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	LMGP12019GFQ
Common Name	CL(1'-[14:1(9Z)/16:1(9Z)],3'-[14:1(9Z)/20:4(5Z,8Z,11Z,14Z)])
Systematic Name	1'-[1-(9Z-tetradecenoyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phospho],3'-[1-(9Z- tetradecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho]-sn- glycerol
Synonyms	CL(64:7); CL(14:1_14:1_16:1_20:4)
Exact Mass	1338.8627 (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	C73H128O17P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphoglycerols [GP12]
Sub Class	Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
PubChem Compound ID (CID)	-
InChIKey	JKFRPCRWVNMGSV-XZUDTLRTSA-N
InChI	InChI=1S/C73H128O17P2/c1-5-9-13-17-21-25-29-31-32-33-34-36-40-44-48-52-56-60-73( 78)90-69(64-84-71(76)58-54-50-46-42-38-28-24-20-16-12-8-4)66-88-92(81,82)86-62-6 7(74)61-85-91(79,80)87-65-68(63-83-70(75)57-53-49-45-41-37-27-23-19-15-11-7-3)89 -72(77)59-55-51-47-43-39-35-30-26-22-18-14-10-6-2/h19-21,23-26,30-32,34,36,44,48 ,67-69,74H,5-18,22,27-29,33,35,37-43,45-47,49-66H2,1-4H3,(H,79,80)(H,81,82)/b23- 19-,24-20-,25-21-,30-26-,32-31-,36-34-,48-44-/t67-,68-,69-/m1/s1
SMILES	P(OC[C@]([H])(OC(CCCCCCC/C=C\CCCCCC)=O)COC(CCCCCCC/C=C\CCCC)=O)(O)(OC[C@](O)([H] )COP(OC[C@]([H])(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCC)( O)=O)=O
MS Spectra	-
Status	Active (generated by computational methods)