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	LMGP20019AA2
Common Name	PC(10:0/20:4(5Z,8Z,10E,14Z)(12OH[S]))
Systematic Name	1-decanoyl-2-(12S-HETE)-sn-glycero-3-phosphocholine
Synonyms	PC(30:4(OH)); PC(10:0/20:4(OH))
Exact Mass	713.4632 (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	C38H68NO9P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphocholines [GP2001]
PubChem Compound ID (CID)	-
InChIKey	NJULGFZEFSTOTH-YUAFQMQRSA-N
InChI	InChI=1S/C38H68NO9P/c1-6-8-10-12-16-21-25-29-37(41)45-33-36(34-47-49(43,44)46-32 -31-39(3,4)5)48-38(42)30-26-22-18-15-14-17-20-24-28-35(40)27-23-19-13-11-9-7-2/h 15,17-20,23-24,28,35-36,40H,6-14,16,21-22,25-27,29-34H2,1-5H3/b18-15-,20-17-,23- 19-,28-24+/t35-,36+/m0/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CCCCC )=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)