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	LMGP12019FLC
Common Name	CL(1'-[14:1(9Z)/14:0],3'-[14:1(9Z)/14:0])
Systematic Name	1',3'-bis-[1-(9Z-tetradecenoyl)-2-tetradecanoyl-sn-glycero-3-phospho]-sn- glycerol
Synonyms	CL(56:2); CL(14:0_14:0_14:1_14:1)
Exact Mass	1236.8157 (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	C65H122O17P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphoglycerols [GP12]
Sub Class	Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
PubChem Compound ID (CID)	-
InChIKey	FASBFDOGJMGAJP-CKHXIGEQSA-N
InChI	InChI=1S/C65H122O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-62(67)75-55-60(81-64( 69)51-47-43-39-35-31-27-23-19-15-11-7-3)57-79-83(71,72)77-53-59(66)54-78-84(73,7 4)80-58-61(82-65(70)52-48-44-40-36-32-28-24-20-16-12-8-4)56-76-63(68)50-46-42-38 -34-30-26-22-18-14-10-6-2/h17-18,21-22,59-61,66H,5-16,19-20,23-58H2,1-4H3,(H,71, 72)(H,73,74)/b21-17-,22-18-/t60-,61-/m1/s1
SMILES	P(OC[C@]([H])(OC(CCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCC)=O)(O)(OC[C@](O)([H])COP( OC[C@]([H])(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCC)(O)=O)=O
MS Spectra	-
Status	Active (generated by computational methods)