In-Silico Structure Database (LMISSD)

O O H O O O + N P _ O O O
Common Name
PC(10:0/16:0)
Systematic Name
1-decanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine
LM ID
LMGP01010388
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
649.468257
Formula
C34H68NO8P
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)
VBWSYJOSSOZQOH-JGCGQSQUSA-N
InChi (Click to copy)
InChI=1S/C34H68NO8P/c1-6-8-10-12-14-15-16-17-18-19-21-23-25-27-34(37)43-32(31-42-44(38,39)41-29-28-35(3,4)5)30-40-33(36)26-24-22-20-13-11-9-7-2/h32H,6-31H2,1-5H3/t32-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 692.63
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 9.70
Molar Refractivity 178.64