Structure Database (LMSD)
Systematic Name
Fucα1-2Galβ1-3GalNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0506BB07
Formula
Exact Mass
Calculate m/z
1644.970228
Status
Active (generated by computational methods)
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
XCISOTPYHHZLLD-WYOJLYLOSA-N
InChi (Click to copy)
InChI=1S/C80H144N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(90)82-49(50(89)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-103-76-67(100)65(98)70(55(45-87)109-76)110-78-69(102)73(62(95)54(44-86)106-78)113-79-68(101)72(61(94)53(43-85)107-79)112-75-57(81-48(4)88)71(60(93)52(42-84)105-75)111-80-74(64(97)59(92)51(41-83)108-80)114-77-66(99)63(96)58(91)47(3)104-77/h19-20,37,39,47,49-55,57-80,83-87,89,91-102H,5-18,21-36,38,40-46H2,1-4H3,(H,81,88)(H,82,90)/b20-19-,39-37+/t47-,49+,50-,51-,52-,53-,54-,55-,57-,58-,59+,60+,61+,62+,63-,64+,65-,66+,67-,68-,69-,70-,71-,72+,73+,74-,75+,76-,77-,78+,79-,80+/m1/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@H]5O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
114
Rings
6
Aromatic Rings
0
Rotatable Bonds
55
Van der Waals Molecular Volume
1611.12
Topological Polar Surface Area
545.52
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
32
logP
11.45
Molar Refractivity
427.71
Admin
Created at
-
Updated at
26th Jul 2021