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	LMGP1201ACHO
Common Name	CL(1'-[18:3(6Z,9Z,12Z)/14:1(9Z)],3'-[18:3(6Z,9Z,12Z)/18:3(6Z,9Z,12Z)])
Systematic Name	1'-[1-(6Z,9Z,12Z-octadecatrienoyl)-2-(9Z-tetradecenoyl)-sn-glycero-3-phospho], 3'-[1-2-di-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phospho]-sn-glycerol
Synonyms	CL(68:10); CL(14:1_18:3_18:3_18:3)
Exact Mass	1388.8783 (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	C77H130O17P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphoglycerols [GP12]
Sub Class	Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
PubChem Compound ID (CID)	-
InChIKey	ISCOBYCURNAWNW-SEMVFNQBSA-N
InChI	InChI=1S/C77H130O17P2/c1-5-9-13-17-21-25-29-32-35-38-42-45-49-53-57-61-74(79)87- 67-72(93-76(81)63-59-55-51-47-41-28-24-20-16-12-8-4)69-91-95(83,84)89-65-71(78)6 6-90-96(85,86)92-70-73(94-77(82)64-60-56-52-48-44-40-37-34-31-27-23-19-15-11-7-3 )68-88-75(80)62-58-54-50-46-43-39-36-33-30-26-22-18-14-10-6-2/h20-27,32-37,42-46 ,48,71-73,78H,5-19,28-31,38-41,47,49-70H2,1-4H3,(H,83,84)(H,85,86)/b24-20-,25-21 -,26-22-,27-23-,35-32-,36-33-,37-34-,45-42-,46-43-,48-44-/t71-,72-,73-/m1/s1
SMILES	P(OC[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(O)(OC[C@ ](O)([H])COP(OC[C@]([H])(OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCC/C=C\C/C=C\ C/C=C\CCCCC)(O)=O)=O
MS Spectra	-
Status	Active (generated by computational methods)