In-Silico Structure Database (LMISSD)

Common Name
PS(19:0/18:3(9Z,12Z,15Z))
Systematic Name
1-nonadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03010465
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
799.536337
Formula
C43H78NO10P
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)
TUDRBRNMJFADST-YQCNTNRBSA-N
InChi (Click to copy)
InChI=1S/C43H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-41(45)51-36-39(37-52-55(49,50)53-38-40(44)43(47)48)54-42(46)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,39-40H,3-5,7,9-11,13,15-17,19,21-38,44H2,1-2H3,(H,47,48)(H,49,50)/b8-6-,14-12-,20-18-/t39-,40+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 0
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 855.35
Topological Polar Surface Area 171.68
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 12.83
Molar Refractivity 223.96