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	LMGP03019AAK
Common Name	PS(10:0/16:1(9Z))
Systematic Name	1-decanoyl-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphoserine
Synonyms	PS(26:1); PS(10:0_16:1)
Exact Mass	649.3955 (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	C32H60NO10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	Diacylglycerophosphoserines [GP0301]
PubChem Compound ID (CID)	-
InChIKey	JUGYYHDVMKBVMW-SRCAZTFQSA-N
InChI	InChI=1S/C32H60NO10P/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-31(35)43-28(26-41- 44(38,39)42-27-29(33)32(36)37)25-40-30(34)23-21-19-17-10-8-6-4-2/h12-13,28-29H,3 -11,14-27,33H2,1-2H3,(H,36,37)(H,38,39)/b13-12-/t28-,29+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCC/C=C\CCCCCC)=O)COC(CCCCCCCCC)=O)( =O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)