In-Silico Structure Database (LMISSD)

Common Name
PS(18:0/14:1(9Z))
Systematic Name
1-octadecanoyl-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03010309
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
733.489387
Formula
C38H72NO10P
Predict MS/MS spectrum (Neg. Mode)
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MDLMOL SDF CSV TSV PNG
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Main

Classification

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

String Representations

InChiKey (Click to copy)
JYBUCUGHACUTMC-SAZJYFLDSA-N
InChi (Click to copy)
InChI=1S/C38H72NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-19-14-12-10-8-6-4-2/h10,12,34-35H,3-9,11,13-33,39H2,1-2H3,(H,42,43)(H,44,45)/b12-10-/t34-,35+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCCCCCCCCCCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 774.13
Topological Polar Surface Area 171.68
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 11.32
Molar Refractivity 201.07