In-Silico Structure Database (LMISSD)

Common Name
PA(O-16:0/14:1(9Z))
Systematic Name
1-hexadecyl-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphate
LM ID
LMGP10020005
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
604.446793
Formula
C33H65O7P
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)
MAMOADSFOBOIEL-PGKKXZESSA-N
InChi (Click to copy)
InChI=1S/C33H65O7P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-38-30-32(31-39-41(35,36)37)40-33(34)28-26-24-22-20-18-14-12-10-8-6-4-2/h10,12,32H,3-9,11,13-31H2,1-2H3,(H2,35,36,37)/b12-10-/t32-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCC/C=C\CCCC)=O)COCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 0
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 655.54
Topological Polar Surface Area 102.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 11.46
Molar Refractivity 171.70