                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

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3D PDB for NP0333971 ((2E,7R,11R)-2-Phyten-1-ol)
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SMILES for NP0333971 ((2E,7R,11R)-2-Phyten-1-ol)
[H]\C(CO)=C(\C)CCCC(C)CCCC(C)CCCC(C)C
Download
INCHI for NP0333971 ((2E,7R,11R)-2-Phyten-1-ol)
InChI=1/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+
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SynonymsNot Available
Chemical FormulaC20H40O
Average Mass296.5390 Da
Monoisotopic Mass296.30792 Da
IUPAC Name(2E)-3,7,11,15-tetramethylhexadec-2-en-1-ol
Traditional Namephytol
CAS Registry NumberNot Available
SMILES
[H]\C(CO)=C(\C)CCCC(C)CCCC(C)CCCC(C)C
InChI Identifier
InChI=1/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+
InChI KeyBOTWFXYSPFMFNR-HMMYKYKNNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassDiterpenoids  
Direct ParentAcyclic diterpenoids  
Alternative Parents
Substituents
  • Acyclic diterpenoid
    • 

  • Long chain fatty alcohol
    • 

  • Fatty alcohol
    • 

  • Fatty acyl
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP7.04ChemAxon
pKa (Strongest Acidic)16.33ChemAxon
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity96.24 m³·mol⁻¹ChemAxon
Polarizability40.61 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available