Showing metabocard for 1-O-TBSA-2-O-palmitoyl-sn-phospholipid (MMDBc0012999)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 04:24:23 UTC
Update Date2022-08-31 06:35:27 UTC
Metabolite IDMMDBc0012999
Metabolite Identification
Common Name1-O-TBSA-2-O-palmitoyl-sn-phospholipid
Description1-((R)-10-methyloctadecanoyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine belongs to the class of organic compounds known as phosphatidylethanolamines. These are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety through ester linkages. Thus, 1-((R)-10-methyloctadecanoyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine is considered to be a glycerophosphoethanolamine lipid molecule. 1-((R)-10-methyloctadecanoyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f46e00cb588>


  Mrv1652305152106242D          

 52 51  0  0  1  0            999 V2000
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6690    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9532    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9545    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2400    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5256    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8111    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0966    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3822    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6677    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2387    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6026    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9532    5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5230    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    8.9052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901    7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    8.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8401    7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    6.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    7.4763    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.6677    5.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
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  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
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 14 13  1  0  0  0  0
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 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 34 33  1  0  0  0  0
 37  3  1  6  0  0  0
 37 29  1  0  0  0  0
 37 30  1  0  0  0  0
 38 35  1  0  0  0  0
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 39 31  1  0  0  0  0
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 41 33  1  0  0  0  0
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 43 40  2  0  0  0  0
 46 35  1  0  0  0  0
 46 39  1  0  0  0  0
 47 34  1  0  0  0  0
 48 36  1  0  0  0  0
 38 49  1  6  0  0  0
 49 40  1  0  0  0  0
 50 44  1  0  0  0  0
 50 45  2  0  0  0  0
 50 47  1  0  0  0  0
 50 48  1  0  0  0  0
 37 51  1  1  0  0  0
 38 52  1  6  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f46e00cb588>

Download
3D SDF for #<Metabolite:0x00007f46e00cb588>

  Mrv1652305152106242D          

 52 51  0  0  1  0            999 V2000
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6690    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9532    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9545    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2400    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5256    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8111    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0966    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3822    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6677    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2387    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6026    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9532    5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5230    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    8.9052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901    7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    8.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8401    7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    6.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    7.4763    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.6677    5.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
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 18 17  1  0  0  0  0
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 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
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 25 21  1  0  0  0  0
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 27 23  1  0  0  0  0
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 31 27  1  0  0  0  0
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 34 33  1  0  0  0  0
 37  3  1  6  0  0  0
 37 29  1  0  0  0  0
 37 30  1  0  0  0  0
 38 35  1  0  0  0  0
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 41 33  1  0  0  0  0
 42 39  2  0  0  0  0
 43 40  2  0  0  0  0
 46 35  1  0  0  0  0
 46 39  1  0  0  0  0
 47 34  1  0  0  0  0
 48 36  1  0  0  0  0
 38 49  1  6  0  0  0
 49 40  1  0  0  0  0
 50 44  1  0  0  0  0
 50 45  2  0  0  0  0
 50 47  1  0  0  0  0
 50 48  1  0  0  0  0
 37 51  1  1  0  0  0
 38 52  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0012999

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(CCCCCCCC)CCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H80NO8P/c1-4-6-8-10-12-13-14-15-16-17-18-24-28-32-40(43)49-38(36-48-50(44,45)47-34-33-41)35-46-39(42)31-27-23-20-19-22-26-30-37(3)29-25-21-11-9-7-5-2/h37-38H,4-36,41H2,1-3H3,(H,44,45)/t37-,38-/m1/s1

> <INCHI_KEY>
DKXLAGNEXVNABN-XPSQVAKYSA-N

> <FORMULA>
C40H80NO8P

> <MOLECULAR_WEIGHT>
734.053

> <EXACT_MASS>
733.562155538

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
90.70511054249565

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-(hexadecanoyloxy)-3-{[(10R)-10-methyloctadecanoyl]oxy}propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.64

> <JCHEM_LOGP>
11.62707178547009

> <ALOGPS_LOGS>
-7.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
204.7545

