In-Silico Structure Database (LMISSD)

Common Name
PS(O-20:0/20:3(8Z,11Z,14Z))
Systematic Name
1-eicosyl-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03020062
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
827.604022
Formula
C46H86NO9P
Predict MS/MS spectrum (Neg. Mode)
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoserines [GP03]
1-alkyl,2-acylglycerophosphoserines [GP0302]

String Representations

InChiKey (Click to copy)
XJILZZZLSTVSHQ-SAYSOBHESA-N
InChi (Click to copy)
InChI=1S/C46H86NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-53-40-43(41-54-57(51,52)55-42-44(47)46(49)50)56-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,43-44H,3-11,13,15-17,19,21-23,25,27-42,47H2,1-2H3,(H,49,50)(H,51,52)/b14-12-,20-18-,26-24-/t43-,44+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COCCCCCCCCCCCCCCCCCCCC)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 0
Aromatic Rings 0
Rotatable Bonds 45
Van der Waals Molecular Volume 901.10
Topological Polar Surface Area 154.61
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 14.75
Molar Refractivity 238.16