In-Silico Structure Database (LMISSD)
Systematic Name
GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
LM ID
LMSP0505CG03
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1631.949827
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505]
String Representations
InChiKey (Click to copy)
ALYWMHIJBCOFBM-IPIOIIGGSA-N
InChi (Click to copy)
InChI=1S/C78H141N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-54(90)81-47(48(89)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)43-102-75-65(99)63(97)68(52(41-85)108-75)109-77-66(100)72(60(94)50(39-83)105-77)113-74-56(80-46(5)88)70(111-76-64(98)62(96)57(91)44(3)103-76)69(53(42-86)107-74)110-78-67(101)71(59(93)51(40-84)106-78)112-73-55(79-45(4)87)61(95)58(92)49(38-82)104-73/h34,36,44,47-53,55-78,82-86,89,91-101H,6-33,35,37-43H2,1-5H3,(H,79,87)(H,80,88)(H,81,90)/b36-34+/t44?,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-/m0/s1
SMILES (Click to copy)
CC1O[C@@H](O[C@@H]2[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@@H](O[C@H]4OC(CO)[C@H](O)[C@@H](O)C4NC(C)=O)C3O)C(CO)O[C@H](O[C@@H]3[C@H](O)C(CO)O[C@H](O[C@H]4C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]4O)C3O)C2NC(C)=O)[C@H](O)C(O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
113
Rings
6
Aromatic Rings
0
Rotatable Bonds
53
Van der Waals Molecular Volume
1587.52
Topological Polar Surface Area
554.39
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
32
logP
10.26
Molar Refractivity
420.93