MiMeDB: Showing metabocard for 1-hexadecyl-2-palmitoyl-glycero-3-phosphoethanolamine (MMDBc0047894)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:47:56 UTC

Update Date

2022-09-01 02:00:41 UTC

Metabolite ID

MMDBc0047894

Metabolite Identification

Common Name

1-hexadecyl-2-palmitoyl-glycero-3-phosphoethanolamine

Description

1-hexadecyl-2-palmitoyl-glycero-3-phosphoethanolamine belongs to the class of organic compounds known as 1-alkyl,2-acylglycerophosphoethanolamines. These are glycerophosphoethanolamines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O2-position, and one alkyl chain attached through an ether linkage at the O1-position. 1-hexadecyl-2-palmitoyl-glycero-3-phosphoethanolamine is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1572001311619552D          

 46 45  0  0  0  0            999 V2000
   -6.1830    0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4685    1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7540    0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0396    1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3251    0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6106    1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817    1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672    0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2472    1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761    1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906    0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050    1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8195    0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340    1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340    2.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484    0.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484    0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340   -0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8195    0.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050   -0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906    0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761   -0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2472   -0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672    0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817   -0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6106   -0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3251    0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0396   -0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7540    0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4685   -0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1830    0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8975   -0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6119    0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9629   -0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6774    0.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4081    0.1606    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.3568    0.9054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4366   -0.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2319    0.2050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6053    0.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4291    0.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8026    1.7207    0.0000 N   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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 19 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 43  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END


  Mrv1572001311619552D          

 46 45  0  0  0  0            999 V2000
   -6.1830    0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4685    1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7540    0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0396    1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3251    0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6106    1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817    1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672    0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2472    1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761    1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906    0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050    1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8195    0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340    1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340    2.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484    0.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484    0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340   -0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8195    0.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050   -0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906    0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761   -0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2472   -0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672    0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817   -0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6106   -0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3251    0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0396   -0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7540    0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4685   -0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1830    0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8975   -0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6119    0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9629   -0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6774    0.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4081    0.1606    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.3568    0.9054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4366   -0.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2319    0.2050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6053    0.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4291    0.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8026    1.7207    0.0000 N   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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 19 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 43  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047894

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C37H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-42-34-36(35-44-46(40,41)43-33-31-38)45-37(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36H,3-35,38H2,1-2H3,(H,40,41)

> <INCHI_KEY>
NRMPAIZEDWJYJB-UHFFFAOYSA-N

> <FORMULA>
C37H76NO7P

> <MOLECULAR_WEIGHT>
677.989

> <EXACT_MASS>
677.535940789

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
84.90254733978301

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[2-(hexadecanoyloxy)-3-(hexadecyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.65

> <JCHEM_LOGP>
10.831710954878481

> <ALOGPS_LOGS>
-6.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688038418317845

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362307

> <JCHEM_POLAR_SURFACE_AREA>
117.31

> <JCHEM_REFRACTIVITY>
191.2493

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.81e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2-(hexadecanoyloxy)-3-(hexadecyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-JAN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-JAN-16         0                                  
HETATM    1  C   UNK     0     -11.542   1.792   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.208   2.562   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.874   1.792   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.541   2.562   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.207   1.792   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.873   2.562   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.540   1.792   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.206   2.562   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.872   1.792   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.461   2.562   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.795   1.792   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.129   2.562   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.462   1.792   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.796   2.562   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.130   1.792   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.463   2.562   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.463   4.102   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       9.797   1.792   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.797   0.252   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.463  -0.518   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.130   0.252   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.796  -0.518   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.462   0.252   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.129  -0.518   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.795   0.252   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.461  -0.518   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.872   0.252   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.206  -0.518   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.540   0.252   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.873  -0.518   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.207   0.252   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.541  -0.518   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.874   0.252   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.208  -0.518   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.542   0.252   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -12.875  -0.518   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -14.209   0.252   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.131  -0.518   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.464   0.252   0.000  0.00  0.00           O+0
HETATM   40  P   UNK     0      13.828   0.300   0.000  0.00  0.00           P+0
HETATM   41  O   UNK     0      13.733   1.690   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      13.882  -1.064   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      15.366   0.383   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      16.063   1.756   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.601   1.839   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      18.298   3.212   0.000  0.00  0.00           N+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                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   38                                                  
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                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   19   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   43   41   42                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   90    0
END

Synonyms

Not Available

Molecular Formula

C₃₇H₇₆NO₇P

Average Mass

677.989

Monoisotopic Mass

677.535940789

IUPAC Name

(2-aminoethoxy)[2-(hexadecanoyloxy)-3-(hexadecyloxy)propoxy]phosphinic acid

Traditional Name

2-aminoethoxy(2-(hexadecanoyloxy)-3-(hexadecyloxy)propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C37H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-42-34-36(35-44-46(40,41)43-33-31-38)45-37(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36H,3-35,38H2,1-2H3,(H,40,41)

InChI Key

NRMPAIZEDWJYJB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-alkyl,2-acylglycerophosphoethanolamines. These are glycerophosphoethanolamines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O2-position, and one alkyl chain attached through an ether linkage at the O1-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoethanolamines

Direct Parent

1-alkyl,2-acylglycerophosphoethanolamines

Alternative Parents

Substituents

1-alkyl,2-acylglycerophosphoethanolamine
Phosphoethanolamine
Fatty acid ester
Dialkyl phosphate
Glycerol ether
Organic phosphoric acid derivative
Phosphoric acid ester
Fatty acyl
Alkyl phosphate
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Organic oxide
Carbonyl group
Primary aliphatic amine
Organopnictogen compound
Organic nitrogen compound
Amine
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	9.8e-05 g/L	ALOGPS
logP	8.65	ALOGPS
logP	10.83	ChemAxon
logS	-6.8	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	117.31 Å²	ChemAxon
Rotatable Bond Count	39	ChemAxon
Refractivity	191.25 m³·mol⁻¹	ChemAxon
Polarizability	84.9 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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9020112000-690eef57fc48c4cb165e	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9020011000-721df98ff45c667b0be2	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9070031000-56ce0a2a8e9feb1bbf9b	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05dl-2260509000-63ec8a45970fd370974f	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004l-9540202000-0868a8970951afb1f3a1	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9120000000-03e7f05c4139c9ce5890	2016-09-14	View Spectrum

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

Metabolic Reactions

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
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9547044

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for 1-hexadecyl-2-palmitoyl-glycero-3-phosphoethanolamine (MMDBc0047894)

MOL for #<Metabolite:0x00007fece19acfd8>

3D MOL for #<Metabolite:0x00007fece19acfd8>

3D SDF for #<Metabolite:0x00007fece19acfd8>

3D-SDF for #<Metabolite:0x00007fece19acfd8>

PDB for #<Metabolite:0x00007fece19acfd8>

3D PDB for #<Metabolite:0x00007fece19acfd8>

SMILES for #<Metabolite:0x00007fece19acfd8>

INCHI for #<Metabolite:0x00007fece19acfd8>

Structure for #<Metabolite:0x00007fece19acfd8>

3D Structure for #<Metabolite:0x00007fece19acfd8>