In-Silico Structure Database (LMISSD)

Common Name
PC(16:0/18:4(9E,11E,13E,15E))
Systematic Name
1-hexadecanoyl-2-(9E,11E,13E,15E-octadecatetraenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01010604
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
753.530857
Formula
C42H76NO8P
Predict MS/MS spectrum (Neg. Mode)
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphocholines [GP01]
Diacylglycerophosphocholines [GP0101]

String Representations

InChiKey (Click to copy)
HYSYCEDTDHZXNR-NXZBAQLDSA-N
InChi (Click to copy)
InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h8,10,12,14,16,18,20-21,40H,6-7,9,11,13,15,17,19,22-39H2,1-5H3/b10-8+,14-12+,18-16+,21-20+/t40-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C/C=C/C=C/C=C/CC)=O)COC(CCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 0
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 820.47
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 11.92
Molar Refractivity 215.20