In-Silico Structure Database (LMISSD)

Common Name
PE(12:0/15:0)
Systematic Name
1-dodecanoyl-2-pentadecanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010360
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
621.436957
Formula
C32H64NO8P
Predict MS/MS spectrum (Neg. Mode)
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
Diacylglycerophosphoethanolamines [GP0201]

String Representations

InChiKey (Click to copy)
VQODAHRZVQQNMX-SSEXGKCCSA-N
InChi (Click to copy)
InChI=1S/C32H64NO8P/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-32(35)41-30(29-40-42(36,37)39-27-26-33)28-38-31(34)24-22-20-18-16-12-10-8-6-4-2/h30H,3-29,33H2,1-2H3,(H,36,37)/t30-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 658.03
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 10.14
Molar Refractivity 171.50