LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcβ1-4(Galβ1-4GlcNAcβ1-3)Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0503AO02

Formula

C₇₀H₁₂₇N₃O₂₈

Exact Mass

Calculate m/z

1457.860617

Sum Composition

Hex(3)-HexNAc(2)-Cer 36:1;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)

LRAXVSDVFCWGCY-YWJYBOLZSA-N

InChi (Click to copy)

InChI=1S/C70H127N3O28/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(82)73-43(44(81)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-92-68-60(90)58(88)63(48(38-77)96-68)99-70-61(91)65(64(49(39-78)97-70)100-66-51(71-41(3)79)55(85)53(83)45(35-74)93-66)101-67-52(72-42(4)80)56(86)62(47(37-76)95-67)98-69-59(89)57(87)54(84)46(36-75)94-69/h31,33,43-49,51-70,74-78,81,83-91H,5-30,32,34-40H2,1-4H3,(H,71,79)(H,72,80)(H,73,82)/b33-31+/t43-,44+,45+,46+,47+,48+,49+,51+,52+,53-,54-,55+,56+,57-,58+,59+,60+,61+,62+,63+,64-,65+,66-,67-,68+,69-,70-/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]3NC(=O)C)[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]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC