SCS-C004246
[(2R)-2-hydroxy-3-[(Z)-octadec-5-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
Pathway: Fatty acids
Superclass: Glycerophospholipids
Class: Glycerophosphocholines
Chemical Structure
![Structure of [(2R)-2-hydroxy-3-[(Z)-octadec-5-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate](/scsmarinenp/static/images/structures/SCS-C004246.png)
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Spheciospongia purpurea
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Clionaida
Family
Spirastrellidae
Genus
Spheciospongia
Species
Spheciospongia purpurea
Weizhou Island
DOI:
10.1007/s11745-015-4028-6
· Lipids
Drug-likeness (Lipinski Ro5)
Molecular Weight
507.7 Da
Threshold ≤ 500
ALogP
5.61
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C26H54NO6P
Molecular Weight:
507.6930 Da
SMILES:
CCCCCCCCCCCC/C=C\CCCCOC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C
InChIKey:
CWCLAXFMJARLHM-VNBGQBMQSA-N
InChI:
InChI=1S/C26H54NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h16-17,26,28H,5-15,18-25H2,1-4H3/b17-16-/t26-/m1/s1
Calculated Properties
ALogP:
5.609 lipophilicity
TPSA:
88.05 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
6
Rotatable Bonds:
25
Ring Count:
0
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.9231 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004246
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Glycerophospholipids
NPClassifier Class:
Glycerophosphocholines
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.