In-Silico Structure Database (LMISSD)
Systematic Name
Fucα1-2Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:0)
LM ID
LMSP0502AU06
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1471.937804
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502]
String Representations
InChiKey (Click to copy)
YQVIOIJOVOKVCL-FTLRCAHESA-N
InChi (Click to copy)
InChI=1S/C74H137NO27/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-54(81)75-48(49(80)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)46-93-70-63(90)60(87)66(52(44-78)97-70)99-72-64(91)61(88)67(53(45-79)98-72)100-73-65(92)68(57(84)51(43-77)95-73)101-74-69(59(86)56(83)50(42-76)96-74)102-71-62(89)58(85)55(82)47(3)94-71/h38,40,47-53,55-74,76-80,82-92H,4-37,39,41-46H2,1-3H3,(H,75,81)/b40-38+/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 (Click to copy)
CC1O[C@@H](OC2[C@@H](OC(CO)[C@@H](O)[C@H]2O)O[C@H]2C(O)[C@H](OC(CO)[C@H]2O)O[C@@H]2C(CO)O[C@H](O[C@H]3C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]3O)C(O)[C@@H]2O)[C@H](O)C(O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
102
Rings
5
Aromatic Rings
0
Rotatable Bonds
54
Van der Waals Molecular Volume
1470.01
Topological Polar Surface Area
455.43
Hydrogen Bond Donors
17
Hydrogen Bond Acceptors
27
logP
12.77
Molar Refractivity
389.75