LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

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

Synonyms

LM ID

LMSP0505BG04

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

No other lipid differing only in stereochemistry/bond geometry found

Classification

String Representations

InChiKey (Click to copy)

QFWMHBDRPVBXIK-JJNQEZIISA-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)65(100)71(55(44-89)111-77)113-80-68(103)73(61(96)52(41-86)109-80)115-75-57(81-46(3)90)63(98)70(54(43-88)110-75)112-79-69(104)74(62(97)53(42-87)108-79)116-76-58(82-47(4)91)72(60(95)51(40-85)106-76)114-78-66(101)64(99)59(94)50(39-84)107-78/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](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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC