In-Silico Structure Database (LMISSD)

Common Name
PS(18:3(9Z,12Z,15Z)/21:0)
Systematic Name
1-(9Z,12Z,15Z-octadecatrienoyl)-2-heneicosanoyl-sn-glycero-3-phosphoserine
LM ID
LMGP03010419
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
827.567637
Formula
C45H82NO10P
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)
SFWTVMMRDDTVOA-PYSITTPQSA-N
InChi (Click to copy)
InChI=1S/C45H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)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,3-5,7,9-11,13,15-17,19-21,23-40,46H2,1-2H3,(H,49,50)(H,51,52)/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(CCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 889.95
Topological Polar Surface Area 171.68
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 13.61
Molar Refractivity 233.20