In-Silico Structure Database (LMISSD)

Common Name
PS(18:3(9Z,12Z,15Z)/17:1(9Z))
Systematic Name
1-(9Z,12Z,15Z-octadecatrienoyl)-2-(9Z-heptadecenoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03010405
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
769.489387
Formula
C41H72NO10P
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)
GFEGQMCWQRVZEW-VITOHREHSA-N
InChi (Click to copy)
InChI=1S/C41H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-39(43)49-34-37(35-50-53(47,48)51-36-38(42)41(45)46)52-40(44)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,37-38H,3-4,6,8-10,12,14-15,20-36,42H2,1-2H3,(H,45,46)(H,47,48)/b7-5-,13-11-,18-16-,19-17-/t37-,38+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCC/C=C\CCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 818.11
Topological Polar Surface Area 171.68
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 11.82
Molar Refractivity 214.64