In-Silico Structure Database (LMISSD)

Common Name
PA(O-16:0/14:0)
Systematic Name
1-hexadecyl-2-tetradecanoyl-sn-glycero-3-phosphate
LM ID
LMGP10020004
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
606.462443
Formula
C33H67O7P
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]
Glycerophosphates [GP10]
1-alkyl,2-acylglycerophosphates [GP1002]

String Representations

InChiKey (Click to copy)
AXTWIJRMOQPSLU-JGCGQSQUSA-N
InChi (Click to copy)
InChI=1S/C33H67O7P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-38-30-32(31-39-41(35,36)37)40-33(34)28-26-24-22-20-18-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H2,35,36,37)/t32-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 658.18
Topological Polar Surface Area 102.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 11.69
Molar Refractivity 171.79