In-Silico Structure Database (LMISSD)

Common Name
PC(18:1(9Z)/24:1(15Z))
Systematic Name
1-(9Z-octadecenoyl)-2-(15Z-tetracosenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01012167
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
869.687357
Formula
C50H96NO8P
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]
Diacylglycerophosphocholines [GP0101]

String Representations

InChiKey (Click to copy)
VTFFKKZKTDVMKI-JXSZFMCPSA-N
InChi (Click to copy)
InChI=1S/C50H96NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h20-22,28,48H,6-19,23-27,29-47H2,1-5H3/b22-20-,28-21-/t48-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O

References

Comments
Yeast Metabolome Database (http://www.ymdb.ca)

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 0
Aromatic Rings 0
Rotatable Bonds 48
Van der Waals Molecular Volume 964.15
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 15.49
Molar Refractivity 252.33