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	LMGP1201BDP1
Common Name	CL(1'-[22:1(13Z)/16:0],3'-[14:1(9Z)/14:0])
Systematic Name	1'-[2-hexadecanoyl-sn-glycero-3-phospho],3'-[1-(9Z-tetradecenoyl)-2- tetradecanoyl-sn-glycero-3-phospho]-sn-glycerol
Synonyms	CL(66:2); CL(14:0_14:1_16:0_22:1)
Exact Mass	1376.9722 (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	C75H142O17P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphoglycerols [GP12]
Sub Class	Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
PubChem Compound ID (CID)	-
InChIKey	YAWCJRJHDQKENB-VKJDZUQWSA-N
InChI	InChI=1S/C75H142O17P2/c1-5-9-13-17-21-25-29-31-32-33-34-35-36-38-41-44-48-52-56- 60-73(78)86-66-71(92-75(80)62-58-54-50-46-42-37-30-26-22-18-14-10-6-2)68-90-94(8 3,84)88-64-69(76)63-87-93(81,82)89-67-70(91-74(79)61-57-53-49-45-40-28-24-20-16- 12-8-4)65-85-72(77)59-55-51-47-43-39-27-23-19-15-11-7-3/h19,23,31-32,69-71,76H,5 -18,20-22,24-30,33-68H2,1-4H3,(H,81,82)(H,83,84)/b23-19-,32-31-/t69-,70+,71+/m0/ s1
SMILES	P(OC[C@]([H])(OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCC/C=C\CCCCCCCC)=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)