LIPID MAPS

Structure Database (LMSD)

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Systematic Name

KDNα2-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601GF01

Formula

C₇₅H₁₃₄N₂O₃₅

Exact Mass

Calculate m/z

1622.876723

Sum Composition

Hex(3)-HexNAc-Fuc-KDN-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)

AUHVUFWEWVICJE-IWARTEESSA-N

InChi (Click to copy)

InChI=1S/C75H134N2O35/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(84)42(77-50(87)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-101-70-60(96)58(94)63(48(37-81)106-70)107-72-61(97)66(55(91)46(35-79)103-72)110-69-51(76-41(4)83)65(109-71-59(95)57(93)52(88)40(3)102-71)64(49(38-82)105-69)108-73-62(98)68(56(92)47(36-80)104-73)112-75(74(99)100)33-44(85)53(89)67(111-75)54(90)45(86)34-78/h29,31,40,42-49,51-73,78-82,84-86,88-98H,5-28,30,32-39H2,1-4H3,(H,76,83)(H,77,87)(H,99,100)/b31-29+/t40-,42+,43-,44+,45-,46-,47-,48-,49-,51-,52-,53-,54-,55+,56+,57-,58-,59+,60-,61-,62-,63-,64-,65-,66+,67-,68+,69+,70-,71-,72+,73+,75+/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@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)C5)C(O)=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