LIPID MAPS

Structure Database (LMSD)

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Systematic Name

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

Synonyms

LM ID

LMSP0504AR04

Formula

C₈₀H₁₄₅N₃O₃₂

Exact Mass

Calculate m/z

1659.981127

Sum Composition

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

RDCBFOBSEKFSAG-KUPIDSFMSA-N

InChi (Click to copy)

InChI=1S/C80H145N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-56(92)83-49(50(91)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)45-104-77-67(101)65(99)70(54(43-87)110-77)111-79-68(102)74(62(96)52(41-85)107-79)115-76-58(82-48(5)90)72(71(55(44-88)109-76)112-78-66(100)64(98)59(93)46(3)105-78)113-80-69(103)73(61(95)53(42-86)108-80)114-75-57(81-47(4)89)63(97)60(94)51(40-84)106-75/h36,38,46,49-55,57-80,84-88,91,93-103H,6-35,37,39-45H2,1-5H3,(H,81,89)(H,82,90)(H,83,92)/b38-36+/t46-,49+,50-,51-,52-,53-,54-,55-,57-,58-,59-,60-,61+,62+,63-,64-,65-,66+,67-,68-,69-,70-,71-,72-,73+,74+,75+,76+,77-,78-,79+,80+/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](C)[C@@H](O)[C@@H](O)[C@@H]4O)[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]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