In-Silico Structure Database (LMISSD)

Common Name
PC(O-18:0/4:0)
Systematic Name
1-octadecyl-2-butyryl-sn-glycero-3-phosphocholine
LM ID
LMGP01020116
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
579.426392
Formula
C30H62NO7P
Predict MS/MS spectrum (Neg. Mode)
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphocholines [GP01]
1-alkyl,2-acylglycerophosphocholines [GP0102]

String Representations

InChiKey (Click to copy)
REFMRKQKVQGECX-GDLZYMKVSA-N
InChi (Click to copy)
InChI=1S/C30H62NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-35-27-29(38-30(32)23-7-2)28-37-39(33,34)36-26-24-31(3,4)5/h29H,6-28H2,1-5H3/t29-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC)=O)COCCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 0
Aromatic Rings 0
Rotatable Bonds 30
Van der Waals Molecular Volume 617.28
Topological Polar Surface Area 94.12
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 8
logP 8.89
Molar Refractivity 160.52