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	LMGP03020022
Common Name	PS(O-18:0/15:0)
Systematic Name	1-octadecyl-2-pentadecanoyl-sn-glycero-3-phosphoserine
Synonyms	PS(O-33:0); PS(O-18:0/15:0)
Exact Mass	735.5414 (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	C39H78NO9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	1-alkyl,2-acylglycerophosphoserines [GP0302]
PubChem Compound ID (CID)	-
InChIKey	YPNMTWJGJHUFTL-AARKOHAPSA-N
InChI	InChI=1S/C39H78NO9P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-46-33-36(3 4-47-50(44,45)48-35-37(40)39(42)43)49-38(41)31-29-27-25-23-21-16-14-12-10-8-6-4- 2/h36-37H,3-35,40H2,1-2H3,(H,42,43)(H,44,45)/t36-,37+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCCCC)( =O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 50 Rings 0 Aromatic Rings 0 Rotatable Bonds 41   van der Waals Molecular Volume 787.92 Topological Polar Surface Area 154.61 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 9   logP 12.70 Molar Refractivity 206.13