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

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 04:24:23 UTC

Update Date

2025-10-07 16:06:04 UTC

Metabolite ID

MMDBc0012999

Metabolite Identification

Common Name

1-O-TBSA-2-O-palmitoyl-sn-phospholipid

Description

1-O-TBSA-2-O-palmitoyl-sn-phospholipid is a phospholipid. There is limited literature available on this metabolite, indicating that further research may be necessary to fully understand its biological significance and potential applications.

Structure

MOL SDF PDB SMILES InChI


  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
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 11  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 18  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 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
 38 36  1  0  0  0  0
 39 31  1  0  0  0  0
 40 32  1  0  0  0  0
 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


  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
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 11  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 18  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 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
 38 36  1  0  0  0  0
 39 31  1  0  0  0  0
 40 32  1  0  0  0  0
 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

$$$$

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

Synonyms

Not Available

Molecular Formula

C₄₀H₈₀NO₈P

Average Mass

734.053

Monoisotopic Mass

733.562155538

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not 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 Key

DKXLAGNEXVNABN-XPSQVAKYSA-N

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoethanolamines

Direct Parent

Phosphatidylethanolamines

Alternative Parents

Substituents

Diacylglycero-3-phosphoethanolamine
Phosphoethanolamine
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Fatty acyl
Alkyl phosphate
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Primary aliphatic amine
Organic oxygen compound
Organic nitrogen compound
Amine
Carbonyl group
Hydrocarbon derivative
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Diacylglycerophosphoethanolamines (LMGP02010357 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	5.7e-05 g/L	ALOGPS
logP	8.64	ALOGPS
logP	11.63	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	10	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	134.38 Å²	ChemAxon
Rotatable Bond Count	41	ChemAxon
Refractivity	204.75 m³·mol⁻¹	ChemAxon
Polarizability	90.71 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	251.3
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	90.7
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	1057.1
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	1326.2
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	1642.7
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	396.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	4772.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	346.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	255.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	1128.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	507.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	195.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	356.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	8.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-23	548.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	989.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	694.2
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	2769.0
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	3098.4

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	1-O-TBSA-2-O-palmitoyl-sn-phospholipid_TMS_1	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC[C@H](C)CCCCCCCC)COP(=O)(OCCN)O[Si](C)(C)C	standard non polar	2025-10-23	2334.06
Gas Chromatography	1-O-TBSA-2-O-palmitoyl-sn-phospholipid_TMS_2	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC[C@H](C)CCCCCCCC)COP(=O)(O)OCCN[Si](C)(C)C	standard non polar	2025-10-23	1311.66
Gas Chromatography	1-O-TBSA-2-O-palmitoyl-sn-phospholipid_TMS_3	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC[C@H](C)CCCCCCCC)COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	3446.88
Gas Chromatography	1-O-TBSA-2-O-palmitoyl-sn-phospholipid_TMS_4	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC[C@H](C)CCCCCCCC)COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	3146.0
Gas Chromatography	1-O-TBSA-2-O-palmitoyl-sn-phospholipid_TMS_1	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC[C@H](C)CCCCCCCC)COP(=O)(OCCN)O[Si](C)(C)C	standard polar	2025-10-23	560.519
Gas Chromatography	1-O-TBSA-2-O-palmitoyl-sn-phospholipid_TMS_2	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC[C@H](C)CCCCCCCC)COP(=O)(O)OCCN[Si](C)(C)C	standard polar	2025-10-23	1522.65
Gas Chromatography	1-O-TBSA-2-O-palmitoyl-sn-phospholipid_TMS_3	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC[C@H](C)CCCCCCCC)COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	4317.59
Gas Chromatography	1-O-TBSA-2-O-palmitoyl-sn-phospholipid_TMS_4	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC[C@H](C)CCCCCCCC)COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	1542.53

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Actinobacteria	1	Human	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24842046

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44256609

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

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

MOL for #<Metabolite:0x00007f9aac3d4868>

3D MOL for #<Metabolite:0x00007f9aac3d4868>

3D SDF for #<Metabolite:0x00007f9aac3d4868>

3D-SDF for #<Metabolite:0x00007f9aac3d4868>

PDB for #<Metabolite:0x00007f9aac3d4868>

3D PDB for #<Metabolite:0x00007f9aac3d4868>

SMILES for #<Metabolite:0x00007f9aac3d4868>

INCHI for #<Metabolite:0x00007f9aac3d4868>

Structure for #<Metabolite:0x00007f9aac3d4868>

3D Structure for #<Metabolite:0x00007f9aac3d4868>