In-Silico Structure Database (LMISSD)

Common Name
PE(P-18:0/15:1(9Z))
Systematic Name
1-(1Z-octadecenyl)-2-(9Z-pentadecenoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02030039
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
687.520292
Formula
C38H74NO7P
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]
1-(1Z-alkenyl),2-acylglycerophosphoethanolamines [GP0203]

String Representations

InChiKey (Click to copy)
BNFYHUQRGBJYBF-UXYZDLGPSA-N
InChi (Click to copy)
InChI=1S/C38H74NO7P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-33-43-35-37(36-45-47(41,42)44-34-32-39)46-38(40)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h12,14,30,33,37H,3-11,13,15-29,31-32,34-36,39H2,1-2H3,(H,41,42)/b14-12-,33-30-/t37-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C\CCCCC)=O)CO/C=C\CCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 0
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 750.40
Topological Polar Surface Area 117.31
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 12.86
Molar Refractivity 198.62