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	LMSP0506AL01
Common Name	-
Systematic Name	GalNAcα1-3GalNAcβ1-3Galα1-3(GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms	-
Exact Mass	1632.9087 (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	C76H136N4O33
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem Compound ID (CID)	44261900
InChIKey	BZLFLNUAVZXXSQ-BWOFGPGGSA-N
InChI	InChI=1S/C76H136N4O33/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-45(89)44(80-52( 90)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)39-102-74-64(99)63(98)67(50(38-85)1 08-74)110-76-66(101)70(60(95)51(109-76)40-103-71-53(77-41(3)86)61(96)56(91)46(34 -81)104-71)113-75-65(100)69(59(94)49(37-84)107-75)112-73-55(79-43(5)88)68(58(93) 48(36-83)106-73)111-72-54(78-42(4)87)62(97)57(92)47(35-82)105-72/h30,32,44-51,53 -76,81-85,89,91-101H,6-29,31,33-40H2,1-5H3,(H,77,86)(H,78,87)(H,79,88)(H,80,90)/ b32-30+/t44-,45+,46?,47?,48?,49?,50?,51?,53?,54?,55?,56+,57-,58-,59-,60-,61+,62+ ,63+,64?,65?,66?,67+,68+,69-,70-,71+,72?,73-,74+,75?,76-/m0/s1
SMILES	CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@ H](O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C @H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O )[C@H](O)/C=C/CCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 113 Rings 6 Aromatic Rings 0 Rotatable Bonds 51   van der Waals Molecular Volume 1570.07 Topological Polar Surface Area 583.49 Hydrogen Bond Donors 21 Hydrogen Bond Acceptors 33   logP 8.10 Molar Refractivity 415.96