In-Silico Structure Database (LMISSD)

Common Name
PS(12:0/22:4(7Z,10Z,13Z,16Z))
Systematic Name
1-dodecanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03010067
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)
MHZBSKQJHNWMRH-LKTDVBJZSA-N
InChi (Click to copy)
InChI=1S/C40H70NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-12-10-8-6-4-2/h11,13,15-16,18-19,21-22,36-37H,3-10,12,14,17,20,23-35,41H2,1-2H3,(H,44,45)(H,46,47)/b13-11-,16-15-,19-18-,22-21-/t36-,37+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCC)=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