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	LMGP120198XH
Common Name	CL(1'-[18:2(9Z,12Z)/18:3(9Z,12Z,15Z)],3'-[16:1(9Z)/14:0])
Systematic Name	1'-[1-(9Z,12Z-octadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3- phospho],3'-[1-(9Z-hexadecenoyl)-2-tetradecanoyl-sn-glycero-3-phospho]-sn- glycerol
Synonyms	CL(66:6); CL(14:0_16:1_18:2_18:3)
Exact Mass	1368.9096 (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	C75H134O17P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphoglycerols [GP12]
Sub Class	Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
PubChem Compound ID (CID)	-
InChIKey	WCXBSTLRYZSYRM-GVGUJXJASA-N
InChI	InChI=1S/C75H134O17P2/c1-5-9-13-17-21-25-29-32-34-37-41-44-48-52-56-60-73(78)86- 66-71(92-75(80)62-58-54-50-46-42-38-35-33-30-26-22-18-14-10-6-2)68-90-94(83,84)8 8-64-69(76)63-87-93(81,82)89-67-70(91-74(79)61-57-53-49-45-39-28-24-20-16-12-8-4 )65-85-72(77)59-55-51-47-43-40-36-31-27-23-19-15-11-7-3/h10,14,21-22,25-27,31-35 ,69-71,76H,5-9,11-13,15-20,23-24,28-30,36-68H2,1-4H3,(H,81,82)(H,83,84)/b14-10-, 25-21-,26-22-,31-27-,34-32-,35-33-/t69-,70+,71+/m0/s1
SMILES	P(OC[C@]([H])(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(O )(OC[C@](O)([H])COP(OC[C@]([H])(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC)(O )=O)=O
MS Spectra	-
Status	Active (generated by computational methods)