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	LMGP10010159
Common Name	PA(15:1(9Z)/12:0)
Systematic Name	1-(9Z-pentadecenoyl)-2-dodecanoyl-sn-glycero-3-phosphate
Synonyms	PA(27:1); PA(12:0_15:1)
Exact Mass	576.3791 (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	C30H57O8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	Diacylglycerophosphates [GP1001]
PubChem Compound ID (CID)	-
InChIKey	DJGBKTOHLASDJX-ACWSPVJKSA-N
InChI	InChI=1S/C30H57O8P/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-29(31)36-26-28(27-37-39 (33,34)35)38-30(32)25-23-21-19-16-12-10-8-6-4-2/h11,13,28H,3-10,12,14-27H2,1-2H3 ,(H2,33,34,35)/b13-11-/t28-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 39 Rings 0 Aromatic Rings 0 Rotatable Bonds 30   van der Waals Molecular Volume 609.79 Topological Polar Surface Area 119.36 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 8   logP 9.54 Molar Refractivity 157.50