In-Silico Structure Database (LMISSD)

Common Name
PE(12:0/17:1(9Z))
Systematic Name
1-dodecanoyl-2-(9Z-heptadecenoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010364
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
647.452607
Formula
C34H66NO8P
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)
YVWZCCCSHPPZRL-OVHUZXDGSA-N
InChi (Click to copy)
InChI=1S/C34H66NO8P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-34(37)43-32(31-42-44(38,39)41-29-28-35)30-40-33(36)26-24-22-20-18-12-10-8-6-4-2/h14-15,32H,3-13,16-31,35H2,1-2H3,(H,38,39)/b15-14-/t32-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C\CCCCCCC)=O)COC(CCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 689.99
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 10.70
Molar Refractivity 180.64