LIPID MAPS

Structure Database (LMSD)

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Common Name

Leb(d18:1/24:0)

Systematic Name

Fucα1-2Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0504AI05

Formula

C₈₀H₁₄₆N₂O₃₁

Exact Mass

Calculate m/z

1630.990963

Sum Composition

Hex(3)-HexNAc-Fuc(2)-Cer 42:1;O2

Status

Active (generated by computational methods)

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

NWMYIZSVPMQQQC-WSTJBMBGSA-N

InChi (Click to copy)

InChI=1S/C80H146N2O31/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-56(89)82-50(51(88)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)46-102-76-68(100)65(97)70(54(44-85)108-76)109-79-69(101)73(61(93)53(43-84)105-79)112-75-57(81-49(5)87)72(71(55(45-86)107-75)110-77-66(98)62(94)58(90)47(3)103-77)111-80-74(64(96)60(92)52(42-83)106-80)113-78-67(99)63(95)59(91)48(4)104-78/h38,40,47-48,50-55,57-80,83-86,88,90-101H,6-37,39,41-46H2,1-5H3,(H,81,87)(H,82,89)/b40-38+/t47-,48-,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]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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC