In-Silico Structure Database (LMISSD)

O O H O O O NH 2 P HO O H O OH
Common Name
PS(P-16:0/20:1(11Z))
Systematic Name
1-(1Z-hexadecenyl)-2-(11Z-eicosenoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03030019
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
773.557072
Formula


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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoserines [GP03]
1-(1Z-alkenyl),2-acylglycerophosphoserines [GP0303]

String Representations

InChiKey (Click to copy)
ILLKASFMICNPBY-SRFHENADSA-N
InChi (Click to copy)
InChI=1S/C42H80NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(44)52-39(37-50-53(47,48)51-38-40(43)42(45)46)36-49-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,33,35,39-40H,3-16,18,20-32,34,36-38,43H2,1-2H3,(H,45,46)(H,47,48)/b19-17-,35-33-/t39-,40+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)CO/C=C\CCCCCCCCCCCCCC)(=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 13.48
Molar Refractivity 219.05