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	LMGP12019D6P
Common Name	CL(1'-[14:0/22:1(13Z)],3'-[14:0/14:1(9Z)])
Systematic Name	1'-[1-tetradecanoyl-sn-glycero-3-phospho],3'-[1-tetradecanoyl-2-(9Z- tetradecenoyl)-sn-glycero-3-phospho]-sn-glycerol
Synonyms	CL(64:2); CL(14:0_14:0_14:1_22:1)
Exact Mass	1348.9409 (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	C73H138O17P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphoglycerols [GP12]
Sub Class	Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
PubChem Compound ID (CID)	-
InChIKey	BQXUJRZTUCCOPP-RIDKGSCVSA-N
InChI	InChI=1S/C73H138O17P2/c1-5-9-13-17-21-25-29-30-31-32-33-34-35-36-40-44-48-52-56- 60-73(78)90-69(64-84-71(76)58-54-50-46-42-38-27-23-19-15-11-7-3)66-88-92(81,82)8 6-62-67(74)61-85-91(79,80)87-65-68(89-72(77)59-55-51-47-43-39-28-24-20-16-12-8-4 )63-83-70(75)57-53-49-45-41-37-26-22-18-14-10-6-2/h20,24,30-31,67-69,74H,5-19,21 -23,25-29,32-66H2,1-4H3,(H,79,80)(H,81,82)/b24-20-,31-30-/t67-,68+,69+/m0/s1
SMILES	P(OC[C@]([H])(OC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCC)=O)(O)(OC[C@](O)( [H])COP(OC[C@]([H])(OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCCCC)(O)=O)=O
MS Spectra	-
Status	Active (generated by computational methods)