In-Silico Structure database (LMISSD)

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LM IDLMGP03010251
Common NamePS(17:1(9Z)/14:1(9Z))
Systematic Name1-(9Z-heptadecenoyl)-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphoserine
SynonymsPS(31:2); PS(14:1_17:1)
Exact Mass
717.4581 (neutral)    Calculate m/z:
FormulaC37H68NO10P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoserines [GP03]
Sub ClassDiacylglycerophosphoserines [GP0301]
PubChem Compound ID (CID)-
InChIKeyVKFRVZYXAWSYBF-VLQCDWODSA-N
InChIInChI=1S/C37H68NO10P/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-35(39)45-30-33(
31-46-49(43,44)47-32-34(38)37(41)42)48-36(40)29-27-25-23-21-18-14-12-10-8-6-4-2/
h10,12,15-16,33-34H,3-9,11,13-14,17-32,38H2,1-2H3,(H,41,42)(H,43,44)/b12-10-,16-
15-/t33-,34+/m1/s1
SMILESC(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCCCCC/C=C\CCCC
CCC)=O)(=O)O
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms49Rings0Aromatic Rings0Rotatable Bonds37
 van der Waals
Molecular Volume
754.19Topological Polar
Surface Area
171.68Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
10
 logP10.71Molar
Refractivity
196.36