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Showing NP-Card for LysoPC(10:0) (NP0334725)

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Record Information
Version2.0
Created at2024-09-10 19:41:38 UTC
Updated at2024-09-10 19:41:39 UTC
NP-MRD IDNP0334725
Secondary Accession NumbersNone
Natural Product Identification
Common NameLysoPC(10:0)
DescriptionLysoPC(10:0/0:0), Also known as LPC(10:0/0:0) Or lysopc(10:0), Belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-1 position, and linked at position 3 to a phosphocholine. LysoPC(10:0/0:0) Is an extremely weak basic (essentially neutral) compound (based on its pKa). LysoPC(10:0/0:0) Exists in all eukaryotes, ranging from yeast to humans.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334725 (LysoPC(10:0))


  Mrv0541 02231219472D          

 28 27  0  0  1  0            999 V2000
   25.5589  -11.9822    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.2764  -11.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8416  -12.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9785  -12.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1453  -11.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9726  -12.6935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7538  -13.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2671  -11.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4277  -11.9822    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.7107  -11.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0140  -12.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8417  -11.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1450  -12.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9934  -11.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3982  -11.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6805  -12.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1153  -12.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9635  -11.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8323  -11.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2462  -12.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5496  -12.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5291  -11.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8121  -12.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2671  -11.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4073  -12.3899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.1245  -11.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6898  -11.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1614  -13.1625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4 24  1  0  0  0  0
  4 27  1  0  0  0  0
 25  7  1  6  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  1  0  0  0
M  CHG  1   9   1
M  END
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3D MOL for NP0334725 (LysoPC(10:0))

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3D SDF for NP0334725 (LysoPC(10:0))

  Mrv0541 02231219472D          

 28 27  0  0  1  0            999 V2000
   25.5589  -11.9822    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.2764  -11.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8416  -12.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9785  -12.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1453  -11.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9726  -12.6935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7538  -13.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2671  -11.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4277  -11.9822    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.7107  -11.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0140  -12.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8417  -11.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1450  -12.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9934  -11.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3982  -11.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6805  -12.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1153  -12.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9635  -11.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8323  -11.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2462  -12.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5496  -12.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5291  -11.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8121  -12.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2671  -11.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4073  -12.3899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.1245  -11.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6898  -11.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1614  -13.1625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4 24  1  0  0  0  0
  4 27  1  0  0  0  0
 25  7  1  6  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  1  0  0  0
M  CHG  1   9   1
M  END
> <DATABASE_ID>
NP0334725

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](O)(COC(=O)CCCCCCCCC)COP(O)(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C18H38NO7P/c1-5-6-7-8-9-10-11-12-18(21)24-15-17(20)16-26-27(22,23)25-14-13-19(2,3)4/h17,20H,5-16H2,1-4H3/p+1/t17-/m1/s1

> <INCHI_KEY>
SECPDKKEUKDCPG-QGZVFWFLSA-O

> <FORMULA>
C18H39NO7P

> <MOLECULAR_WEIGHT>
412.4785

> <EXACT_MASS>
412.246414119

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.527164803947564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-(decanoyloxy)-2-hydroxypropoxy][2-(trimethylazaniumyl)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-1.4746695131384124

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655609236411614

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553406136270887

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040033707844772

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
115.7894

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-decanoyllysolecithin

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334725 (LysoPC(10:0))
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PDB for NP0334725 (LysoPC(10:0))
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  P   UNK     0      47.710 -22.367   0.000  0.00  0.00           P+0
HETATM    2  O   UNK     0      49.049 -21.594   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      46.371 -23.128   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      41.026 -23.128   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      46.938 -21.028   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      48.482 -23.695   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      42.474 -24.589   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      39.699 -20.822   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      53.065 -22.367   0.000  0.00  0.00           N+1
HETATM   10  C   UNK     0      51.727 -21.594   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      52.293 -23.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      53.838 -21.028   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      54.404 -23.128   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      50.388 -22.367   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.343 -22.367   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.004 -23.128   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.682 -23.128   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.665 -22.367   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.020 -22.367   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.326 -23.128   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      38.359 -23.128   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.988 -22.367   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      27.649 -23.128   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      39.699 -22.367   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      43.694 -23.128   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      45.032 -22.367   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      42.354 -22.367   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0      45.101 -24.570   0.000  0.00  0.00           H+0
CONECT    1    2    3    5    6                                             
CONECT    2    1   14                                                       
CONECT    3    1   26                                                       
CONECT    4   24   27                                                       
CONECT    5    1                                                            
CONECT    6    1                                                            
CONECT    7   25                                                            
CONECT    8   24                                                            
CONECT    9   10   11   12   13                                             
CONECT   10    9   14                                                       
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    9                                                            
CONECT   14    2   10                                                       
CONECT   15   16   17                                                       
CONECT   16   15   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   24                                                       
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24    4    8   21                                                  
CONECT   25    7   26   27   28                                             
CONECT   26    3   25                                                       
CONECT   27    4   25                                                       
CONECT   28   25                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

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3D PDB for NP0334725 (LysoPC(10:0))
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SMILES for NP0334725 (LysoPC(10:0))
[H][C@@](O)(COC(=O)CCCCCCCCC)COP(O)(=O)OCC[N+](C)(C)C
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INCHI for NP0334725 (LysoPC(10:0))
InChI=1S/C18H38NO7P/c1-5-6-7-8-9-10-11-12-18(21)24-15-17(20)16-26-27(22,23)25-14-13-19(2,3)4/h17,20H,5-16H2,1-4H3/p+1/t17-/m1/s1
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Synonyms
ValueSource
1-Capryl-2-lysophosphatidylcholineHMDB
1-Capryl-L-alpha-phosphorylcholineHMDB
1-Decanoyl-sn-glycero-3-phosphocholineHMDB
1-Decanoyl-sn-glycerol-3-phosphorylcholineHMDB
1-DecanoyllysolecithinHMDB
Decanoyl lysolecithinHMDB
LPC(10:0/0:0)HMDB
LyPC(10:0)HMDB
LyPC(10:0/0:0)HMDB
Lysophosphatidylcholine(10:0)HMDB
Lysophosphatidylcholine(10:0/0:0)HMDB
LysoPIC(10:0/0:0)HMDB
1-Animal fats-glycero-3-phosphocholineHMDB
LPC(10:0)HMDB
1-Decanoic acid-glycero-3-phosphocholineHMDB
LysoPC(10:0)HMDB
LysoPC(10:0/0:0)Lipid Annotator, HMDB
1-DecanoylglycerophosphocholineHMDB
Chemical FormulaC18H39NO7P
Average Mass412.4785 Da
Monoisotopic Mass412.24641 Da
IUPAC Name[(2R)-3-(decanoyloxy)-2-hydroxypropoxy][2-(trimethylazaniumyl)ethoxy]phosphinic acid
Traditional Name1-decanoyllysolecithin
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCC)COP(O)(=O)OCC[N+](C)(C)C
InChI Identifier
InChI=1S/C18H38NO7P/c1-5-6-7-8-9-10-11-12-18(21)24-15-17(20)16-26-27(22,23)25-14-13-19(2,3)4/h17,20H,5-16H2,1-4H3/p+1/t17-/m1/s1
InChI KeySECPDKKEUKDCPG-QGZVFWFLSA-O
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-1 position, and linked at position 3 to a phosphocholine.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassGlycerophospholipids  
Sub ClassGlycerophosphocholines  
Direct Parent1-acyl-sn-glycero-3-phosphocholines  
Alternative Parents
Substituents
  • 1-acyl-sn-glycero-3-phosphocholine
    • 

  • Phosphocholine
    • 

  • Fatty acid ester
    • 

  • Dialkyl phosphate
    • 

  • Organic phosphoric acid derivative
    • 

  • Phosphoric acid ester
    • 

  • Fatty acyl
    • 

  • Alkyl phosphate
    • 

  • Tetraalkylammonium salt
    • 

  • Quaternary ammonium salt
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic salt
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • Alcohol
    • 

  • Organic cation
    • 

  • 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
logP-0.69ALOGPS
logP-1.5ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area102.29 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity115.79 m³·mol⁻¹ChemAxon
Polarizability45.53 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0003752  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB023221  
KNApSAcK IDNot Available
Chemspider ID4473396  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5313971  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available