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	LMGP12019ALD
Common Name	CL(1'-[14:0/14:1(9Z)],3'-[16:0/14:0])
Systematic Name	1'-[1-tetradecanoyl-2-(9Z-tetradecenoyl)-sn-glycero-3-phospho],3'-[1- hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phospho]-sn-glycerol
Synonyms	CL(58:1); CL(14:0_14:0_14:1_16:0)
Exact Mass	1266.8627 (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	C67H128O17P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphoglycerols [GP12]
Sub Class	Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
PubChem Compound ID (CID)	-
InChIKey	KZRYXYPNENPOPY-ZYQZXXKZSA-N
InChI	InChI=1S/C67H128O17P2/c1-5-9-13-17-21-25-29-30-34-36-40-44-48-52-65(70)78-58-63( 84-67(72)54-50-46-42-38-33-28-24-20-16-12-8-4)60-82-86(75,76)80-56-61(68)55-79-8 5(73,74)81-59-62(83-66(71)53-49-45-41-37-32-27-23-19-15-11-7-3)57-77-64(69)51-47 -43-39-35-31-26-22-18-14-10-6-2/h19,23,61-63,68H,5-18,20-22,24-60H2,1-4H3,(H,73, 74)(H,75,76)/b23-19-/t61-,62-,63-/m1/s1
SMILES	P(OC[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCCCCCCCCCCC)=O)(O)(OC[C@](O)([H])COP( OC[C@]([H])(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)(O)=O)=O
MS Spectra	-
Status	Active (generated by computational methods)