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	LMSP0504BU07
Common Name	-
Systematic Name	Galα1-3Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms	-
Exact Mass	1498.9123 (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	C74H134N2O28
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem Compound ID (CID)	44260970
InChIKey	DBFUREGVSQXLQN-KQFNHKEBSA-N
InChI	InChI=1S/C74H134N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-3 5-37-39-54(84)76-47(48(83)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)45-95-71-63(9 2)61(90)66(53(44-81)100-71)101-73-64(93)68(58(87)51(42-79)98-73)103-70-55(75-46( 3)82)67(57(86)50(41-78)96-70)102-74-65(94)69(59(88)52(43-80)99-74)104-72-62(91)6 0(89)56(85)49(40-77)97-72/h18-19,36,38,47-53,55-74,77-81,83,85-94H,4-17,20-35,37 ,39-45H2,1-3H3,(H,75,82)(H,76,84)/b19-18-,38-36+/t47-,48+,49?,50?,51?,52?,53?,55 ?,56-,57+,58-,59-,60-,61+,62?,63?,64?,65?,66+,67+,68-,69-,70-,71+,72?,73-,74-/m0 /s1
SMILES	CC(=O)NC1[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)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)CC CCCCCCCCCCC/C=C\CCCCCCCC)[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 104 Rings 5 Aromatic Rings 0 Rotatable Bonds 53   van der Waals Molecular Volume 1484.52 Topological Polar Surface Area 484.53 Hydrogen Bond Donors 18 Hydrogen Bond Acceptors 28   logP 11.17 Molar Refractivity 393.92