In-Silico Structure Database (LMISSD)

Common Name
PG(21:0/18:3(9Z,12Z,15Z))
Systematic Name
1-heneicosanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010688
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
814.572388
Formula
C45H83O10P
Predict MS/MS spectrum (Neg. Mode)
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
Diacylglycerophosphoglycerols [GP0401]

String Representations

InChiKey (Click to copy)
UILFHMYQOOBFJP-XAYDRSHUSA-N
InChi (Click to copy)
InChI=1S/C45H83O10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-36-44(48)52-40-43(41-54-56(50,51)53-39-42(47)38-46)55-45(49)37-35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,42-43,46-47H,3-5,7,9-11,13,15-17,19-21,23-41H2,1-2H3,(H,50,51)/b8-6-,14-12-,22-18-/t42-,43+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 881.59
Topological Polar Surface Area 148.82
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 13.83
Molar Refractivity 231.17