LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3Galβ1-4GlcNAcβ1-3(Fucα1-2(GalNAcα1-3)Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0505DZ05

Formula

C₁₁₈H₂₀₈N₆O₅₇

Exact Mass

Calculate m/z

2621.356199

Sum Composition

Hex(5)-HexNAc(5)-Fuc-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)

AASWGZWNPYBYTK-XGLMHRHASA-N

InChi (Click to copy)

InChI=1S/C118H208N6O57/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-74(140)124-62(63(139)43-41-39-37-35-33-31-22-20-18-16-14-12-10-2)54-160-113-95(156)93(154)102(72(53-133)171-113)175-116-97(158)104(84(145)67(48-128)166-116)178-111-78(122-60(7)137)91(152)100(71(52-132)169-111)174-117-98(159)105(179-112-79(123-61(8)138)90(151)99(70(51-131)170-112)173-115-96(157)103(83(144)66(47-127)165-115)177-109-75(119-57(4)134)87(148)81(142)64(45-125)163-109)86(147)73(172-117)55-161-108-77(121-59(6)136)89(150)101(69(50-130)168-108)176-118-107(181-114-94(155)92(153)80(141)56(3)162-114)106(85(146)68(49-129)167-118)180-110-76(120-58(5)135)88(149)82(143)65(46-126)164-110/h41,43,56,62-73,75-118,125-133,139,141-159H,9-40,42,44-55H2,1-8H3,(H,119,134)(H,120,135)(H,121,136)(H,122,137)(H,123,138)(H,124,140)/b43-41+/t56-,62+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,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-,109-,110-,111+,112+,113-,114-,115+,116+,117+,118+/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]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(=O)C)[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]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(=O)C)[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