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	LMGP20049AAV
Common Name	PS(10:0/20:2(5Z,13E)(11OH[R],9Ke,15OH[S]){8a,12b})
Systematic Name	1-decanoyl-2-PGE2-sn-glycero-3-phosphoserine
Synonyms	PS(30:2(OH2,Ke,ring)); PS(10:0/20:2(OH2,Ke,ring))
Exact Mass	747.3959 (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	C36H62NO13P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoserines [GP2004]
PubChem Compound ID (CID)	-
InChIKey	AQROMSRSEMNIMR-XWVFSNIRSA-N
InChI	InChI=1S/C36H62NO13P/c1-3-5-7-8-9-10-15-19-34(41)47-24-28(25-48-51(45,46)49-26-3 1(37)36(43)44)50-35(42)20-16-12-11-14-18-29-30(33(40)23-32(29)39)22-21-27(38)17- 13-6-4-2/h11,14,21-22,27-31,33,38,40H,3-10,12-13,15-20,23-26,37H2,1-2H3,(H,43,44 )(H,45,46)/b14-11-,22-21+/t27-,28+,29+,30+,31-,33+/m0/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C= C/[C@@H](O)CCCCC)=O)COC(CCCCCCCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)