In-Silico Structure Database (LMISSD)
Systematic Name
GalNAcα1-3(Fucα1-2)Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
LM ID
LMSP0502AJ02
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1765.971352
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)
QXWAZGIJBVZJKW-NGPJJVOYSA-N
InChi (Click to copy)
InChI=1S/C82H147N3O37/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-54(95)85-46(47(94)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)42-109-78-67(106)64(103)70(52(40-90)115-78)117-80-68(107)65(104)71(53(41-91)116-80)118-81-69(108)73(60(99)50(38-88)113-81)120-77-56(84-45(5)93)72(59(98)49(37-87)112-77)119-82-75(122-79-66(105)63(102)57(96)43(3)110-79)74(61(100)51(39-89)114-82)121-76-55(83-44(4)92)62(101)58(97)48(36-86)111-76/h32,34,43,46-53,55-82,86-91,94,96-108H,6-31,33,35-42H2,1-5H3,(H,83,92)(H,84,93)(H,85,95)/b34-32+/t43?,46-,47+,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-,75?,76?,77-,78+,79+,80-,81?,82-/m0/s1
SMILES (Click to copy)
CC1O[C@@H](OC2[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@@H](O)C3NC(C)=O)[C@H](O)C(CO)O[C@@H]2O[C@H]2C(NC(C)=O)[C@H](OC(CO)[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)CCCCCCCCCCCCCCCCC)[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
122
Rings
7
Aromatic Rings
0
Rotatable Bonds
54
Van der Waals Molecular Volume
1688.31
Topological Polar Surface Area
635.61
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
37
logP
9.02
Molar Refractivity
447.38