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	LMGP03039AKF
Common Name	PS(P-18:1(11Z)/18:4(9E,11E,13E,15E))
Systematic Name	1-(1Z,11Z-octadecadienyl)-2-(9E,11E,13E,15E-octadecatetraenoyl)-sn-glycero-3- phosphoserine
Synonyms	PS(P-36:5); PS(P-18:1/18:4)
Exact Mass	765.4945 (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	C42H72NO9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoserines [GP0303]
PubChem Compound ID (CID)	-
InChIKey	XKRMTIVFBUTHMJ-FLDUPEKYSA-N
InChI	InChI=1S/C42H72NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49-36-39(3 7-50-53(47,48)51-38-40(43)42(45)46)52-41(44)34-32-30-28-26-24-22-20-18-16-14-12- 10-8-6-4-2/h6,8,10,12-16,18,20,33,35,39-40H,3-5,7,9,11,17,19,21-32,34,36-38,43H2 ,1-2H3,(H,45,46)(H,47,48)/b8-6+,12-10+,15-13-,16-14+,20-18+,35-33-/t39-,40+/m1/s 1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCC/C=C/C=C/C=C/C=C/CC)=O)CO/C=C\CCC CCCCC/C=C\CCCCCC)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)