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	LMSP0507AA05
Common Name	-
Systematic Name	Manα1-3Manβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms	-
Exact Mass	1135.7958 (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	C60H113NO18
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Manα1-3Manβ1-4Glc- (Mollu series) [SP0507]
PubChem Compound ID (CID)	44261944
InChIKey	XSSHLPPXRYMVLX-UEBHLKKWSA-N
InChI	InChI=1S/C60H113NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34- 36-38-48(66)61-43(44(65)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)42-74-58-54(72) 52(70)56(47(41-64)77-58)78-60-55(73)57(50(68)46(40-63)76-60)79-59-53(71)51(69)49 (67)45(39-62)75-59/h35,37,43-47,49-60,62-65,67-73H,3-34,36,38-42H2,1-2H3,(H,61,6 6)/b37-35+/t43-,44+,45?,46?,47?,49+,50+,51-,52+,53?,54?,55?,56+,57-,58+,59?,60-/ m0/s1
SMILES	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O)[C @H](O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O)C2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCC CCC
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 79 Rings 3 Aromatic Rings 0 Rotatable Bonds 47   van der Waals Molecular Volume 1173.42 Topological Polar Surface Area 313.22 Hydrogen Bond Donors 12 Hydrogen Bond Acceptors 18   logP 12.16 Molar Refractivity 311.05