LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galβ1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0505BI03

Formula

C₉₈H₁₇₄N₄O₄₇

Exact Mass

Calculate m/z

2159.134851

Sum Composition

Hex(5)-HexNAc(3)-Fuc-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

String Representations

InChiKey (Click to copy)

ZFTURTGOKDFRJT-XIBWKYNJSA-N

InChi (Click to copy)

InChI=1S/C98H174N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-62(115)102-52(53(114)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)47-132-93-78(128)75(125)84(60(45-109)141-93)144-97-79(129)87(68(118)55(40-104)136-97)147-91-64(100-50(5)112)72(122)83(59(44-108)139-91)143-96-80(130)89(70(120)56(41-105)135-96)149-92-65(101-51(6)113)86(146-94-76(126)73(123)66(116)48(3)133-94)85(61(46-110)140-92)145-98-81(131)88(69(119)57(42-106)137-98)148-90-63(99-49(4)111)71(121)82(58(43-107)138-90)142-95-77(127)74(124)67(117)54(39-103)134-95/h35,37,48,52-61,63-98,103-110,114,116-131H,7-34,36,38-47H2,1-6H3,(H,99,111)(H,100,112)(H,101,113)(H,102,115)/b37-35+/t48-,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,63-,64-,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+,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](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]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7NC(=O)C)[C@H]6O)[C@H](O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC