In-Silico Structure Database (LMISSD)

Common Name
PA(16:0/22:0)
Systematic Name
1-hexadecanoyl-2-docosanoyl-sn-glycero-3-phosphate
LM ID
LMGP10010971
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
732.566908
Formula
C41H81O8P
Predict MS/MS spectrum (Neg. Mode)
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphates [GP10]
Diacylglycerophosphates [GP1001]

String Representations

InChiKey (Click to copy)
IKTMUTGHQRTXAH-LDLOPFEMSA-N
InChi (Click to copy)
InChI=1S/C41H81O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h39H,3-38H2,1-2H3,(H2,44,45,46)/t39-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 0
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 802.73
Topological Polar Surface Area 119.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 14.05
Molar Refractivity 208.38