LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

NeuAcα2-8NeuGcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0601FH05

Formula

C₉₀H₁₆₀N₄O₄₀

Exact Mass

Calculate m/z

1937.060896

Sum Composition

Hex(3)-HexNAc-NeuAc-NeuGc-Cer 42:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

String Representations

InChiKey (Click to copy)

HZTJAHGXNNCYKZ-ZKOYRFSLSA-N

InChi (Click to copy)

InChI=1S/C90H160N4O40/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-63(108)93-53(54(104)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)50-123-84-74(116)73(115)78(62(48-100)127-84)129-85-75(117)81(69(111)58(44-96)124-85)130-83-67(92-52(4)103)72(114)77(61(47-99)126-83)128-86-76(118)82(70(112)59(45-97)125-86)134-90(88(121)122)42-56(106)66(94-64(109)49-101)80(133-90)71(113)60(46-98)131-89(87(119)120)41-55(105)65(91-51(3)102)79(132-89)68(110)57(107)43-95/h37,39,53-62,65-86,95-101,104-107,110-118H,5-36,38,40-50H2,1-4H3,(H,91,102)(H,92,103)(H,93,108)(H,94,109)(H,119,120)(H,121,122)/b39-37+/t53-,54+,55-,56-,57+,58+,59+,60+,61+,62+,65+,66+,67+,68+,69-,70-,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81-,82-,83-,84+,85-,86-,89+,90-/m0/s1

SMILES (Click to copy)

[C@](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O[C@H]1[C@H](NC(C)=O)[C@@H](O)[C@@H]([C@@H](CO)O1)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@]1(C(=O)O)C[C@@H]([C@H]([C@]([C@@H]([C@@H](CO)O[C@]2(C(=O)O)C[C@@H]([C@H]([C@]([C@@H]([C@@H](CO)O)O)(O2)[H])NC(C)=O)O)O)(O1)[H])NC(CO)=O)O)O)CO)O)O)O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC