LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

Fucα2-3GlcNAcβ1-6GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0502BH01

Formula

C₇₄H₁₃₃N₃O₃₂

Exact Mass

Calculate m/z

1575.887227

Sum Composition

Hex(3)-HexNAc(2)-Fuc-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)

KKDQXRSVNLFQIG-OEAGMBDUSA-N

InChi (Click to copy)

InChI=1S/C74H133N3O32/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-44(84)43(77-50(85)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)38-98-72-61(94)59(92)64(47(36-80)103-72)107-73-62(95)60(93)65(48(37-81)104-73)108-74-63(96)67(56(89)46(35-79)102-74)109-71-51(75-41(4)82)57(90)54(87)49(105-71)39-99-70-52(76-42(5)83)66(55(88)45(34-78)101-70)106-68-58(91)53(86)40(3)100-69(68)97/h30,32,40,43-49,51-74,78-81,84,86-97H,6-29,31,33-39H2,1-5H3,(H,75,82)(H,76,83)(H,77,85)/b32-30+/t40-,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+,70+,71-,72+,73-,74+/m0/s1

SMILES (Click to copy)

[C@](CO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O[C@H]4[C@@H]([C@@H](O)[C@@H](O)[C@@H](CO[C@H]5[C@@H]([C@@H](O[C@@H]6[C@H](O)O[C@@H](C)[C@@H](O)[C@H]6O)[C@H](O)[C@@H](CO)O5)NC(=O)C)O4)NC(C)=O)[C@@H](O)[C@@H](CO)O3)[C@@H](CO)O2)[C@@H](CO)O1)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC