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	LMGP20019AAW
Common Name	PC(10:0/20:2(5Z,13E)(9OH[S],11Ke,15OH[S]){8a,12b})
Systematic Name	1-decanoyl-2-PGD2-sn-glycero-3-phosphocholine
Synonyms	PC(30:2(OH2,Ke,ring)); PC(10:0/20:2(OH2,Ke,ring))
Exact Mass	745.4530 (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	C38H68NO11P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphocholines [GP2001]
PubChem Compound ID (CID)	-
InChIKey	LTEVYLIMPLRDBX-QBASFEIRSA-N
InChI	InChI=1S/C38H68NO11P/c1-6-8-10-11-12-13-18-22-37(43)47-29-32(30-49-51(45,46)48-2 7-26-39(3,4)5)50-38(44)23-19-15-14-17-21-33-34(36(42)28-35(33)41)25-24-31(40)20- 16-9-7-2/h14,17,24-25,31-35,40-41H,6-13,15-16,18-23,26-30H2,1-5H3/b17-14-,25-24+ /t31-,32+,33+,34+,35-/m0/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1/ C=C/[C@@H](O)CCCCC)=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)