In-Silico Structure Database (LMISSD)

Common Name
PG(O-16:0/15:0)
Systematic Name
1-hexadecyl-2-pentadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04020005
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
694.514873
Formula
C37H75O9P
Predict MS/MS spectrum (Neg. Mode)
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
1-alkyl,2-acylglycerophosphoglycerols [GP0402]

String Representations

InChiKey (Click to copy)
ADZHXEDQOONQHS-MPQUPPDSSA-N
InChi (Click to copy)
InChI=1S/C37H75O9P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-43-33-36(34-45-47(41,42)44-32-35(39)31-38)46-37(40)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35-36,38-39H,3-34H2,1-2H3,(H,41,42)/t35-,36+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)COCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 744.96
Topological Polar Surface Area 131.75
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 12.14
Molar Refractivity 194.86