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	LMGP20079AAW
Common Name	PA(10:0/20:2(5Z,13E)(9OH[S],11Ke,15OH[S]){8a,12b})
Systematic Name	1-decanoyl-2-PGD2-sn-glycero-3-phosphate
Synonyms	PA(30:2(OH2,Ke,ring)); PA(10:0/20:2(OH2,Ke,ring))
Exact Mass	660.3639 (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	C33H57O11P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphates [GP2007]
PubChem Compound ID (CID)	-
InChIKey	FOWYCVJILWQBKN-CLEZUFSASA-N
InChI	InChI=1S/C33H57O11P/c1-3-5-7-8-9-10-15-19-32(37)42-24-27(25-43-45(39,40)41)44-33 (38)20-16-12-11-14-18-28-29(31(36)23-30(28)35)22-21-26(34)17-13-6-4-2/h11,14,21- 22,26-30,34-35H,3-10,12-13,15-20,23-25H2,1-2H3,(H2,39,40,41)/b14-11-,22-21+/t26- ,27+,28+,29+,30-/m0/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCC/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCC CC)=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)