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Showing NP-Card for (6e)-1-[(2s)-2,3-dihydroxypropoxy]octadec-6-en-5-one (NP0222810)

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Record Information
Version2.0
Created at2022-09-06 00:44:25 UTC
Updated at2022-09-06 00:44:25 UTC
NP-MRD IDNP0222810
Secondary Accession NumbersNone
Natural Product Identification
Common Name(6e)-1-[(2s)-2,3-dihydroxypropoxy]octadec-6-en-5-one
DescriptionNiphatenone A belongs to the class of organic compounds known as monoalkylglycerols. These are glycerolipids containing exactly one aliphatic chain linked to the glycerol moiety. This chain is the only one linked to the glycerol. (6e)-1-[(2s)-2,3-dihydroxypropoxy]octadec-6-en-5-one is found in Niphates digitalis. Based on a literature review very few articles have been published on Niphatenone A.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0222810 ((6e)-1-[(2s)-2,3-dihydroxypropoxy]octadec-6-en-5-one)


  Mrv1652309062202442D          

 25 24  0  0  1  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    7.8079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2381    8.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671    8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671    9.0454    0.0000 O   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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
Download

3D MOL for NP0222810 ((6e)-1-[(2s)-2,3-dihydroxypropoxy]octadec-6-en-5-one)

Download
3D SDF for NP0222810 ((6e)-1-[(2s)-2,3-dihydroxypropoxy]octadec-6-en-5-one)

  Mrv1652309062202442D          

 25 24  0  0  1  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    7.8079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2381    8.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671    8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671    9.0454    0.0000 O   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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0222810

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCC\C=C\C(=O)CCCCOC[C@@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-15-20(23)16-13-14-17-25-19-21(24)18-22/h12,15,21-22,24H,2-11,13-14,16-19H2,1H3/b15-12+/t21-/m0/s1

> <INCHI_KEY>
VGUITKYMOARRMS-NKSQBSFPSA-N

> <FORMULA>
C21H40O4

> <MOLECULAR_WEIGHT>
356.547

> <EXACT_MASS>
356.292659768

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
45.284401627614855

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6E)-1-[(2S)-2,3-dihydroxypropoxy]octadec-6-en-5-one

> <JCHEM_LOGP>
5.17057857

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.565284452722953

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.641531717338566

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968192564802573

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
105.28959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6E)-1-[(2S)-2,3-dihydroxypropoxy]octadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0222810 ((6e)-1-[(2s)-2,3-dihydroxypropoxy]octadec-6-en-5-one)
Download
PDB for NP0222810 ((6e)-1-[(2s)-2,3-dihydroxypropoxy]octadec-6-en-5-one)
HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       6.573   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.577   5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.910   6.105   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      25.244   5.335   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      23.910   7.645   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.244   8.415   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.244   9.955   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.578  10.725   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      26.578  12.265   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      27.912  13.035   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      27.912  14.575   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      26.578  15.345   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      29.245  15.345   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      29.245  16.885   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   16                                                  
CONECT   15   14                                                            
CONECT   16   14   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   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

Download
3D PDB for NP0222810 ((6e)-1-[(2s)-2,3-dihydroxypropoxy]octadec-6-en-5-one)
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SMILES for NP0222810 ((6e)-1-[(2s)-2,3-dihydroxypropoxy]octadec-6-en-5-one)
CCCCCCCCCCC\C=C\C(=O)CCCCOC[C@@H](O)CO
Download
INCHI for NP0222810 ((6e)-1-[(2s)-2,3-dihydroxypropoxy]octadec-6-en-5-one)
InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-15-20(23)16-13-14-17-25-19-21(24)18-22/h12,15,21-22,24H,2-11,13-14,16-19H2,1H3/b15-12+/t21-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC21H40O4
Average Mass356.5470 Da
Monoisotopic Mass356.29266 Da
IUPAC Name(6E)-1-[(2S)-2,3-dihydroxypropoxy]octadec-6-en-5-one
Traditional Name(6E)-1-[(2S)-2,3-dihydroxypropoxy]octadec-6-en-5-one
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCC\C=C\C(=O)CCCCOC[C@@H](O)CO
InChI Identifier
InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-15-20(23)16-13-14-17-25-19-21(24)18-22/h12,15,21-22,24H,2-11,13-14,16-19H2,1H3/b15-12+/t21-/m0/s1
InChI KeyVGUITKYMOARRMS-NKSQBSFPSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Niphates digitalisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monoalkylglycerols. These are glycerolipids containing exactly one aliphatic chain linked to the glycerol moiety. This chain is the only one linked to the glycerol.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassGlycerolipids  
Sub ClassMonoradylglycerols  
Direct ParentMonoalkylglycerols  
Alternative Parents
Substituents
  • Monoalkylglycerol
    • 

  • 1-o-alkylglycerol
    • 

  • Glycerol ether
    • 

  • Acryloyl-group
    • 

  • Alpha,beta-unsaturated ketone
    • 

  • Enone
    • 

  • 1,2-diol
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Dialkyl ether
    • 

  • Ether
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Primary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Organic oxide
    • 

  • 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
logP5.17ChemAxon
pKa (Strongest Acidic)13.64ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity105.29 m³·mol⁻¹ChemAxon
Polarizability45.28 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID28289769  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound56945465  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]