In-Silico Structure Database (LMISSD)

Common Name
PS(16:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name
1-(9Z-hexadecenoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03010220
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
779.473737
Formula
C42H70NO10P
Predict MS/MS spectrum (Neg. Mode)
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoserines [GP03]
Diacylglycerophosphoserines [GP0301]

String Representations

InChiKey (Click to copy)
XTSJXSPMIHDKBK-QNNVDHPZSA-N
InChi (Click to copy)
InChI=1S/C42H70NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20,22,26,28,38-39H,3-4,6,8-10,12,15,19,21,23-25,27,29-37,43H2,1-2H3,(H,46,47)(H,48,49)/b7-5-,13-11-,16-14-,18-17-,22-20-,28-26-/t38-,39+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCC/C=C\CCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 0
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 830.13
Topological Polar Surface Area 171.68
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 11.76
Molar Refractivity 219.06