LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3(Galα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0505AT06

Formula

C₁₂₂H₂₁₆N₄O₆₁

Exact Mass

Calculate m/z

2713.392311

Sum Composition

Hex(7)-HexNAc(3)-Fuc(2)-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)

IUIXJWNJZVNSMZ-LXUSHFTCSA-N

InChi (Click to copy)

InChI=1S/C122H216N4O61/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-74(140)126-62(63(139)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)55-164-114-98(161)93(156)104(72(54-135)176-114)179-119-99(162)105(82(145)66(48-129)170-119)182-112-76(124-60(6)137)87(150)101(70(52-133)174-112)178-120-100(163)106(183-113-77(125-61(7)138)88(151)103(71(53-134)175-113)181-122-110(187-116-95(158)90(153)79(142)58(4)167-116)108(84(147)68(50-131)172-122)185-118-97(160)92(155)81(144)65(47-128)169-118)85(148)73(177-120)56-165-111-75(123-59(5)136)86(149)102(69(51-132)173-111)180-121-109(186-115-94(157)89(152)78(141)57(3)166-115)107(83(146)67(49-130)171-121)184-117-96(159)91(154)80(143)64(46-127)168-117/h42,44,57-58,62-73,75-122,127-135,139,141-163H,8-41,43,45-56H2,1-7H3,(H,123,136)(H,124,137)(H,125,138)(H,126,140)/b44-42+/t57-,58-,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-,119+,120+,121+,122+/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]7O)[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]7O)[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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC