In-Silico Structure Database (LMISSD)

Common Name
PS(O-20:0/18:3(9Z,12Z,15Z))
Systematic Name
1-eicosyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03020055
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
799.572722
Formula
C44H82NO9P
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)
HWGIUAZXUCWEPD-PYSITTPQSA-N
InChi (Click to copy)
InChI=1S/C44H82NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-51-38-41(39-52-55(49,50)53-40-42(45)44(47)48)54-43(46)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,41-42H,3-5,7,9-11,13,15-17,19-21,23-40,45H2,1-2H3,(H,47,48)(H,49,50)/b8-6-,14-12-,22-18-/t41-,42+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)COCCCCCCCCCCCCCCCCCCCC)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 0
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 866.50
Topological Polar Surface Area 154.61
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 13.97
Molar Refractivity 228.93