Showing metabocard for PE(19:0cycv8c/14:0(3-OH)) (MMDBc0031313)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 00:44:02 UTC
Update Date2022-08-31 18:08:57 UTC
Metabolite IDMMDBc0031313
Metabolite Identification
Common NamePE(19:0cycv8c/14:0(3-OH))
DescriptionPE(19:0cycv8c/14:0(3-OH)) is a phosphatidylethanolamine. It is a glycerophospholipid in which a phosphorylethanolamine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphoethanolamines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 atoms. PE(19:0cycv8c/14:0(3-OH)), in particular, consists of one heptadec-11-12-cyclo-anoyl chain to the C-1 atom, and one 3-hydroxytetradecanoyl to the C-2 atom. While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PEs are neutral zwitterions at physiological pH. They mostly have palmitic or stearic acid on carbon 1 and a long chain unsaturated fatty acid (e.g. 18:2, 20:4 and 22:6) on carbon 2. PE synthesis can occur via two pathways. The first requires that ethanolamine be activated by phosphorylation and then coupled to CDP. The ethanolamine is then transferred from CDP-ethanolamine to phosphatidic acid to yield PE. The second involves the decarboxylation of PS.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f92065ce820>

PE(19:0cycv8c/14:0(3-OH))
  Mrv1652309191822482D          

 50 50  0  0  0  0            999 V2000
   19.3840   -5.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7089   -5.9136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0338   -5.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0592   -5.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3587   -5.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1821   -6.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7342   -5.5239    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.3445   -4.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1240   -6.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4094   -5.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0845   -5.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7596   -5.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4347   -5.5239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2967   -6.7229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6441   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6441   -4.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9300   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2159   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5017   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7876   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0735   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3594   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6453   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9311   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2170   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5029   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7888   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0746   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3605   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6464   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9323   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2182   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5040   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4676   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4676   -7.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7535   -6.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0394   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0394   -7.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3252   -6.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6111   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8970   -6.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1829   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4688   -6.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7546   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0405   -6.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3264   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6123   -6.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8981   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1840   -6.6926    0.0000 C   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
  5 15  1  0  0  0  0
  2 14  1  1  0  0  0
 35  6  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 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
 26 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
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  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
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f92065ce820>

Download
3D SDF for #<Metabolite:0x00007f92065ce820>
PE(19:0cycv8c/14:0(3-OH))
  Mrv1652309191822482D          

 50 50  0  0  0  0            999 V2000
   19.3840   -5.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7089   -5.9136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0338   -5.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0592   -5.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3587   -5.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1821   -6.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7342   -5.5239    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.3445   -4.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1240   -6.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4094   -5.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0845   -5.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7596   -5.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4347   -5.5239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2967   -6.7229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6441   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6441   -4.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9300   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2159   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5017   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7876   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0735   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3594   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6453   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9311   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2170   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5029   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7888   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0746   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3605   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6464   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9323   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2182   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5040   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4676   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4676   -7.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7535   -6.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0394   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0394   -7.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3252   -6.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6111   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8970   -6.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1829   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4688   -6.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7546   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0405   -6.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3264   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6123   -6.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8981   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1840   -6.6926    0.0000 C   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
  5 15  1  0  0  0  0
  2 14  1  1  0  0  0
 35  6  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 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
 26 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
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  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
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031313

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCC1CC1CCCCCC)(COP(O)(=O)OCCN)OC(=O)CC(O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C38H74NO9P/c1-3-5-7-9-10-11-14-17-21-25-35(40)30-38(42)48-36(32-47-49(43,44)46-28-27-39)31-45-37(41)26-22-18-15-12-13-16-20-24-34-29-33(34)23-19-8-6-4-2/h33-36,40H,3-32,39H2,1-2H3,(H,43,44)/t33?,34?,35?,36-/m1/s1

> <INCHI_KEY>
WNUNOTPYWVJTGL-VUCGXSAYSA-N

> <FORMULA>
C38H74NO9P

> <MOLECULAR_WEIGHT>
719.982

> <EXACT_MASS>
719.510119965

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
86.53625095479698

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-2-[(3-hydroxytetradecanoyl)oxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.06

> <JCHEM_LOGP>
8.88584791670294

> <ALOGPS_LOGS>
-6.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.000097951546987

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003132175717

> <JCHEM_PKA_STRONGEST_BASIC>
9.999924995081619

> <JCHEM_POLAR_SURFACE_AREA>
154.60999999999999

> <JCHEM_REFRACTIVITY>
195.21340000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-2-[(3-hydroxytetradecanoyl)oxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f92065ce820>
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PDB for #<Metabolite:0x00007f92065ce820>
HEADER    PROTEIN                                 19-SEP-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PE(19:0cycv8c/14:0(3-OH))                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-SEP-18         0                                  
HETATM    1  C   UNK     0      36.183 -10.311   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.923 -11.039   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.663 -10.311   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      37.444 -11.039   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      32.403 -11.039   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      33.940 -12.494   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      38.704 -10.311   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      37.976  -9.051   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      39.431 -11.571   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      39.964  -9.584   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      41.224 -10.311   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      42.485  -9.584   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      43.745 -10.311   0.000  0.00  0.00           N+0
HETATM   14  H   UNK     0      36.021 -12.549   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      31.069 -10.269   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      31.069  -8.829   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      29.736 -11.040   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.403 -10.269   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.070 -11.040   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.737 -10.269   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.404 -11.040   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.071 -10.269   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.738 -11.040   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.405 -10.269   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.072 -11.040   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.739 -10.269   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.406 -11.040   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.073 -10.269   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.740 -11.040   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.407 -10.269   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.074 -11.040   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.741 -10.269   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.408 -11.040   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.075 -10.269   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      32.606 -13.264   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      32.606 -14.704   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      31.273 -12.493   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      29.940 -13.264   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      29.940 -14.704   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      28.607 -12.493   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      27.274 -13.264   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.941 -12.493   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.608 -13.264   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.275 -12.493   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.942 -13.264   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.609 -12.493   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      19.276 -13.264   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      17.943 -12.493   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.610 -13.264   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      15.277 -12.493   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6   14                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   15                                                       
CONECT    6    2   35                                                       
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    5   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   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   28                                                  
CONECT   27   26   28                                                       
CONECT   28   27   26   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35    6   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  100    0
END

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3D PDB for #<Metabolite:0x00007f92065ce820>
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SMILES for #<Metabolite:0x00007f92065ce820>
[H][C@@](COC(=O)CCCCCCCCCC1CC1CCCCCC)(COP(O)(=O)OCCN)OC(=O)CC(O)CCCCCCCCCCC
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INCHI for #<Metabolite:0x00007f92065ce820>
InChI=1S/C38H74NO9P/c1-3-5-7-9-10-11-14-17-21-25-35(40)30-38(42)48-36(32-47-49(43,44)46-28-27-39)31-45-37(41)26-22-18-15-12-13-16-20-24-34-29-33(34)23-19-8-6-4-2/h33-36,40H,3-32,39H2,1-2H3,(H,43,44)/t33?,34?,35?,36-/m1/s1
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SynonymsNot Available
Molecular FormulaC38H74NO9P
Average Mass719.982
Monoisotopic Mass719.510119965
IUPAC Name(2-aminoethoxy)[(2R)-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-2-[(3-hydroxytetradecanoyl)oxy]propoxy]phosphinic acid
Traditional Name2-aminoethoxy((2R)-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-2-[(3-hydroxytetradecanoyl)oxy]propoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCC1CC1CCCCCC)(COP(O)(=O)OCCN)OC(=O)CC(O)CCCCCCCCCCC
InChI Identifier
InChI=1S/C38H74NO9P/c1-3-5-7-9-10-11-14-17-21-25-35(40)30-38(42)48-36(32-47-49(43,44)46-28-27-39)31-45-37(41)26-22-18-15-12-13-16-20-24-34-29-33(34)23-19-8-6-4-2/h33-36,40H,3-32,39H2,1-2H3,(H,43,44)/t33?,34?,35?,36-/m1/s1
InChI KeyWNUNOTPYWVJTGL-VUCGXSAYSA-N