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	LMGP1201A24G
Common Name	CL(1'-[20:5(5Z,8Z,11Z,14Z,17Z)/16:0],3'-[14:0/14:0])
Systematic Name	1'-[1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-hexadecanoyl-sn-glycero-3- phospho],3'-[1-2-di-tetradecanoyl-sn-glycero-3-phospho]-sn-glycerol
Synonyms	CL(64:5); CL(14:0_14:0_16:0_20:5)
Exact Mass	1342.8940 (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	C73H132O17P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphoglycerols [GP12]
Sub Class	Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
PubChem Compound ID (CID)	-
InChIKey	IYLACSPHXQLQRQ-GRDKNNARSA-N
InChI	InChI=1S/C73H132O17P2/c1-5-9-13-17-21-25-29-31-32-33-34-36-39-42-46-50-54-58-71( 76)84-64-69(90-73(78)60-56-52-48-44-40-35-30-26-22-18-14-10-6-2)66-88-92(81,82)8 6-62-67(74)61-85-91(79,80)87-65-68(89-72(77)59-55-51-47-43-38-28-24-20-16-12-8-4 )63-83-70(75)57-53-49-45-41-37-27-23-19-15-11-7-3/h9,13,21,25,31-32,34,36,42,46, 67-69,74H,5-8,10-12,14-20,22-24,26-30,33,35,37-41,43-45,47-66H2,1-4H3,(H,79,80)( H,81,82)/b13-9-,25-21-,32-31-,36-34-,46-42-/t67-,68+,69+/m0/s1
SMILES	P(OC[C@]([H])(OC(CCCCCCCCCCCCCCC)=O)COC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(O )(OC[C@](O)([H])COP(OC[C@]([H])(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)(O)=O)= O
MS Spectra	-
Status	Active (generated by computational methods)