In-Silico Structure Database (LMISSD)
Systematic Name
Fucα1-3GlcNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
LM ID
LMSP0505DE04
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1456.901753
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)
IKHJOYCIGXRCBJ-DQSYCMKNSA-N
InChi (Click to copy)
InChI=1S/C72H132N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-52(81)74-46(47(80)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)43-92-69-61(89)59(87)64(51(42-78)97-69)98-71-63(91)67(57(85)50(41-77)95-71)101-72-62(90)66(56(84)49(40-76)96-72)100-68-53(73-45(4)79)65(55(83)48(39-75)94-68)99-70-60(88)58(86)54(82)44(3)93-70/h35,37,44,46-51,53-72,75-78,80,82-91H,5-34,36,38-43H2,1-4H3,(H,73,79)(H,74,81)/b37-35+/t44?,46-,47+,48?,49?,50?,51?,53?,54+,55+,56-,57-,58?,59+,60-,61?,62?,63?,64+,65+,66-,67-,68-,69+,70+,71-,72?/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)[C@H](O)C(CO)O[C@H]1O[C@@H]1C(O)[C@@H](O[C@H]2[C@@H](O)C(CO)O[C@@H](O[C@H]3[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC3CO)C2O)OC(CO)[C@@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
101
Rings
5
Aromatic Rings
0
Rotatable Bonds
51
Van der Waals Molecular Volume
1443.77
Topological Polar Surface Area
464.30
Hydrogen Bond Donors
17
Hydrogen Bond Acceptors
27
logP
11.35
Molar Refractivity
382.88