LIPID MAPS

Structure Database (LMSD)

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Systematic Name

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

Synonyms

LM ID

LMSP0502BL04

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

String Representations

InChiKey (Click to copy)

NHRZETBIWLWBJF-NIVDHOFZSA-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(93)83-48(49(92)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)45-105-77-67(102)64(99)70(53(42-87)109-77)112-79-68(103)65(100)71(54(43-88)110-79)113-80-69(104)74(116-75-57(81-46(3)90)62(97)59(94)50(39-84)106-75)72(55(44-89)111-80)114-76-58(82-47(4)91)73(61(96)52(41-86)107-76)115-78-66(101)63(98)60(95)51(40-85)108-78/h35,37,48-55,57-80,84-89,92,94-104H,5-34,36,38-45H2,1-4H3,(H,81,90)(H,82,91)(H,83,93)/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]4O[C@H](CO)[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](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[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