LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3(GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0504BQ03

Formula

C₁₂₀H₂₁₀N₆O₆₁

Exact Mass

Calculate m/z

2711.351509

Sum Composition

Hex(5)-HexNAc(5)-Fuc(2)-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

PKWLEONODCLLOK-REASOSRGSA-N

InChi (Click to copy)

InChI=1S/C120H210N6O61/c1-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-72(142)126-60(61(141)40-38-36-34-32-30-28-23-21-19-17-15-13-11-2)51-164-114-96(161)93(158)100(70(50-135)176-114)178-117-97(162)103(84(149)66(46-131)172-117)182-112-76(124-58(8)139)101(82(147)64(44-129)170-112)180-118-98(163)104(183-113-77(125-59(9)140)102(83(148)65(45-130)171-113)181-120-108(187-116-95(160)92(157)79(144)54(4)167-116)106(86(151)68(48-133)174-120)185-111-74(122-56(6)137)89(154)81(146)63(43-128)169-111)87(152)71(177-118)52-165-109-75(123-57(7)138)90(155)99(69(49-134)175-109)179-119-107(186-115-94(159)91(156)78(143)53(3)166-115)105(85(150)67(47-132)173-119)184-110-73(121-55(5)136)88(153)80(145)62(42-127)168-110/h38,40,53-54,60-71,73-120,127-135,141,143-163H,10-37,39,41-52H2,1-9H3,(H,121,136)(H,122,137)(H,123,138)(H,124,139)(H,125,140)(H,126,142)/b40-38+/t53-,54-,60+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,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-,109-,110-,111-,112+,113+,114-,115-,116-,117+,118+,119+,120+/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]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](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]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC