LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

GM1alpha(d18:1/16:0)

Systematic Name

Galβ1-3(NeuAcα2-6)GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601BM01

Formula

C₇₁H₁₂₇N₃O₃₁

Exact Mass

Calculate m/z

1517.845362

Sum Composition

Hex(3)-HexNAc-NeuAc-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

XSMMMGGQFWOLFS-BROJXYQGSA-N

InChi (Click to copy)

InChI=1S/C71H127N3O31/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(81)42(74-50(84)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-96-67-60(92)57(89)63(47(36-77)99-67)103-69-61(93)58(90)62(48(37-78)100-69)102-66-52(73-41(4)80)64(104-68-59(91)56(88)54(86)46(35-76)98-68)55(87)49(101-66)39-97-71(70(94)95)33-44(82)51(72-40(3)79)65(105-71)53(85)45(83)34-75/h29,31,42-49,51-69,75-78,81-83,85-93H,5-28,30,32-39H2,1-4H3,(H,72,79)(H,73,80)(H,74,84)(H,94,95)/b31-29+/t42-,43+,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-,71+/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@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC