LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

Fucα1-3GlcNAcβ1-3Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601BT04

Formula

C₉₁H₁₆₂N₄O₄₀

Exact Mass

Calculate m/z

1951.076546

Sum Composition

Hex(3)-HexNAc(2)-Fuc-NeuAc-Cer 40:1;O2

Status

Computationally Generated

Show lipids differing only in stereochemistry/bond geometry

Classification

Biological Context

String Representations

InChiKey (Click to copy)

FDQFWQHFXDSFCU-BWFQJNQZSA-N

InChi (Click to copy)

InChI=1S/C91H162N4O40/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-62(108)95-53(54(105)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)48-122-86-74(117)72(115)77(60(46-100)127-86)129-89-76(119)83(135-91(90(120)121)41-55(106)63(92-50(4)102)81(134-91)67(110)56(107)42-96)78(61(47-101)128-89)130-84-64(93-51(5)103)80(69(112)57(43-97)124-84)132-88-75(118)82(70(113)59(45-99)126-88)133-85-65(94-52(6)104)79(68(111)58(44-98)125-85)131-87-73(116)71(114)66(109)49(3)123-87/h37,39,49,53-61,63-89,96-101,105-107,109-119H,7-36,38,40-48H2,1-6H3,(H,92,102)(H,93,103)(H,94,104)(H,95,108)(H,120,121)/b39-37+/t49-,53+,54-,55+,56-,57-,58-,59-,60-,61-,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+,91+/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]3O[C@H](CO)[C@H](O)[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](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]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC