Structure Database (LMSD)

Systematic Name
KDNα2-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601GF04
Formula
C81H146N2O35
Exact Mass
Calculate m/z
1706.970623
Sum Composition
Hex(3)-HexNAc-Fuc-KDN-Cer 40:1;O2
Status
Computationally Generated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Acidic glycosphingolipids [SP06]
Gangliosides [SP0601]

Biological Context

String Representations

InChiKey (Click to copy)
FLLXRWSIBCEEBW-IVFHXSHQSA-N
InChi (Click to copy)
InChI=1S/C81H146N2O35/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-56(93)83-48(49(90)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)45-107-76-66(102)64(100)69(54(43-87)112-76)113-78-67(103)72(61(97)52(41-85)109-78)116-75-57(82-47(4)89)71(115-77-65(101)63(99)58(94)46(3)108-77)70(55(44-88)111-75)114-79-68(104)74(62(98)53(42-86)110-79)118-81(80(105)106)39-50(91)59(95)73(117-81)60(96)51(92)40-84/h35,37,46,48-55,57-79,84-88,90-92,94-104H,5-34,36,38-45H2,1-4H3,(H,82,89)(H,83,93)(H,105,106)/b37-35+/t46-,48+,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+,81+/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]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44263175

Calculated Physicochemical Properties

Heavy Atoms 118
Rings 6
Aromatic Rings 0
Rotatable Bonds 57
Van der Waals Molecular Volume 1654.79
Topological Polar Surface Area 603.05
Hydrogen Bond Donors 22
Hydrogen Bond Acceptors 35
logP 10.39
Molar Refractivity 436.28

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Created at
-
Updated at
21st Jul 2021