LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0505BH07

Formula

C₉₆H₁₇₀N₄O₄₂

Exact Mass

Calculate m/z

2051.128976

Sum Composition

Hex(4)-HexNAc(3)-Fuc-Cer 42:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

JCGVNKZKXLAATL-STNQKLIASA-N

InChi (Click to copy)

InChI=1S/C96H170N4O42/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)50-127-92-78(123)76(121)83(62(48-106)135-92)137-95-79(124)86(70(115)58(44-102)131-95)141-90-66(98-53(5)109)74(119)82(61(47-105)133-90)136-94-80(125)88(72(117)59(45-103)130-94)142-91-67(99-54(6)110)85(139-93-77(122)75(120)68(113)51(3)128-93)84(63(49-107)134-91)138-96-81(126)87(71(116)60(46-104)132-96)140-89-65(97-52(4)108)73(118)69(114)57(43-101)129-89/h21-22,39,41,51,55-63,65-96,101-107,111,113-126H,7-20,23-38,40,42-50H2,1-6H3,(H,97,108)(H,98,109)(H,99,110)(H,100,112)/b22-21-,41-39+/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](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](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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC