In-Silico Structure Database (LMISSD)

Common Name
PC(O-16:0/17:0)
Systematic Name
1-hexadecyl-2-heptadecanoyl-sn-glycero-3-phosphocholine
LM ID
LMGP01020031
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
733.598542
Formula
C41H84NO7P
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)
XICKKYKPOSFLFP-RRHRGVEJSA-N
InChi (Click to copy)
InChI=1S/C41H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42(3,4)5)38-46-36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3/t40-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 0
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 807.58
Topological Polar Surface Area 94.12
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 8
logP 13.19
Molar Refractivity 211.31