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	LMSP0506AA07
Common Name	-
Systematic Name	Fucα1-2Galα1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms	-
Exact Mass	1263.8431 (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	C66H121NO21
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem Compound ID (CID)	44261858
InChIKey	HSMIUXQHRWGWNY-BXBMAXCHSA-N
InChI	InChI=1S/C66H121NO21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35 -37-39-52(73)67-46(47(71)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-81-63-58(79 )57(78)60(51(43-70)85-63)86-65-59(80)61(55(76)50(42-69)83-65)87-66-62(56(77)54(7 5)49(41-68)84-66)88-64-53(74)48(72)40-45(3)82-64/h18-19,36,38,45-51,53-66,68-72, 74-80H,4-17,20-35,37,39-44H2,1-3H3,(H,67,73)/b19-18-,38-36+/t45?,46-,47+,48?,49? ,50?,51?,53-,54-,55-,56-,57+,58?,59?,60+,61-,62?,63+,64-,65-,66?/m0/s1
SMILES	-
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 89 Rings 4 Aromatic Rings 0 Rotatable Bonds 48   van der Waals Molecular Volume 1297.38 Topological Polar Surface Area 374.21 Hydrogen Bond Donors 14 Hydrogen Bond Acceptors 23   logP 12.22 Molar Refractivity 344.74