In-Silico Structure Database (LMISSD)

Common Name
PG(15:1(9Z)/12:0)
Systematic Name
1-(9Z-pentadecenoyl)-2-dodecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010161
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
650.415888
Formula
C33H63O10P
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]
Diacylglycerophosphoglycerols [GP0401]

String Representations

InChiKey (Click to copy)
PTDCHYUZNINITM-YCBBFNCBSA-N
InChi (Click to copy)
InChI=1S/C33H63O10P/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-32(36)40-28-31(29-42-44(38,39)41-27-30(35)26-34)43-33(37)25-23-21-19-16-12-10-8-6-4-2/h11,13,30-31,34-35H,3-10,12,14-29H2,1-2H3,(H,38,39)/b13-11-/t30-,31+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 679.27
Topological Polar Surface Area 148.82
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 9.60
Molar Refractivity 175.95