In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGP03030058
Common Name	PS(P-20:0/14:0)
Systematic Name	1-(1Z-eicosenyl)-2-tetradecanoyl-sn-glycero-3-phosphoserine
Synonyms	PS(P-34:0); PS(P-20:0/14:0)
Exact Mass	747.5414 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C40H78NO9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoserines [GP0303]
PubChem Compound ID (CID)	-
InChIKey	GXVYOBKMEXJUFR-PBSRCHRYSA-N
InChI	InChI=1S/C40H78NO9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-47-3 4-37(35-48-51(45,46)49-36-38(41)40(43)44)50-39(42)32-30-28-26-24-22-14-12-10-8-6 -4-2/h31,33,37-38H,3-30,32,34-36,41H2,1-2H3,(H,43,44)(H,45,46)/b33-31-/t37-,38+/ m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCCCCCC CC)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 51 Rings 0 Aromatic Rings 0 Rotatable Bonds 41   van der Waals Molecular Volume 802.58 Topological Polar Surface Area 154.61 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 9   logP 12.92 Molar Refractivity 209.91