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	LMGP12010008
Common Name	CL(1'-[16:0/16:0],3'-[16:0/18:0])
Systematic Name	1'-[1-2-di-hexadecanoyl-sn-glycero-3-phospho],3'-[1-hexadecanoyl-2- octadecanoyl-sn-glycero-3-phospho]-sn-glycerol
Synonyms	CL(66:0); CL(16:0_16:0_16:0_18:0)
Exact Mass	1381.0035 (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	C75H146O17P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphoglycerols [GP12]
Sub Class	Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
PubChem Compound ID (CID)	-
InChIKey	FJFNQADURXYENT-UMRXOVFLSA-N
InChI	InChI=1S/C75H146O17P2/c1-5-9-13-17-21-25-29-33-34-38-42-46-50-54-58-62-75(80)92- 71(66-86-73(78)60-56-52-48-44-40-36-31-27-23-19-15-11-7-3)68-90-94(83,84)88-64-6 9(76)63-87-93(81,82)89-67-70(91-74(79)61-57-53-49-45-41-37-32-28-24-20-16-12-8-4 )65-85-72(77)59-55-51-47-43-39-35-30-26-22-18-14-10-6-2/h69-71,76H,5-68H2,1-4H3, (H,81,82)(H,83,84)/t69-,70-,71-/m1/s1
SMILES	P(OC[C@]([H])(OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O)(O)(OC[C@](O)([H])COP (OC[C@]([H])(OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)(O)=O)=O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 94 Rings 0 Aromatic Rings 0 Rotatable Bonds 80   van der Waals Molecular Volume 1484.59 Topological Polar Surface Area 236.95 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 17   logP 25.14 Molar Refractivity 385.83