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	LMGP03019DZ2
Common Name	PS(22:6(4Z,7Z,10Z,12E,16Z,19Z)/12:0)
Systematic Name	1-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-2-dodecanoyl-sn-glycero-3- phosphoserine
Synonyms	PS(34:6); PS(12:0_22:6)
Exact Mass	751.4424 (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	C40H66NO10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	Diacylglycerophosphoserines [GP0301]
PubChem Compound ID (CID)	-
InChIKey	UFUWQHFLHDBKNO-OVMRCVRGSA-N
InChI	InChI=1S/C40H66NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-25-27-29-31- 38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-23-12-10 -8-6-4-2/h5,7,11,13,16-19,21-22,25,27,36-37H,3-4,6,8-10,12,14-15,20,23-24,26,28- 35,41H2,1-2H3,(H,44,45)(H,46,47)/b7-5-,13-11-,17-16+,19-18-,22-21-,27-25-/t36-,3 7+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CC/C=C\C/C=C\C/C=C\C= C\CC/C=C\C/C=C\CC)=O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)