LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galβ1-3(GlcNAcβ1-6)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0502AF04

Formula

C₈₀H₁₄₅N₃O₃₃

Exact Mass

Calculate m/z

1675.976042

Sum Composition

Hex(4)-HexNAc(2)-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

Reactions

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String Representations

InChiKey (Click to copy)

YORANOPWUUYWMY-HLPXBSPOSA-N

InChi (Click to copy)

InChI=1S/C80H145N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-56(92)83-48(49(91)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-105-77-68(102)65(99)71(53(42-87)110-77)113-79-69(103)66(100)72(54(43-88)111-79)114-80-70(104)74(61(95)52(41-86)109-80)116-76-58(82-47(4)90)73(115-78-67(101)64(98)60(94)51(40-85)108-78)62(96)55(112-76)45-106-75-57(81-46(3)89)63(97)59(93)50(39-84)107-75/h35,37,48-55,57-80,84-88,91,93-104H,5-34,36,38-45H2,1-4H3,(H,81,89)(H,82,90)(H,83,92)/b37-35+/t48-,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+/m0/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]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]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC