In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)
LM ID
LMSP0504AB05
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1338.875143
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glc- (Lacto series) [SP0504]
String Representations
InChiKey (Click to copy)
UFNRFGMPKULHSF-MDRLWBEHSA-N
InChi (Click to copy)
InChI=1S/C68H126N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(77)70-46(47(76)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-86-66-60(84)58(82)62(51(43-74)90-66)91-68-61(85)64(56(80)50(42-73)89-68)93-65-53(69-45(3)75)63(55(79)49(41-72)87-65)92-67-59(83)57(81)54(78)48(40-71)88-67/h36,38,46-51,53-68,71-74,76,78-85H,4-35,37,39-44H2,1-3H3,(H,69,75)(H,70,77)/b38-36+/t46-,47+,48?,49?,50?,51?,53?,54-,55+,56-,57-,58+,59?,60?,61?,62+,63+,64-,65-,66+,67-,68-/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](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)OC(CO)[C@@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
93
Rings
4
Aromatic Rings
0
Rotatable Bonds
51
Van der Waals Molecular Volume
1351.77
Topological Polar Surface Area
403.31
Hydrogen Bond Donors
15
Hydrogen Bond Acceptors
23
logP
11.85
Molar Refractivity
358.33