LIPID MAPS

Systematic Name

GalNAcα1-3Galβ1-4GlcNAcβ1-3(Fucα1-2(GalNAcα1-3)Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0505DZ01

Formula

C₁₁₀H₁₉₂N₆O₅₇

Exact Mass

Calculate m/z

2509.230999

Sum Composition

Hex(5)-HexNAc(5)-Fuc-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)

SJYUONSASNPDHP-CGQPWOIOSA-N

InChi (Click to copy)

InChI=1S/C110H192N6O57/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-55(131)54(116-66(132)36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)46-152-105-87(148)85(146)94(64(45-125)163-105)167-108-89(150)96(76(137)59(40-120)158-108)170-103-70(114-52(7)129)83(144)92(63(44-124)161-103)166-109-90(151)97(171-104-71(115-53(8)130)82(143)91(62(43-123)162-104)165-107-88(149)95(75(136)58(39-119)157-107)169-101-67(111-49(4)126)79(140)73(134)56(37-117)155-101)78(139)65(164-109)47-153-100-69(113-51(6)128)81(142)93(61(42-122)160-100)168-110-99(173-106-86(147)84(145)72(133)48(3)154-106)98(77(138)60(41-121)159-110)172-102-68(112-50(5)127)80(141)74(135)57(38-118)156-102/h33,35,48,54-65,67-110,117-125,131,133-151H,9-32,34,36-47H2,1-8H3,(H,111,126)(H,112,127)(H,113,128)(H,114,129)(H,115,130)(H,116,132)/b35-33+/t48-,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]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]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](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