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	LMGP05059ABN
Common Name	LPGP(20:4(7E,10E,13E,16E)/0:0)
Systematic Name	1-(7E,10E,13E,16E-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol-3'- phosphate)
Synonyms	-
Exact Mass	612.2465 (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	C26H46O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Monoacylglycerophosphoglycerophosphates [GP0505]
PubChem Compound ID (CID)	-
InChIKey	UTBUEXIIBTZMHM-RBBGAWKUSA-N
InChI	InChI=1S/C26H46O12P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)35-2 0-24(27)22-37-40(33,34)38-23-25(28)21-36-39(30,31)32/h4-5,7-8,10-11,13-14,24-25, 27-28H,2-3,6,9,12,15-23H2,1H3,(H,33,34)(H2,30,31,32)/b5-4+,8-7+,11-10+,14-13+/t2 4-,25+/m1/s1
SMILES	[H][C@](O)(COP(O)(O)=O)COP(OC[C@]([H])(O)COC(CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC)=O) (=O)O
MS Spectra	-
Status	Active (generated by computational methods)