LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0505AY02

Formula

C₁₁₀H₁₉₃N₅O₅₆

Exact Mass

Calculate m/z

2480.240835

Sum Composition

Hex(5)-HexNAc(4)-Fuc(2)-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)

SWDACRZCVFTKOK-HFTZLXJHSA-N

InChi (Click to copy)

InChI=1S/C110H193N5O56/c1-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-66(130)115-55(56(129)37-35-33-31-29-27-25-22-20-18-16-14-12-10-2)48-150-104-87(147)84(144)92(65(47-124)161-104)163-108-89(149)95(76(136)60(42-119)156-108)167-101-68(112-52(6)126)80(140)90(63(45-122)159-101)162-107-88(148)94(75(135)59(41-118)155-107)166-102-69(113-53(7)127)81(141)91(64(46-123)160-102)164-109-98(170-105-85(145)82(142)71(131)49(3)151-105)97(78(138)61(43-120)157-109)169-103-70(114-54(8)128)93(74(134)58(40-117)154-103)165-110-99(171-106-86(146)83(143)72(132)50(4)152-106)96(77(137)62(44-121)158-110)168-100-67(111-51(5)125)79(139)73(133)57(39-116)153-100/h35,37,49-50,55-65,67-110,116-124,129,131-149H,9-34,36,38-48H2,1-8H3,(H,111,125)(H,112,126)(H,113,127)(H,114,128)(H,115,130)/b37-35+/t49-,50-,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](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]8O[C@H](CO)[C@H](O)[C@H](O[C@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9NC(=O)C)[C@H]8O[C@H]8O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)[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]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