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	LMGP03019EYA
Common Name	PS(29:0/29:0)
Systematic Name	1-2-di-nonacosanoyl-sn-glycero-3-phosphoserine
Synonyms	PS(58:0); PS(29:0/29:0)
Exact Mass	1099.9119 (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	C64H126NO10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	Diacylglycerophosphoserines [GP0301]
PubChem Compound ID (CID)	-
InChIKey	ULWVPTRCWGYCEP-FDTDRWDPSA-N
InChI	InChI=1S/C64H126NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41 -43-45-47-49-51-53-55-62(66)72-57-60(58-73-76(70,71)74-59-61(65)64(68)69)75-63(6 7)56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4- 2/h60-61H,3-59,65H2,1-2H3,(H,68,69)(H,70,71)/t60-,61+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCC CCCCCCCCCCCCCCCCCCCCCCCC)=O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)