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	LMGP03019AAN
Common Name	PS(10:0/17:2(9Z,12Z))
Systematic Name	1-decanoyl-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phosphoserine
Synonyms	PS(27:2); PS(10:0_17:2)
Exact Mass	661.3955 (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	C33H60NO10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	Diacylglycerophosphoserines [GP0301]
PubChem Compound ID (CID)	-
InChIKey	KQPWDOIZDBRSMI-YEOORWTGSA-N
InChI	InChI=1S/C33H60NO10P/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-25-32(36)44-29(27- 42-45(39,40)43-28-30(34)33(37)38)26-41-31(35)24-22-20-18-10-8-6-4-2/h9,11,13-14, 29-30H,3-8,10,12,15-28,34H2,1-2H3,(H,37,38)(H,39,40)/b11-9-,14-13-/t29-,30+/m1/s 1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)COC(CCCCCCCCC) =O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)