In-Silico Structure Database (LMISSD)

Common Name
PS(16:1(9Z)/18:3(6Z,9Z,12Z))
Systematic Name
1-(9Z-hexadecenoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03010212
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
755.473737
Formula
C40H70NO10P
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)
KRZXFYSMASQACT-SZORGCJOSA-N
InChi (Click to copy)
InChI=1S/C40H70NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13-14,16-18,22,24,36-37H,3-10,12,15,19-21,23,25-35,41H2,1-2H3,(H,44,45)(H,46,47)/b13-11-,16-14-,18-17-,24-22-/t36-,37+/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\CCCCC)=O)COC(CCCCCCC/C=C\CCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 0
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 800.81
Topological Polar Surface Area 171.68
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 11.43
Molar Refractivity 210.02