LIPID MAPS

Structure Database (LMSD)

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Common Name

Aleb(d18:1/20:0)

Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0504AH03

Formula

C₈₄H₁₅₁N₃O₃₆

Exact Mass

Calculate m/z

1778.007737

Sum Composition

Hex(3)-HexNAc(2)-Fuc(2)-Cer 38:1;O2

Status

Active (generated by computational methods)

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

WRPDQYCSRVUEHR-NHFUBHPOSA-N

InChi (Click to copy)

InChI=1S/C84H151N3O36/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-56(96)87-49(50(95)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)44-110-80-70(108)67(105)72(54(42-91)117-80)118-83-71(109)75(62(100)52(40-89)114-83)121-79-58(86-48(6)94)74(73(55(43-92)116-79)119-81-68(106)65(103)59(97)45(3)111-81)120-84-77(123-82-69(107)66(104)60(98)46(4)112-82)76(63(101)53(41-90)115-84)122-78-57(85-47(5)93)64(102)61(99)51(39-88)113-78/h35,37,45-46,49-55,57-84,88-92,95,97-109H,7-34,36,38-44H2,1-6H3,(H,85,93)(H,86,94)(H,87,96)/b37-35+/t45-,46-,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-,81-,82-,83+,84+/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]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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC