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	LMGP03010161
Common Name	PS(15:1(9Z)/12:0)
Systematic Name	1-(9Z-pentadecenoyl)-2-dodecanoyl-sn-glycero-3-phosphoserine
Synonyms	PS(27:1); PS(12:0_15:1)
Exact Mass	663.4111 (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	C33H62NO10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	Diacylglycerophosphoserines [GP0301]
PubChem Compound ID (CID)	-
InChIKey	SHFDUEUCBVUBOB-SGLFAEFCSA-N
InChI	InChI=1S/C33H62NO10P/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-31(35)41-26-29(27-42- 45(39,40)43-28-30(34)33(37)38)44-32(36)25-23-21-19-16-12-10-8-6-4-2/h11,13,29-30 H,3-10,12,14-28,34H2,1-2H3,(H,37,38)(H,39,40)/b13-11-/t29-,30+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCC)=O) (=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 45 Rings 0 Aromatic Rings 0 Rotatable Bonds 34   van der Waals Molecular Volume 687.63 Topological Polar Surface Area 171.68 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 10   logP 9.37 Molar Refractivity 177.98