In-Silico Structure Database (LMISSD)

Common Name
PS(O-18:0/18:2(9Z,12Z))
Systematic Name
1-octadecyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03020028
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
773.557072
Formula
C42H80NO9P
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)
WXRCHXMWBCRFEC-XUJMPRFSSA-N
InChi (Click to copy)
InChI=1S/C42H80NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49-36-39(37-50-53(47,48)51-38-40(43)42(45)46)52-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,39-40H,3-11,13,15-17,19,21-38,43H2,1-2H3,(H,45,46)(H,47,48)/b14-12-,20-18-/t39-,40+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)COCCCCCCCCCCCCCCCCCC)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 0
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 834.54
Topological Polar Surface Area 154.61
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 13.42
Molar Refractivity 219.79