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	LMSP0504AD06
Common Name	-
Systematic Name	Fucα1-2Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms	-
Exact Mass	1512.9644 (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	C76H140N2O27
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem Compound ID (CID)	44260641
InChIKey	HAUQNNHMYDYBLQ-XYWPVPJOSA-N
InChI	InChI=1S/C76H140N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-3 4-36-38-40-42-56(85)78-50(51(84)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)47-96- 73-66(94)64(92)68(55(46-82)101-73)102-75-67(95)70(61(89)54(45-81)99-75)104-72-57 (77-49(4)83)69(60(88)53(44-80)98-72)103-76-71(63(91)59(87)52(43-79)100-76)105-74 -65(93)62(90)58(86)48(3)97-74/h39,41,48,50-55,57-76,79-82,84,86-95H,5-38,40,42-4 7H2,1-4H3,(H,77,83)(H,78,85)/b41-39+/t48?,50-,51+,52?,53?,54?,55?,57?,58+,59-,60 +,61-,62?,63-,64+,65-,66?,67?,68+,69+,70-,71?,72-,73+,74+,75-,76-/m0/s1
SMILES	CC(=O)NC1[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2 O)[C@H](O)C(CO)O[C@H]1O[C@@H]1C(O)[C@H](O[C@H]2[C@H](O)C(O)[C@H](OC[C@H](NC(=O)C CCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)OC(CO)[C@@H]1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 105 Rings 5 Aromatic Rings 0 Rotatable Bonds 55   van der Waals Molecular Volume 1512.97 Topological Polar Surface Area 464.30 Hydrogen Bond Donors 17 Hydrogen Bond Acceptors 27   logP 12.91 Molar Refractivity 401.35