LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

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

Synonyms

LM ID

LMSP0505BI01

Formula

C₉₄H₁₆₆N₄O₄₇

Exact Mass

Calculate m/z

2103.072251

Sum Composition

Hex(5)-HexNAc(3)-Fuc-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

BQCCKXXAHUDDOY-NVEJMDINSA-N

InChi (Click to copy)

InChI=1S/C94H166N4O47/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49(110)48(98-58(111)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)43-128-89-74(124)71(121)80(56(41-105)137-89)140-93-75(125)83(64(114)51(36-100)132-93)143-87-60(96-46(5)108)68(118)79(55(40-104)135-87)139-92-76(126)85(66(116)52(37-101)131-92)145-88-61(97-47(6)109)82(142-90-72(122)69(119)62(112)44(3)129-90)81(57(42-106)136-88)141-94-77(127)84(65(115)53(38-102)133-94)144-86-59(95-45(4)107)67(117)78(54(39-103)134-86)138-91-73(123)70(120)63(113)50(35-99)130-91/h31,33,44,48-57,59-94,99-106,110,112-127H,7-30,32,34-43H2,1-6H3,(H,95,107)(H,96,108)(H,97,109)(H,98,111)/b33-31+/t44-,48+,49-,50-,51-,52-,53-,54-,55-,56-,57-,59-,60-,61-,62-,63+,64+,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+/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]8O[C@H](CO)[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]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[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