LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Fucα1-2Galβ1-3GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0504AX04

Formula

C₉₄H₁₆₈N₄O₄₂

Exact Mass

Calculate m/z

2025.113326

Sum Composition

Hex(4)-HexNAc(3)-Fuc-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

KGDVKKJHQITCDT-HQVMDSDASA-N

InChi (Click to copy)

InChI=1S/C94H168N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-62(109)98-53(54(108)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)47-125-90-78(122)76(120)81(60(46-104)133-90)135-92-79(123)84(71(115)59(45-103)131-92)138-88-64(96-51(5)106)82(69(113)57(43-101)129-88)136-93-80(124)85(72(116)61(134-93)48-126-87-63(95-50(4)105)73(117)67(111)55(41-99)128-87)139-89-65(97-52(6)107)83(70(114)58(44-102)130-89)137-94-86(75(119)68(112)56(42-100)132-94)140-91-77(121)74(118)66(110)49(3)127-91/h37,39,49,53-61,63-94,99-104,108,110-124H,7-36,38,40-48H2,1-6H3,(H,95,105)(H,96,106)(H,97,107)(H,98,109)/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+,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](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[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](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[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]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC