In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP03010047
Common NamePS(12:0/15:0)
Systematic Name1-dodecanoyl-2-pentadecanoyl-sn-glycero-3-phosphoserine
SynonymsPS(27:0); PS(12:0_15:0)
Exact Mass
665.4268 (neutral)    Calculate m/z:
FormulaC33H64NO10P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoserines [GP03]
Sub ClassDiacylglycerophosphoserines [GP0301]
PubChem Compound ID (CID)-
InChIKeyHUUOBADOKSJRRY-IHLOFXLRSA-N
InChIInChI=1S/C33H64NO10P/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-32(36)44-29(27-42-45(
39,40)43-28-30(34)33(37)38)26-41-31(35)24-22-20-18-16-12-10-8-6-4-2/h29-30H,3-28
,34H2,1-2H3,(H,37,38)(H,39,40)/t29-,30+/m1/s1
SMILESC(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCC)=O)(=O
)O
MS SpectraView MoNA MS spectra      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms45Rings0Aromatic Rings0Rotatable Bonds35
 van der Waals
Molecular Volume
690.27Topological Polar
Surface Area
171.68Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
10
 logP9.60Molar
Refractivity
178.08