Structure Database (LMSD)

Common Name
type I A antigen(d18:1/24:0)
Systematic Name
GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0504AF05
Formula
C82H149N3O32
Exact Mass
Calculate m/z
1688.012427
Sum Composition
Hex(3)-HexNAc(2)-Fuc-Cer 42:1;O2
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glc- (Lacto series) [SP0504]

Reactions

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Reactions graph legend

String Representations

InChiKey (Click to copy)
YGIWKPDRNBVZGX-RJFUSWJESA-N
InChi (Click to copy)
InChI=1S/C82H149N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-58(94)85-51(52(93)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)47-106-79-70(104)68(102)72(57(46-90)112-79)113-81-71(105)74(64(98)55(44-88)110-81)115-78-60(84-50(5)92)73(63(97)54(43-87)109-78)114-82-76(117-80-69(103)67(101)61(95)48(3)107-80)75(65(99)56(45-89)111-82)116-77-59(83-49(4)91)66(100)62(96)53(42-86)108-77/h38,40,48,51-57,59-82,86-90,93,95-105H,6-37,39,41-47H2,1-5H3,(H,83,91)(H,84,92)(H,85,94)/b40-38+/t48-,51+,52-,53-,54-,55-,56-,57-,59-,60-,61-,62+,63-,64+,65+,66-,67-,68-,69+,70-,71-,72-,73-,74+,75+,76-,77-,78+,79-,80-,81+,82+/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]5NC(=O)C)[C@H]4O[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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44260656

Calculated Physicochemical Properties

Heavy Atoms 117
Rings 6
Aromatic Rings 0
Rotatable Bonds 57
Van der Waals Molecular Volume 1656.72
Topological Polar Surface Area 554.39
Hydrogen Bond Donors 20
Hydrogen Bond Acceptors 32
logP 11.82
Molar Refractivity 439.40

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Created at
-
Updated at
26th Jul 2021