LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Fucα1-2Galβ1-3GlcNAcβ1-3(Fucα1-2Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0504AZ02

Formula

C₁₀₂H₁₈₀N₄O₅₁

Exact Mass

Calculate m/z

2277.161461

Sum Composition

Hex(5)-HexNAc(3)-Fuc(2)-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

KRDXWVGIBDRQOV-SVOXRFBRSA-N

InChi (Click to copy)

InChI=1S/C102H180N4O51/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-62(118)106-52(53(117)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)45-138-96-82(135)79(132)85(60(44-113)148-96)150-99-83(136)89(73(126)59(43-112)145-99)154-94-64(104-50(6)115)87(71(124)57(41-110)143-94)151-100-84(137)90(155-95-65(105-51(7)116)88(72(125)58(42-111)144-95)153-102-92(78(131)69(122)55(39-108)147-102)157-98-81(134)76(129)67(120)48(4)141-98)74(127)61(149-100)46-139-93-63(103-49(5)114)86(70(123)56(40-109)142-93)152-101-91(77(130)68(121)54(38-107)146-101)156-97-80(133)75(128)66(119)47(3)140-97/h34,36,47-48,52-61,63-102,107-113,117,119-137H,8-33,35,37-46H2,1-7H3,(H,103,114)(H,104,115)(H,105,116)(H,106,118)/b36-34+/t47-,48-,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-,99+,100+,101+,102+/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]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(=O)C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[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]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC