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	LMGL03049QF7
Common Name	TG(P-16:1(9Z)/13:0/18:4(9E,11E,13E,15E))
Systematic Name	1-(1Z,9Z-hexadecadienyl)-2-tridecanoyl-3-(9E,11E,13E,15E-octadecatetraenoyl)- sn-glycerol
Synonyms	TG(P-47:5); TG(P-16:1_13:0_18:4)
Exact Mass	766.6475 (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	C50H86O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)	-
InChIKey	HGLBRKSTAUCUOX-MPZONKRJSA-N
InChI	InChI=1S/C50H86O5/c1-4-7-10-13-16-19-22-24-26-27-29-32-34-37-40-43-49(51)54-47-4 8(55-50(52)44-41-38-35-31-21-18-15-12-9-6-3)46-53-45-42-39-36-33-30-28-25-23-20- 17-14-11-8-5-2/h7,10,13,16,19-20,22-24,26,42,45,48H,4-6,8-9,11-12,14-15,17-18,21 ,25,27-41,43-44,46-47H2,1-3H3/b10-7+,16-13+,22-19+,23-20-,26-24+,45-42-/t48-/m1/ s1
SMILES	C(OC(=O)CCCCCCC/C=C/C=C/C=C/C=C/CC)[C@]([H])(OC(CCCCCCCCCCCC)=O)CO/C=C\CCCCCC/C= C\CCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)