In-Silico Structure Database (LMISSD)

Common Name
PE(12:0/16:0)
Systematic Name
1-dodecanoyl-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02011262
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
635.452607
Formula
C33H66NO8P
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]
Glycerophosphoethanolamines [GP02]
Diacylglycerophosphoethanolamines [GP0201]

String Representations

InChiKey (Click to copy)
YKDBGQOZWNUZGY-WJOKGBTCSA-N
InChi (Click to copy)
InChI=1S/C33H66NO8P/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-33(36)42-31(30-41-43(37,38)40-28-27-34)29-39-32(35)25-23-21-19-17-12-10-8-6-4-2/h31H,3-30,34H2,1-2H3,(H,37,38)/t31-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 675.33
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 10.53
Molar Refractivity 176.11