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	LMGP1201901R
Common Name	CL(1'-[18:1(9Z)/14:1(9Z)],3'-[14:1(9Z)/14:0])
Systematic Name	1'-[1-(9Z-octadecenoyl)-2-(9Z-tetradecenoyl)-sn-glycero-3-phospho],3'-[1-(9Z- tetradecenoyl)-2-tetradecanoyl-sn-glycero-3-phospho]-sn-glycerol
Synonyms	CL(60:3); CL(14:0_14:1_14:1_18:1)
Exact Mass	1290.8627 (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	C69H128O17P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphoglycerols [GP12]
Sub Class	Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
PubChem Compound ID (CID)	-
InChIKey	RBJZYVXPCUDMAL-ACNBLLRKSA-N
InChI	InChI=1S/C69H128O17P2/c1-5-9-13-17-21-25-29-30-31-32-36-38-42-46-50-54-67(72)80- 60-65(86-69(74)56-52-48-44-40-35-28-24-20-16-12-8-4)62-84-88(77,78)82-58-63(70)5 7-81-87(75,76)83-61-64(85-68(73)55-51-47-43-39-34-27-23-19-15-11-7-3)59-79-66(71 )53-49-45-41-37-33-26-22-18-14-10-6-2/h18,20,22,24,30-31,63-65,70H,5-17,19,21,23 ,25-29,32-62H2,1-4H3,(H,75,76)(H,77,78)/b22-18-,24-20-,31-30-/t63-,64+,65+/m0/s1
SMILES	P(OC[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCCCCC/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)