In-Silico Structure Database (LMISSD)

Common Name
PA(O-16:0/17:1(9Z))
Systematic Name
1-hexadecyl-2-(9Z-heptadecenoyl)-sn-glycero-3-phosphate
LM ID
LMGP10020009
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
646.493743
Formula
C36H71O7P
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]
Glycerophosphates [GP10]
1-alkyl,2-acylglycerophosphates [GP1002]

String Representations

InChiKey (Click to copy)
DCEXIYJETNPMSD-SFENZSGWSA-N
InChi (Click to copy)
InChI=1S/C36H71O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(37)43-35(34-42-44(38,39)40)33-41-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,35H,3-14,16,18-34H2,1-2H3,(H2,38,39,40)/b17-15-/t35-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCC/C=C\CCCCCCC)=O)COCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 0
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 707.44
Topological Polar Surface Area 102.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 12.63
Molar Refractivity 185.55