LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Fucα1-2Galβ1-3GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0504AX02

Formula

C₉₀H₁₆₀N₄O₄₂

Exact Mass

Calculate m/z

1969.050726

Sum Composition

Hex(4)-HexNAc(3)-Fuc-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

CHZFAOITLYJIJH-QLPKPYLWSA-N

InChi (Click to copy)

InChI=1S/C90H160N4O42/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-58(105)94-49(50(104)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)43-121-86-74(118)72(116)77(56(42-100)129-86)131-88-75(119)80(67(111)55(41-99)127-88)134-84-60(92-47(5)102)78(65(109)53(39-97)125-84)132-89-76(120)81(68(112)57(130-89)44-122-83-59(91-46(4)101)69(113)63(107)51(37-95)124-83)135-85-61(93-48(6)103)79(66(110)54(40-98)126-85)133-90-82(71(115)64(108)52(38-96)128-90)136-87-73(117)70(114)62(106)45(3)123-87/h33,35,45,49-57,59-90,95-100,104,106-120H,7-32,34,36-44H2,1-6H3,(H,91,101)(H,92,102)(H,93,103)(H,94,105)/b35-33+/t45-,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+/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC