In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:0)
LM ID
LMSP0502AE05
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1500.927968
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)
LDNVMMLJZIZSLS-MGRXFASUSA-N
InChi (Click to copy)
InChI=1S/C74H136N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-54(84)76-47(48(83)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)45-95-71-63(92)60(89)66(52(43-80)99-71)101-73-64(93)61(90)67(53(44-81)100-73)102-74-65(94)69(58(87)51(42-79)98-74)104-70-55(75-46(3)82)68(57(86)50(41-78)96-70)103-72-62(91)59(88)56(85)49(40-77)97-72/h36,38,47-53,55-74,77-81,83,85-94H,4-35,37,39-45H2,1-3H3,(H,75,82)(H,76,84)/b38-36+/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 (Click to copy)
CC(=O)NC1[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)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](OC2CO)O[C@H]2[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)OC(CO)[C@@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
104
Rings
5
Aromatic Rings
0
Rotatable Bonds
54
Van der Waals Molecular Volume
1487.16
Topological Polar Surface Area
484.53
Hydrogen Bond Donors
18
Hydrogen Bond Acceptors
28
logP
11.39
Molar Refractivity
394.02