LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3GalNAcβ1-3(Fucα1-2Galβ1-3GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0502AV08

Formula

C₉₈H₁₇₄N₄O₄₂

Exact Mass

Calculate m/z

2079.160276

Sum Composition

Hex(4)-HexNAc(3)-Fuc-Cer 44:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

FBHZENQZMFSPTO-DQEFTLLYSA-N

InChi (Click to copy)

InChI=1S/C98H174N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-66(114)102-57(58(113)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)52-129-94-81(126)78(123)84(63(49-107)135-94)138-96-82(127)79(124)85(64(50-108)136-96)139-97-83(128)89(143-93-68(100-55(5)111)87(73(118)61(47-105)133-93)141-91-67(99-54(4)110)75(120)71(116)59(45-103)131-91)86(65(51-109)137-97)140-92-69(101-56(6)112)88(74(119)62(48-106)132-92)142-98-90(77(122)72(117)60(46-104)134-98)144-95-80(125)76(121)70(115)53(3)130-95/h21-22,41,43,53,57-65,67-98,103-109,113,115-128H,7-20,23-40,42,44-52H2,1-6H3,(H,99,110)(H,100,111)(H,101,112)(H,102,114)/b22-21-,43-41+/t53-,57+,58-,59-,60-,61-,62-,63-,64-,65-,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+,97-,98+/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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC