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	LMGP03010425
Common Name	PS(18:4(6Z,9Z,12Z,15Z)/12:0)
Systematic Name	1-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-2-dodecanoyl-sn-glycero-3-phosphoserine
Synonyms	PS(30:4); PS(12:0_18:4)
Exact Mass	699.4111 (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	C36H62NO10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	Diacylglycerophosphoserines [GP0301]
PubChem Compound ID (CID)	-
InChIKey	JYMTZXSHDGPIRC-QWMSTBEHSA-N
InChI	InChI=1S/C36H62NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-34(38)44-29- 32(30-45-48(42,43)46-31-33(37)36(40)41)47-35(39)28-26-24-22-19-12-10-8-6-4-2/h5, 7,11,13,15-16,18,20,32-33H,3-4,6,8-10,12,14,17,19,21-31,37H2,1-2H3,(H,40,41)(H,4 2,43)/b7-5-,13-11-,16-15-,20-18-/t32-,33+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CCCC/C=C\C/C=C\C/C=C\ C/C=C\CC)=O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 48 Rings 0 Aromatic Rings 0 Rotatable Bonds 34   van der Waals Molecular Volume 731.61 Topological Polar Surface Area 171.68 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 10   logP 9.87 Molar Refractivity 191.55