Showing metabocard for PE-NMe2(10:0/26:1(9Z)) (MMDBc0045640)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 13:58:17 UTC
Update Date2022-09-01 01:17:57 UTC
Metabolite IDMMDBc0045640
Metabolite Identification
Common NamePE-NMe2(10:0/26:1(9Z))
DescriptionPE-NMe2(10:0/26:1(9Z)) is a dimethylphosphatidylethanolamine. It is a glycerophospholipid, and is formed by sequential methylation of phosphatidylethanolamine as part of a mechanism for biosynthesis of phosphatidylcholine. Dimethylphosphatidylethanolamines are usually found at trace levels in animal or plant tissues. They can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions.PE-NMe2(10:0/26:1(9Z)), in particular, consists of one decanoyl chain to the C-1 atom, and one 9Z-hexacosenoyl to the C-2 atom. Fatty acids containing 16, 18 and 20 carbons are the most common. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x0000560bdef4b1f0>

PE-NMe2(10:0/26:1(9Z))
  Mrv1652306231619232D          

 55 54  0  0  1  0            999 V2000
   29.3977   11.9444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.4019   10.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3644   11.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6162   10.9919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1971   11.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0560   10.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0596   10.8437    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   32.0596   11.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0894   10.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8846   10.8139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6840   11.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4494   10.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2017   11.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.9965   10.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3976    9.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1995   12.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9360   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9360   12.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2219   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5078   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7937   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0796   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3655   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6513   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9372   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2231   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5090   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5828    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5828    8.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8687    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1546    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4405    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7263    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0122    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2981    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5840    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8698    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1557    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3307    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6166    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9025    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1884    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4743    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7602    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0460    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3319    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6178    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9037    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1895    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4754    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7613    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0472    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3331    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6190    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9049    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  4 17  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
  7  9  2  0  0  0  0
  7 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
 13 16  1  0  0  0  0
 15 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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
 28 29  2  0  0  0  0
 28 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
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 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
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x0000560bdef4b1f0>

Download
3D SDF for #<Metabolite:0x0000560bdef4b1f0>
PE-NMe2(10:0/26:1(9Z))
  Mrv1652306231619232D          

 55 54  0  0  1  0            999 V2000
   29.3977   11.9444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.4019   10.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3644   11.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6162   10.9919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1971   11.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0560   10.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0596   10.8437    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   32.0596   11.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0894   10.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8846   10.8139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6840   11.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4494   10.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2017   11.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.9965   10.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3976    9.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1995   12.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9360   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9360   12.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2219   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5078   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7937   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0796   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3655   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6513   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9372   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2231   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5090   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5828    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5828    8.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8687    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1546    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4405    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7263    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0122    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2981    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5840    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8698    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1557    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3307    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6166    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9025    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1884    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4743    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7602    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0460    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3319    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6178    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9037    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1895    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4754    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7613    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0472    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3331    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6190    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9049    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  4 17  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
  7  9  2  0  0  0  0
  7 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
 13 16  1  0  0  0  0
 15 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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
 28 29  2  0  0  0  0
 28 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
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 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
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0045640

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(COC(=O)CCCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCC\C=C/CCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H86NO8P/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3)4)40-50-43(46)36-34-32-30-12-10-8-6-2/h24-25,42H,5-23,26-41H2,1-4H3,(H,48,49)/b25-24-

> <INCHI_KEY>
TWXXBIRQQGAWCJ-IZHYLOQSSA-N

> <FORMULA>
C44H86NO8P

> <MOLECULAR_WEIGHT>
788.145

> <EXACT_MASS>
787.609105731

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
98.78740225017307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-(decanoyloxy)-2-[(10Z)-heptacos-10-enoyloxy]propoxy][2-(dimethylamino)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
9.36

> <JCHEM_LOGP>
12.658923564515497

> <ALOGPS_LOGS>
-7.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8560611745950912

> <JCHEM_PKA_STRONGEST_BASIC>
9.086822072541375

> <JCHEM_POLAR_SURFACE_AREA>
111.6

> <JCHEM_REFRACTIVITY>
225.1948

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.48e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(decanoyloxy)-2-[(10Z)-heptacos-10-enoyloxy]propoxy(2-(dimethylamino)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x0000560bdef4b1f0>
Download
PDB for #<Metabolite:0x0000560bdef4b1f0>
HEADER    PROTEIN                                 23-JUN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PE-NMe2(10:0/26:1(9Z))                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JUN-16         0                                  
HETATM    1  H   UNK     0      54.876  22.296   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      54.883  20.352   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      52.947  21.185   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      51.550  20.518   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      56.368  21.019   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      57.971  20.241   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      59.845  20.241   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      59.845  21.781   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      59.900  18.701   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      61.385  20.186   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      62.877  20.908   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      64.306  20.186   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      65.710  21.112   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      67.194  20.144   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      54.876  17.971   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      65.706  22.652   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      50.281  21.390   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      50.281  22.830   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      48.948  20.619   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      47.615  21.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      46.282  20.619   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      44.949  21.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      43.616  20.619   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      42.282  21.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      40.949  20.619   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      39.616  21.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      38.283  20.619   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      53.354  17.730   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      53.354  16.290   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      52.022  18.501   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      50.689  17.730   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      49.356  18.501   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      48.022  17.730   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      46.689  18.501   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      45.356  17.730   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      44.023  18.501   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      42.690  17.730   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      41.357  18.501   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      39.817  18.501   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      38.484  17.730   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      37.151  18.501   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      35.818  17.730   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      34.485  18.501   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      33.152  17.730   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      31.819  18.501   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      30.486  17.730   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      29.153  18.501   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      27.820  17.730   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      26.487  18.501   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      25.154  17.730   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      23.821  18.501   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      22.488  17.730   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      21.155  18.501   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      19.822  17.730   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      18.489  18.501   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5   15                                             
CONECT    3    2    4                                                       
CONECT    4    3   17                                                       
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13                                                            
CONECT   15    2   28                                                       
CONECT   16   13                                                            
CONECT   17    4   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   15   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   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   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   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   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  108    0
END

Download
3D PDB for #<Metabolite:0x0000560bdef4b1f0>
Download
SMILES for #<Metabolite:0x0000560bdef4b1f0>
[H]C(COC(=O)CCCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCC\C=C/CCCCCCCCCCCCCCCC
Download
INCHI for #<Metabolite:0x0000560bdef4b1f0>
InChI=1S/C44H86NO8P/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3)4)40-50-43(46)36-34-32-30-12-10-8-6-2/h24-25,42H,5-23,26-41H2,1-4H3,(H,48,49)/b25-24-
Download
SynonymsNot Available
Molecular FormulaC44H86NO8P
Average Mass788.145
Monoisotopic Mass787.609105731
IUPAC Name[3-(decanoyloxy)-2-[(10Z)-heptacos-10-enoyloxy]propoxy][2-(dimethylamino)ethoxy]phosphinic acid
Traditional Name3-(decanoyloxy)-2-[(10Z)-heptacos-10-enoyloxy]propoxy(2-(dimethylamino)ethoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCC\C=C/CCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C44H86NO8P/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3)4)40-50-43(46)36-34-32-30-12-10-8-6-2/h24-25,42H,5-23,26-41H2,1-4H3,(H,48,49)/b25-24-
InChI KeyTWXXBIRQQGAWCJ-IZHYLOQSSA-N