NP-MRD: Showing NP-Card for (2-{[(2r)-3-[(8-carboxyoctanoyl)oxy]-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium (NP0251585)

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Record Information

Version

2.0

Created at

2022-09-07 14:49:01 UTC

Updated at

2022-09-07 14:49:01 UTC

NP-MRD ID

NP0251585

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2-{[(2r)-3-[(8-carboxyoctanoyl)oxy]-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium

Description

1-Azelaoyl-sn-glycero-3-phosphocholine, also known as 1-(8-carboxyoctanoyl)glycero-3-phosphocholine or azelaoyl-lysopc, belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-1 position, and linked at position 3 to a phosphocholine. (2-{[(2r)-3-[(8-carboxyoctanoyl)oxy]-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium is found in Arabidopsis thaliana. Based on a literature review very few articles have been published on 1-azelaoyl-sn-glycero-3-phosphocholine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072216492D          

 28 27  0  0  1  0            999 V2000
   -0.2427    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    3.5724    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0592    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    3.5724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171    4.2868    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0441    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4730    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 O   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
  2  4  1  0  0  0  0
  2  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  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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  2  0  0  0  0
 26 28  1  0  0  0  0
M  CHG  2   2   1  10  -1
M  END

     RDKit          3D

 62 61  0  0  0  0  0  0  0  0999 V2000
   -7.4427    2.4681   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5188    1.0098   -0.2911 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.2101    0.3355   -1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9128    0.8365    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6443    0.8277    0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6185   -0.3126    0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9783   -0.1331    2.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845    0.4855    2.0904 P   0  0  1  0  0  5  0  0  0  0  0  0
   -3.6468    2.0824    2.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705    0.3598    3.7614 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.2584    0.1510    1.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3372   -0.7546    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9218   -0.8984   -0.5217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0002   -1.9382   -1.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604   -0.8590    0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371   -1.0197    0.0868 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895   -2.2179   -0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574   -3.2292   -0.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1636   -2.2887   -0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0828   -1.5303   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5198   -1.5305   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2766   -0.7089    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7236   -0.6607    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4965    0.1521    1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0784    1.5873    1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4647    2.2221   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0725    1.5562   -1.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1289    3.5550   -0.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4810    2.5852   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2716    2.9438    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3304    2.8233   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7927   -0.6689   -1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1546    0.2203   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5406    0.9863   -2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5099    1.5210   -0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2512   -0.1886    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9121    1.2452    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1228    0.9117    1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9199    1.7882    0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0723   -0.5011   -0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2740   -1.2523    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9335   -0.3970   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217   -1.7103    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755    0.0403   -1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8862   -1.9827   -1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    0.1743    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251   -1.5801    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5159   -3.3513   -1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1310   -1.7553   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303   -2.1142    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024   -0.5217    0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608   -2.5623   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4814   -1.0410   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8698    0.3015    0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2393   -1.2959    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8269   -0.3320   -0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1464   -1.7255    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5875    0.0103    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2347   -0.3077    2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1734    1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    1.7178    1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6568    4.2977   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8 10  1  1
  8  9  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 28  1  0
 26 27  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  6
 14 45  1  0
 15 46  1  0
 15 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 28 62  1  0
M  CHG  2   2   1  10  -1
M  END


  Mrv1652309072216492D          

 28 27  0  0  1  0            999 V2000
   -0.2427    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    3.5724    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0592    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    3.5724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171    4.2868    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0441    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4730    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 O   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
  2  4  1  0  0  0  0
  2  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  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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  2  0  0  0  0
 26 28  1  0  0  0  0
M  CHG  2   2   1  10  -1
M  END
> <DATABASE_ID>
NP0251585

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H34NO9P/c1-18(2,3)11-12-26-28(23,24)27-14-15(19)13-25-17(22)10-8-6-4-5-7-9-16(20)21/h15,19H,4-14H2,1-3H3,(H-,20,21,23,24)/t15-/m1/s1

> <INCHI_KEY>
TWYBESPQJGNNCX-OAHLLOKOSA-N

> <FORMULA>
C17H34NO9P

> <MOLECULAR_WEIGHT>
427.431

> <EXACT_MASS>
427.197118677

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
44.558047334202655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(8-carboxyoctanoyl)oxy]-2-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_LOGP>
-3.239479943138413

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.4499464496703505

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8542346742363875

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040033707844772

> <JCHEM_POLAR_SURFACE_AREA>
142.42

> <JCHEM_REFRACTIVITY>
111.73209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(8-carboxyoctanoyl)oxy]-2-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.453   7.438   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.881   6.668   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0       0.111   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.651   8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.214   5.898   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.548   6.668   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.882   5.898   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0       6.215   6.668   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0       6.985   5.335   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.445   8.002   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0       7.549   7.438   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.883   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.216   8.978   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.884   7.438   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.217   5.128   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      26.220   7.438   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      24.887   5.128   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   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   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

View in JSmol

Synonyms

Value	Source
1-(8-Carboxyoctanoyl)-sn-glycero-3-phosphocholine	ChEBI
1-(8-Carboxyoctanoyl)glycero-3-phosphocholine	ChEBI
1-Azelaoylglycero-3-phosphocholine	ChEBI
Azelaoyl-lysopc	ChEBI

Chemical Formula

C₁₇H₃₄NO₉P

Average Mass

427.4310 Da

Monoisotopic Mass

427.19712 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C17H34NO9P/c1-18(2,3)11-12-26-28(23,24)27-14-15(19)13-25-17(22)10-8-6-4-5-7-9-16(20)21/h15,19H,4-14H2,1-3H3,(H-,20,21,23,24)/t15-/m1/s1

InChI Key

TWYBESPQJGNNCX-OAHLLOKOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Arabidopsis thaliana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-1 position, and linked at position 3 to a phosphocholine.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

1-acyl-sn-glycero-3-phosphocholines

Alternative Parents

Substituents

1-acyl-sn-glycero-3-phosphocholine
Phosphocholine
Medium-chain fatty acid
Fatty acid ester
Hydroxy fatty acid
Dialkyl phosphate
Dicarboxylic acid or derivatives
Fatty acyl
Organic phosphoric acid derivative
Alkyl phosphate
Phosphoric acid ester
Tetraalkylammonium salt
Quaternary ammonium salt
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Organic salt
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Amine
Organonitrogen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58164177

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

121232657

PDB ID

Not Available

ChEBI ID

91219

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2-{[(2r)-3-[(8-carboxyoctanoyl)oxy]-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium (NP0251585)

MOL for NP0251585 ((2-{[(2r)-3-[(8-carboxyoctanoyl)oxy]-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium)

3D MOL for NP0251585 ((2-{[(2r)-3-[(8-carboxyoctanoyl)oxy]-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium)

3D SDF for NP0251585 ((2-{[(2r)-3-[(8-carboxyoctanoyl)oxy]-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium)

3D-SDF for NP0251585 ((2-{[(2r)-3-[(8-carboxyoctanoyl)oxy]-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium)

PDB for NP0251585 ((2-{[(2r)-3-[(8-carboxyoctanoyl)oxy]-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium)

3D PDB for NP0251585 ((2-{[(2r)-3-[(8-carboxyoctanoyl)oxy]-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium)

SMILES for NP0251585 ((2-{[(2r)-3-[(8-carboxyoctanoyl)oxy]-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium)

INCHI for NP0251585 ((2-{[(2r)-3-[(8-carboxyoctanoyl)oxy]-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium)

Structure for NP0251585 ((2-{[(2r)-3-[(8-carboxyoctanoyl)oxy]-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium)

3D Structure for NP0251585 ((2-{[(2r)-3-[(8-carboxyoctanoyl)oxy]-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium)