In-Silico Structure Database (LMISSD)

Common Name
PG(21:0/20:3(8Z,11Z,14Z))
Systematic Name
1-heneicosanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010695
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
842.603688
Formula
C47H87O10P
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]
Glycerophosphoglycerols [GP04]
Diacylglycerophosphoglycerols [GP0401]

String Representations

InChiKey (Click to copy)
XOWGULJZJWHZRU-ZRYYLQTDSA-N
InChi (Click to copy)
InChI=1S/C47H87O10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-46(50)54-42-45(43-56-58(52,53)55-41-44(49)40-48)57-47(51)39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,44-45,48-49H,3-11,13,15-17,19,21-24,26,28-43H2,1-2H3,(H,52,53)/b14-12-,20-18-,27-25-/t44-,45+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 0
Aromatic Rings 0
Rotatable Bonds 46
Van der Waals Molecular Volume 916.19
Topological Polar Surface Area 148.82
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 14.61
Molar Refractivity 240.40