LIPID MAPS

Structure Database (LMSD)

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Common Name

H4(d18:1/18:0)

Systematic Name

Fucα1-2Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0505EO02

Formula

C₁₁₀H₁₉₃N₅O₅₇

Exact Mass

Calculate m/z

2496.23575

Sum Composition

Hex(6)-HexNAc(4)-Fuc-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

HVZWFCSHOGJRML-GRGTUCRDSA-N

InChi (Click to copy)

InChI=1S/C110H193N5O57/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-66(130)115-54(55(129)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)47-151-104-87(147)84(144)95(64(46-124)162-104)167-108-89(149)97(75(135)59(41-119)156-108)170-101-68(112-51(5)126)79(139)93(62(44-122)159-101)166-109-90(150)98(76(136)65(163-109)48-152-100-67(111-50(4)125)77(137)91(60(42-120)158-100)164-106-86(146)82(142)72(132)56(38-116)154-106)171-103-69(113-52(6)127)78(138)92(61(43-121)160-103)165-107-88(148)96(74(134)58(40-118)155-107)169-102-70(114-53(7)128)80(140)94(63(45-123)161-102)168-110-99(83(143)73(133)57(39-117)157-110)172-105-85(145)81(141)71(131)49(3)153-105/h34,36,49,54-65,67-110,116-124,129,131-150H,8-33,35,37-48H2,1-7H3,(H,111,125)(H,112,126)(H,113,127)(H,114,128)(H,115,130)/b36-34+/t49-,54+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,67-,68-,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+,109+,110+/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](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]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O[C@H]8O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)[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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC