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	LMSP0507AA03
Common Name	-
Systematic Name	Manα1-3Manβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms	-
Exact Mass	1079.7332 (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	C56H105NO18
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Manα1-3Manβ1-4Glc- (Mollu series) [SP0507]
PubChem Compound ID (CID)	44261942
InChIKey	BHUWZGFARMOALN-YKWUQTMKSA-N
InChI	InChI=1S/C56H105NO18/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-44(62) 57-39(40(61)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)38-70-54-50(68)48(66)52(43( 37-60)73-54)74-56-51(69)53(46(64)42(36-59)72-56)75-55-49(67)47(65)45(63)41(35-58 )71-55/h31,33,39-43,45-56,58-61,63-69H,3-30,32,34-38H2,1-2H3,(H,57,62)/b33-31+/t 39-,40+,41?,42?,43?,45+,46+,47-,48+,49?,50?,51?,52+,53-,54+,55?,56-/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)CCCCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 75 Rings 3 Aromatic Rings 0 Rotatable Bonds 43   van der Waals Molecular Volume 1104.22 Topological Polar Surface Area 313.22 Hydrogen Bond Donors 12 Hydrogen Bond Acceptors 18   logP 10.60 Molar Refractivity 292.59