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.66e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-(hexadecanoyloxy)-3-{[(10R)-10-methyloctadecanoyl]oxy}propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f46e00cb588>
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PDB for #<Metabolite:0x00007f46e00cb588>
HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      13.503   9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      62.849  10.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      52.179  11.646   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      61.515   9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      60.181  10.106   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      58.848   9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      57.514  10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      46.845  10.106   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      45.511   9.336   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      56.180   9.336   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      48.178   9.336   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      44.177  10.106   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      54.847  10.106   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      49.512  10.106   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      42.844   9.336   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      30.840  10.106   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      53.513   9.336   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      50.846   9.336   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      41.510  10.106   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.992  15.289   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.532  15.289   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      37.509   9.336   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      36.175  11.646   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      52.179  10.106   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      36.175  10.106   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      40.176   9.336   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      30.222  16.623   0.000  0.00  0.00           N+0
HETATM   42  O   UNK     0      40.176   7.796   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      33.508  11.646   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      36.382  13.956   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      34.842  15.496   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      38.843  10.106   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      33.302  13.956   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      34.842  12.416   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      34.842   9.336   0.000  0.00  0.00           O+0
HETATM   50  P   UNK     0      34.842  13.956   0.000  0.00  0.00           P+0
HETATM   51  H   UNK     0      53.513  10.876   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      37.509  10.876   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   37                                                            
CONECT    4    1    6                                                       
CONECT    5    2    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   21                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   24                                                       
CONECT   19   20   22                                                       
CONECT   20   19   23                                                       
CONECT   21   11   25                                                       
CONECT   22   19   26                                                       
CONECT   23   20   27                                                       
CONECT   24   18   28                                                       
CONECT   25   21   29                                                       
CONECT   26   22   30                                                       
CONECT   27   23   31                                                       
CONECT   28   24   32                                                       
CONECT   29   25   37                                                       
CONECT   30   26   37                                                       
CONECT   31   27   39                                                       
CONECT   32   28   40                                                       
CONECT   33   34   41                                                       
CONECT   34   33   47                                                       
CONECT   35   38   46                                                       
CONECT   36   38   48                                                       
CONECT   37    3   29   30   51                                             
CONECT   38   35   36   49   52                                             
CONECT   39   31   42   46                                                  
CONECT   40   32   43   49                                                  
CONECT   41   33                                                            
CONECT   42   39                                                            
CONECT   43   40                                                            
CONECT   44   50                                                            
CONECT   45   50                                                            
CONECT   46   35   39                                                       
CONECT   47   34   50                                                       
CONECT   48   36   50                                                       
CONECT   49   38   40                                                       
CONECT   50   44   45   47   48                                             
CONECT   51   37                                                            
CONECT   52   38                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  102    0
END

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3D PDB for #<Metabolite:0x00007f46e00cb588>
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SMILES for #<Metabolite:0x00007f46e00cb588>
[H][C@@](C)(CCCCCCCC)CCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC
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INCHI for #<Metabolite:0x00007f46e00cb588>
InChI=1S/C40H80NO8P/c1-4-6-8-10-12-13-14-15-16-17-18-24-28-32-40(43)49-38(36-48-50(44,45)47-34-33-41)35-46-39(42)31-27-23-20-19-22-26-30-37(3)29-25-21-11-9-7-5-2/h37-38H,4-36,41H2,1-3H3,(H,44,45)/t37-,38-/m1/s1
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SynonymsNot Available
Molecular FormulaC40H80NO8P
Average Mass734.053
Monoisotopic Mass733.562155538
IUPAC Name(2-aminoethoxy)[(2R)-2-(hexadecanoyloxy)-3-{[(10R)-10-methyloctadecanoyl]oxy}propoxy]phosphinic acid
Traditional Name2-aminoethoxy((2R)-2-(hexadecanoyloxy)-3-{[(10R)-10-methyloctadecanoyl]oxy}propoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(CCCCCCCC)CCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C40H80NO8P/c1-4-6-8-10-12-13-14-15-16-17-18-24-28-32-40(43)49-38(36-48-50(44,45)47-34-33-41)35-46-39(42)31-27-23-20-19-22-26-30-37(3)29-25-21-11-9-7-5-2/h37-38H,4-36,41H2,1-3H3,(H,44,45)/t37-,38-/m1/s1
InChI KeyDKXLAGNEXVNABN-XPSQVAKYSA-N