LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3GalNAcβ1-3(Fucα1-2Galβ1-3GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0502AV05

Formula

C₉₆H₁₇₂N₄O₄₂

Exact Mass

Calculate m/z

2053.144626

Sum Composition

Hex(4)-HexNAc(3)-Fuc-Cer 42:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

DHDIJTQLXSSUIF-UVXBRYRZSA-N

InChi (Click to copy)

InChI=1S/C96H172N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-64(112)100-55(56(111)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-127-92-79(124)76(121)82(61(47-105)133-92)136-94-80(125)77(122)83(62(48-106)134-94)137-95-81(126)87(141-91-66(98-53(5)109)85(71(116)59(45-103)131-91)139-89-65(97-52(4)108)73(118)69(114)57(43-101)129-89)84(63(49-107)135-95)138-90-67(99-54(6)110)86(72(117)60(46-104)130-90)140-96-88(75(120)70(115)58(44-102)132-96)142-93-78(123)74(119)68(113)51(3)128-93/h39,41,51,55-63,65-96,101-107,111,113-126H,7-38,40,42-50H2,1-6H3,(H,97,108)(H,98,109)(H,99,110)(H,100,112)/b41-39+/t51-,55+,56-,57-,58-,59-,60-,61-,62-,63-,65-,66-,67-,68-,69+,70+,71+,72+,73-,74-,75+,76-,77-,78+,79-,80-,81-,82-,83+,84+,85-,86-,87-,88-,89-,90+,91+,92-,93-,94+,95-,96+/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]3O[C@H](CO)[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](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]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC