LIPID MAPS

Structure Database (LMSD)

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Common Name

Ley-6(d18:1/16:0)

Systematic Name

Fucα1-2Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0505AG01

Formula

C₇₂H₁₃₀N₂O₃₁

Exact Mass

Calculate m/z

1518.865763

Sum Composition

Hex(3)-HexNAc-Fuc(2)-Cer 34:1;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)

OVQRCHLUQHSQNW-QOSWDLIXSA-N

InChi (Click to copy)

InChI=1S/C72H130N2O31/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-43(80)42(74-48(81)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)38-94-68-60(92)57(89)62(46(36-77)100-68)101-71-61(93)65(53(85)45(35-76)97-71)104-67-49(73-41(5)79)64(103-69-58(90)54(86)50(82)39(3)95-69)63(47(37-78)99-67)102-72-66(56(88)52(84)44(34-75)98-72)105-70-59(91)55(87)51(83)40(4)96-70/h30,32,39-40,42-47,49-72,75-78,80,82-93H,6-29,31,33-38H2,1-5H3,(H,73,79)(H,74,81)/b32-30+/t39-,40-,42+,43-,44-,45-,46-,47-,49-,50-,51-,52+,53+,54-,55-,56+,57-,58+,59+,60-,61-,62-,63-,64-,65+,66-,67+,68-,69-,70-,71+,72+/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](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](O[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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC