NP-MRD: Showing NP-Card for 2-aminoethoxy((2r)-2-hydroxy-3-[(9z)-octadec-9-enoyloxy]propoxy)phosphinic acid (NP0313530)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 11:08:54 UTC

Updated at

2022-09-11 11:08:54 UTC

NP-MRD ID

NP0313530

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-aminoethoxy((2r)-2-hydroxy-3-[(9z)-octadec-9-enoyloxy]propoxy)phosphinic acid

Description

LysoPE(18:1(9Z)/0:0), Also known as 1-18:1-Lysope or lysope(18:1), Belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphoethanolamines. These are glycerophoethanolamines in which the glycerol is esterified with a fatty acid at O-1 position, and linked at position 3 to a phosphoethanolamine. Thus, lysope(18:1(9Z)/0:0) Is considered to be a glycerophosphoethanolamine lipid molecule. A 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-sn-glycero-3-phosphoethanolamine. LysoPE(18:1(9Z)/0:0) Is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 2-aminoethoxy((2r)-2-hydroxy-3-[(9z)-octadec-9-enoyloxy]propoxy)phosphinic acid is found in Aphis gossypii. LysoPE(18:1(9Z)/0:0) Exists in all living species, ranging from bacteria to humans.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241201422D          

 33 32  0  0  1  0            999 V2000
   19.7081  -14.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0330  -15.2244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3579  -14.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3833  -15.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6828  -15.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5062  -16.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0583  -14.8347    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.6686  -14.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4481  -15.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7335  -14.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4086  -14.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0837  -14.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7588  -14.8347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6208  -16.0337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8222  -14.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5367  -15.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2511  -14.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9656  -15.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6801  -14.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3946  -15.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1091  -14.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8235  -15.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5380  -14.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2525  -14.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9669  -15.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6814  -14.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3959  -15.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1104  -14.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8249  -15.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5394  -14.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2538  -15.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9683  -14.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9683  -13.9869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  2 14  1  1  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
  5 32  1  0  0  0  0
M  END


  Mrv0541 02241201422D          

 33 32  0  0  1  0            999 V2000
   19.7081  -14.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0330  -15.2244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3579  -14.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3833  -15.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6828  -15.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5062  -16.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0583  -14.8347    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.6686  -14.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4481  -15.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7335  -14.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4086  -14.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0837  -14.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7588  -14.8347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6208  -16.0337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8222  -14.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5367  -15.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2511  -14.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9656  -15.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6801  -14.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3946  -15.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1091  -14.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8235  -15.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5380  -14.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2525  -14.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9669  -15.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6814  -14.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3959  -15.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1104  -14.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8249  -15.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5394  -14.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2538  -15.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9683  -14.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9683  -13.9869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  2 14  1  1  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
  5 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0313530

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](O)(COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OCCN

> <INCHI_IDENTIFIER>
InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1

> <INCHI_KEY>
PYVRVRFVLRNJLY-MZMPXXGTSA-N

> <FORMULA>
C23H46NO7P

> <MOLECULAR_WEIGHT>
479.5876

> <EXACT_MASS>
479.301189343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
54.432754644655525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
4.057077099808999

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655705215902849

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8690837557474262

> <JCHEM_PKA_STRONGEST_BASIC>
9.999833383834863

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
127.73109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      36.788 -27.691   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      35.528 -28.419   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.268 -27.691   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      38.049 -28.419   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      33.008 -28.419   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      34.545 -29.874   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      39.309 -27.691   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      38.581 -26.431   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      40.036 -28.952   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      40.569 -26.964   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      41.829 -27.691   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      43.090 -26.964   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      44.350 -27.691   0.000  0.00  0.00           N+0
HETATM   14  H   UNK     0      36.625 -29.930   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       9.001 -27.649   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.335 -28.419   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.669 -27.649   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.002 -28.419   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.336 -27.649   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.670 -28.419   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.004 -27.649   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.337 -28.419   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.671 -27.649   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.005 -27.649   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.338 -28.419   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.672 -27.649   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.006 -28.419   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.339 -27.649   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.673 -28.419   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.007 -27.649   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.340 -28.419   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.674 -27.649   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      31.674 -26.109   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6   14                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   32                                                       
CONECT    6    2                                                            
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    2                                                            
CONECT   15   16                                                            
CONECT   16   15   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                                                       
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   33    5                                                  
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   64    0
END

View in JSmol

Synonyms

Value	Source
1-(9Z)-Octadecenoyl-sn-glycero-3-phosphoethanolamine zwitterion	ChEBI
1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoethanolamine	ChEBI
1-18:1-LysoPE	ChEBI
1-18:1-Lysophosphatidylethanolamine	ChEBI
1-C18:1(Omega-9)-lysophosphatidylethanolamine zwitterion	ChEBI
Lysophosphatidylethanolamine(18:1)	HMDB
Lysophosphatidylethanolamine(18:1/0:0)	HMDB
LysoPE(18:1)	HMDB
Lyso-pe(18:1/0:0)	HMDB
LPE(18:1/0:0)	HMDB
LPE(18:1)	HMDB
Lyso-pe(18:1)	HMDB
(9Z-Octadecenoyl)-lysophosphatidylethanolamine	HMDB
LysoPE(18:1/0:0)	HMDB
1-(9Z-Octadecenoyl)-2-hydroxy-sn-glycero-3-phosphoethanolamine	HMDB
1-Oleoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine	HMDB
LPE(18:1n9/0:0)	HMDB
LPE(18:1W9/0:0)	HMDB
Lyso-pe(18:1n9/0:0)	HMDB
Lyso-pe(18:1W9/0:0)	HMDB
LysoPE(18:1n9/0:0)	HMDB
LysoPE(18:1W9/0:0)	HMDB
Lysophosphatidylethanolamine(18:1n9/0:0)	HMDB
Lysophosphatidylethanolamine(18:1W9/0:0)	HMDB
1-Oleoyl-2-hydroxy-sn-glycerol-3-phosphatidyl ethanolamine	HMDB
1-Oleoylglycerophosphoethanolamine	HMDB
Oleoyl lysophosphatidylethanolamine	HMDB
(2R)-3-(((2-Aminoethoxy)(hydroxy)phosphoryl)oxy)-2-hydroxypropyl oleate	HMDB
1-Oleoyl-gpe	HMDB
1-Oleoyl-lysophosphatidylethanolamine	HMDB
1-Oleoyl-sn-glycero-3-phosphoethanolamine	HMDB
GPE(18:1(9Z))	HMDB
GPE(18:1(9Z)/0:0)	HMDB
GPE(18:1)	HMDB
GPE(18:1n9)	HMDB
GPE(18:1n9/0:0)	HMDB
GPE(18:1W9)	HMDB
GPE(18:1W9/0:0)	HMDB
LPE(18:1(9Z))	HMDB
LPE(18:1(9Z)/0:0)	HMDB
LPE(18:1n9)	HMDB
LPE(18:1W9)	HMDB
LysoPE(18:1(9Z))	HMDB
LysoPE(18:1n9)	HMDB
LysoPE(18:1W9)	HMDB
Lysophosphatidylethanolamine(18:1(9Z))	HMDB
Lysophosphatidylethanolamine(18:1(9Z)/0:0)	HMDB
Lysophosphatidylethanolamine(18:1n9)	HMDB
Lysophosphatidylethanolamine(18:1W9)	HMDB
LysoPE(18:1(9Z)/0:0)	Lipid Annotator

Chemical Formula

C₂₃H₄₆NO₇P

Average Mass

479.5876 Da

Monoisotopic Mass

479.30119 Da

IUPAC Name

(2-aminoethoxy)[(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid

Traditional Name

2-aminoethoxy(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxyphosphinic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OCCN

InChI Identifier

InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1

InChI Key

PYVRVRFVLRNJLY-MZMPXXGTSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aphis gossypii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphoethanolamines. These are glycerophoethanolamines in which the glycerol is esterified with a fatty acid at O-1 position, and linked at position 3 to a phosphoethanolamine.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoethanolamines

Direct Parent

1-acyl-sn-glycero-3-phosphoethanolamines

Alternative Parents

Substituents

1-monoacyl-sn-glycero-3-phosphoethanolamine
Phosphoethanolamine
Fatty acid ester
Dialkyl phosphate
Organic phosphoric acid derivative
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Amino acid or derivatives
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organonitrogen compound
Hydrocarbon derivative
Alcohol
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Amine
Organooxygen compound
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

1-acyl-sn-glycero-3-phosphoethanolamine (CHEBI:75168 )
Monoacylglycerophosphoethanolamines (LMGP02050004 )

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	4.69	ALOGPS
logP	4.06	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	10	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	128.31 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	127.73 m³·mol⁻¹	ChemAxon
Polarizability	54.43 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0011506

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

CPD-8355

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9547071

PDB ID

Not Available

ChEBI ID

74971

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-aminoethoxy((2r)-2-hydroxy-3-[(9z)-octadec-9-enoyloxy]propoxy)phosphinic acid (NP0313530)

MOL for NP0313530 (2-aminoethoxy((2r)-2-hydroxy-3-[(9z)-octadec-9-enoyloxy]propoxy)phosphinic acid)

3D MOL for NP0313530 (2-aminoethoxy((2r)-2-hydroxy-3-[(9z)-octadec-9-enoyloxy]propoxy)phosphinic acid)

3D SDF for NP0313530 (2-aminoethoxy((2r)-2-hydroxy-3-[(9z)-octadec-9-enoyloxy]propoxy)phosphinic acid)

3D-SDF for NP0313530 (2-aminoethoxy((2r)-2-hydroxy-3-[(9z)-octadec-9-enoyloxy]propoxy)phosphinic acid)

PDB for NP0313530 (2-aminoethoxy((2r)-2-hydroxy-3-[(9z)-octadec-9-enoyloxy]propoxy)phosphinic acid)

3D PDB for NP0313530 (2-aminoethoxy((2r)-2-hydroxy-3-[(9z)-octadec-9-enoyloxy]propoxy)phosphinic acid)

SMILES for NP0313530 (2-aminoethoxy((2r)-2-hydroxy-3-[(9z)-octadec-9-enoyloxy]propoxy)phosphinic acid)

INCHI for NP0313530 (2-aminoethoxy((2r)-2-hydroxy-3-[(9z)-octadec-9-enoyloxy]propoxy)phosphinic acid)

Structure for NP0313530 (2-aminoethoxy((2r)-2-hydroxy-3-[(9z)-octadec-9-enoyloxy]propoxy)phosphinic acid)

3D Structure for NP0313530 (2-aminoethoxy((2r)-2-hydroxy-3-[(9z)-octadec-9-enoyloxy]propoxy)phosphinic acid)