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

Download as...
MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

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

Other Databases

PubChem CID

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