LIPID MAPS

Structure Database (LMSD)

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Systematic Name

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

Synonyms

LM ID

LMSP0503AN01

Formula

C₆₂H₁₁₃N₃O₂₃

Exact Mass

Calculate m/z

1267.776492

Sum Composition

Hex(2)-HexNAc(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)

GMMAFFBCFIVLGG-QTTVIQACSA-N

InChi (Click to copy)

InChI=1S/C62H113N3O23/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41(72)40(65-46(73)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)37-81-61-54(79)53(78)56(44(35-68)84-61)86-62-55(80)58(88-60-48(64-39(4)71)52(77)50(75)43(34-67)83-60)57(45(36-69)85-62)87-59-47(63-38(3)70)51(76)49(74)42(33-66)82-59/h29,31,40-45,47-62,66-69,72,74-80H,5-28,30,32-37H2,1-4H3,(H,63,70)(H,64,71)(H,65,73)/b31-29+/t40-,41+,42+,43+,44+,45+,47+,48+,49-,50+,51+,52+,53+,54+,55+,56+,57-,58+,59-,60-,61+,62-/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@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC