LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Fucα1-2Galβ1-4GlcNAcβ1-3(Fucα1-2Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0505AR05

Formula

C₁₀₈H₁₉₂N₄O₅₁

Exact Mass

Calculate m/z

2361.255361

Sum Composition

Hex(5)-HexNAc(3)-Fuc(2)-Cer 42:1;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)

PLXNDOOGEQFQGV-ZMYZTTMTSA-N

InChi (Click to copy)

InChI=1S/C108H192N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(124)112-58(59(123)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)51-144-102-88(141)85(138)94(66(50-119)154-102)157-105-89(142)95(76(129)62(46-115)148-105)160-100-70(110-56(6)121)79(132)91(64(48-117)152-100)156-106-90(143)96(161-101-71(111-57(7)122)80(133)93(65(49-118)153-101)159-108-98(84(137)75(128)61(45-114)150-108)163-104-87(140)82(135)73(126)54(4)147-104)77(130)67(155-106)52-145-99-69(109-55(5)120)78(131)92(63(47-116)151-99)158-107-97(83(136)74(127)60(44-113)149-107)162-103-86(139)81(134)72(125)53(3)146-103/h40,42,53-54,58-67,69-108,113-119,123,125-143H,8-39,41,43-52H2,1-7H3,(H,109,120)(H,110,121)(H,111,122)(H,112,124)/b42-40+/t53-,54-,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,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-,103-,104-,105+,106+,107+,108+/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]5O[C@H](CO)[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](O)[C@H]5NC(=O)C)[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]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC