LIPID MAPS

Systematic Name

Galα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3(Galα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0505AT01

Formula

C₁₁₂H₁₉₆N₄O₆₁

Exact Mass

Calculate m/z

2573.235811

Sum Composition

Hex(7)-HexNAc(3)-Fuc(2)-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

LCHTVNBCTFMUDF-YBHJGBHPSA-N

InChi (Click to copy)

InChI=1S/C112H196N4O61/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-53(129)52(116-64(130)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)45-154-104-88(151)83(146)94(62(44-125)166-104)169-109-89(152)95(72(135)56(38-119)160-109)172-102-66(114-50(6)127)77(140)91(60(42-123)164-102)168-110-90(153)96(173-103-67(115-51(7)128)78(141)93(61(43-124)165-103)171-112-100(177-106-85(148)80(143)69(132)48(4)157-106)98(74(137)58(40-121)162-112)175-108-87(150)82(145)71(134)55(37-118)159-108)75(138)63(167-110)46-155-101-65(113-49(5)126)76(139)92(59(41-122)163-101)170-111-99(176-105-84(147)79(142)68(131)47(3)156-105)97(73(136)57(39-120)161-111)174-107-86(149)81(144)70(133)54(36-117)158-107/h32,34,47-48,52-63,65-112,117-125,129,131-153H,8-31,33,35-46H2,1-7H3,(H,113,126)(H,114,127)(H,115,128)(H,116,130)/b34-32+/t47-,48-,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,65-,66-,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+,111+,112+/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC