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1-Lauroyl-2-Hydroxy-Sn-Glycero-3-Phosphocholine
CAS: 20559-18-6 | C20H42NO7P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20559-18-6
Molecular Formula:
C20H42NO7P
Molecular Mass:
439.53 g/mol
Names and Synonyms:
1-Lauroyl-2-Hydroxy-Sn-Glycero-3-Phosphocholine
Laurin, 1-mono-, 3-(dihydrogen phosphate), monoester with choline hydroxide, inner salt, L-
1-Dodecanoyllysolecithin
1-Dodecanoyl-sn-glycerol-3-phosphorylcholine
1-Lauroyl-L-α-phosphorylcholine
1-Lauroyl-2-hydroxy-sn-glycero-3-phosphocholine
LysoPC 12
C12-Lysophosphatidylcholine
1-Dodecanoyl-sn-glycero-3-phosphocholine
1-Lauroyl-2-hydroxy-sn-glycero-3-phosphocholine
3,5,9-Trioxa-4-phosphaheneicosan-1-aminium, 4,7-dihydroxy-N,N,N-trimethyl-10-oxo-, inner salt, 4-oxide, (7R)-
Choline, hydroxide, dihydrogen phosphate, inner salt, 3-ester with 1-monolaurin, L-
3,5,9-Trioxa-4-phosphaheneicosan-1-aminium, 4,7-dihydroxy-N,N,N-trimethyl-10-oxo-, inner salt, 4-oxide, (R)-
Identifiers:
SMILES:
CCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C
InChI:
InChI=1S/C20H42NO7P/c1-5-6-7-8-9-10-11-12-13-14-20(23)26-17-19(22)18-28-29(24,25)27-16-15-21(2,3)4/h19,22H,5-18H2,1-4H3/t19-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 439.53 g/mol | CAS Common Chemistry |
| 439.5300000000002 g/mol | RDKit | |
| 439.26988931399995 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H42NO7P/c1-5-6-7-8-9-10-11-12-13-14-20(23)26-17-19(22)18-28-29(24,25)27-16-15-21(2,3)4/h19,22H,5-18H2,1-4H3/t19-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BWKILASWCLJPBO-LJQANCHMSA-N | CAS Common Chemistry |
| Name | 1-Lauroyl-2-hydroxy-sn-glycero-3-phosphocholine | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 19 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 105.12000000000002 Ų | RDKit |
| LogP | 3.0192000000000005 | RDKit |
| Molar Refractivity | 111.21970000000009 | RDKit |
