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	LMGP03019AAC
Common Name	PS(10:0/12:0)
Systematic Name	1-decanoyl-2-dodecanoyl-sn-glycero-3-phosphoserine
Synonyms	PS(22:0); PS(10:0_12:0)
Exact Mass	595.3485 (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	C28H54NO10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	Diacylglycerophosphoserines [GP0301]
PubChem Compound ID (CID)	-
InChIKey	QIYBTGJHUJKTQR-RPBOFIJWSA-N
InChI	InChI=1S/C28H54NO10P/c1-3-5-7-9-11-12-14-16-18-20-27(31)39-24(22-37-40(34,35)38- 23-25(29)28(32)33)21-36-26(30)19-17-15-13-10-8-6-4-2/h24-25H,3-23,29H2,1-2H3,(H, 32,33)(H,34,35)/t24-,25+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCCCC)=O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)