LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

NeuAcα2-6Galβ1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601EX02

Formula

C₉₃H₁₆₄N₄O₄₅

Exact Mass

Calculate m/z

2057.066771

Sum Composition

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

VGOCFHZMKGYQSD-GWHVILOWSA-N

InChi (Click to copy)

InChI=1S/C93H164N4O45/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-60(110)97-50(51(107)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)44-127-87-75(122)72(119)79(57(42-102)134-87)137-90-76(123)84(68(115)54(39-99)130-90)141-86-63(96-49(6)106)82(139-88-73(120)70(117)64(111)46(3)129-88)80(58(43-103)133-86)138-91-77(124)83(67(114)55(40-100)131-91)140-85-62(95-48(5)105)69(116)78(56(41-101)132-85)136-89-74(121)71(118)66(113)59(135-89)45-128-93(92(125)126)37-52(108)61(94-47(4)104)81(142-93)65(112)53(109)38-98/h33,35,46,50-59,61-91,98-103,107-109,111-124H,7-32,34,36-45H2,1-6H3,(H,94,104)(H,95,105)(H,96,106)(H,97,110)(H,125,126)/b35-33+/t46-,50+,51-,52+,53-,54-,55-,56-,57-,58-,59-,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+,93-/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@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C7)C(O)=O)[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]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC