In-Silico Structure Database (LMISSD)
Systematic Name
GalNAcβ1-3Galα1-3Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:0)
LM ID
LMSP0502AX05
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1987.086443
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)
IRRMNZJPLVRGRC-QZKIATCMSA-N
InChi (Click to copy)
InChI=1S/C92H166N2O43/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-60(105)94-50(51(104)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)48-122-86-71(115)69(113)78(58(46-101)129-86)131-87-72(116)70(114)79(59(47-102)130-87)132-88-74(118)81(64(108)54(42-97)124-88)134-90-76(120)83(66(110)56(44-99)126-90)136-92-77(121)84(67(111)57(45-100)128-92)137-91-75(119)82(65(109)55(43-98)127-91)135-89-73(117)80(63(107)53(41-96)125-89)133-85-61(93-49(3)103)68(112)62(106)52(40-95)123-85/h36,38,50-59,61-92,95-102,104,106-121H,4-35,37,39-48H2,1-3H3,(H,93,103)(H,94,105)/b38-36+/t50-,51+,52?,53?,54?,55?,56?,57?,58?,59?,61?,62-,63-,64-,65-,66-,67-,68+,69+,70+,71?,72?,73?,74?,75?,76?,77?,78+,79-,80-,81-,82-,83-,84-,85-,86+,87-,88?,89?,90?,91?,92?/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O)[C@@H](O)C(CO)O[C@H]1O[C@@H]1C(O)[C@@H](O[C@@H]2C(O)[C@@H](O[C@@H]3C(O)[C@@H](O[C@@H]4C(O)[C@@H](O[C@@H]5C(O)[C@H](O[C@@H]6[C@H](O)C(O)[C@H](O[C@H]7[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC7CO)OC6CO)OC(CO)[C@@H]5O)OC(CO)[C@@H]4O)OC(CO)[C@@H]3O)OC(CO)[C@@H]2O)OC(CO)[C@@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
137
Rings
8
Aromatic Rings
0
Rotatable Bonds
63
Van der Waals Molecular Volume
1893.33
Topological Polar Surface Area
728.19
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
43
logP
10.01
Molar Refractivity
501.07