LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galβ1-4GlcNAcβ1-3(Fucα1-2Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0505CL06

Formula

C₁₀₄H₁₈₆N₄O₄₇

Exact Mass

Calculate m/z

2243.228751

Sum Composition

Hex(5)-HexNAc(3)-Fuc-Cer 44:1;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)

BSSFOODVTSCQBU-MXBSWZLBSA-N

InChi (Click to copy)

InChI=1S/C104H186N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-68(120)108-58(59(119)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)52-138-99-86(135)83(132)92(66(51-115)147-99)151-102-87(136)93(75(124)62(47-111)142-102)153-97-71(107-57(6)118)79(128)90(65(50-114)146-97)150-103-88(137)94(154-98-70(106-56(5)117)78(127)89(64(49-113)145-98)149-101-85(134)81(130)73(122)60(45-109)141-101)76(125)67(148-103)53-139-96-69(105-55(4)116)77(126)91(63(48-112)144-96)152-104-95(82(131)74(123)61(46-110)143-104)155-100-84(133)80(129)72(121)54(3)140-100/h41,43,54,58-67,69-104,109-115,119,121-137H,7-40,42,44-53H2,1-6H3,(H,105,116)(H,106,117)(H,107,118)(H,108,120)/b43-41+/t54-,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+/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](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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC