In-Silico Structure Database (LMISSD)

HO O H O O O NH 2 P O O H O OH
Common Name
PS(P-16:0/18:4(6Z,9Z,12Z,15Z))
Systematic Name
1-(1Z-hexadecenyl)-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03030015
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
739.478822
Formula
C40H70NO9P
Predict MS/MS spectrum (Neg. Mode)
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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)
OTHBGHPERSHFPH-MBPMUYRGSA-N
InChi (Click to copy)
InChI=1S/C40H70NO9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(42)50-37(35-48-51(45,46)49-36-38(41)40(43)44)34-47-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,31,33,37-38H,3-4,6,8-10,12,14-16,18,20-21,23,25-30,32,34-36,41H2,1-2H3,(H,43,44)(H,45,46)/b7-5-,13-11-,19-17-,24-22-,33-31-/t37-,38+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)CO/C=C\CCCCCCCCCCCCCC)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 0
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 792.02
Topological Polar Surface Area 154.61
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 12.03
Molar Refractivity 209.53