LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

Leb(d18:1/22:0)

Systematic Name

Fucα1-2Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0504AI04

Formula

C₇₈H₁₄₂N₂O₃₁

Exact Mass

Calculate m/z

1602.959663

Sum Composition

Hex(3)-HexNAc-Fuc(2)-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

Reactions

Filter by species:

Click on an edge to display the reaction(s).

String Representations

InChiKey (Click to copy)

YUTCSBHZCVGAAY-CXAYBYLWSA-N

InChi (Click to copy)

InChI=1S/C78H142N2O31/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-54(87)80-48(49(86)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)44-100-74-66(98)63(95)68(52(42-83)106-74)107-77-67(99)71(59(91)51(41-82)103-77)110-73-55(79-47(5)85)70(69(53(43-84)105-73)108-75-64(96)60(92)56(88)45(3)101-75)109-78-72(62(94)58(90)50(40-81)104-78)111-76-65(97)61(93)57(89)46(4)102-76/h36,38,45-46,48-53,55-78,81-84,86,88-99H,6-35,37,39-44H2,1-5H3,(H,79,85)(H,80,87)/b38-36+/t45-,46-,48+,49-,50-,51-,52-,53-,55-,56-,57-,58+,59+,60-,61-,62+,63-,64+,65+,66-,67-,68-,69-,70-,71+,72-,73+,74-,75-,76-,77+,78+/m1/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](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC