LIPID MAPS

Structure Database (LMSD)

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Systematic Name

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

Synonyms

LM ID

LMSP0502AP01

Formula

C₆₆H₁₂₀N₂O₂₈

Exact Mass

Calculate m/z

1388.802768

Sum Composition

Hex(4)-HexNAc-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)

CECBNGKHADOKGY-YMOZCCICSA-N

InChi (Click to copy)

InChI=1S/C66H120N2O28/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-40(75)39(68-46(76)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)37-87-63-54(83)52(81)58(44(35-72)91-63)93-64-55(84)53(82)59(45(36-73)92-64)94-65-57(86)61(50(79)43(34-71)89-65)96-66-56(85)60(49(78)42(33-70)90-66)95-62-47(67-38(3)74)51(80)48(77)41(32-69)88-62/h28,30,39-45,47-66,69-73,75,77-86H,4-27,29,31-37H2,1-3H3,(H,67,74)(H,68,76)/b30-28+/t39-,40+,41+,42+,43+,44+,45+,47+,48-,49-,50-,51+,52+,53+,54+,55+,56+,57+,58+,59-,60-,61-,62-,63+,64-,65+,66+/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]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC