LIPID MAPS

Structure Database (LMSD)

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Common Name

KDN-(2-6)-neolactotetraosylceramide/sialyl-(2-6)-paragloboside(d18:1/18:0)

Systematic Name

KDNα2-6Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601GG02

Formula

C₇₁H₁₂₈N₂O₃₁

Exact Mass

Calculate m/z

1504.850113

Sum Composition

Hex(3)-HexNAc-KDN-Cer 36:1;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)

DQDMNHWCBDEBMC-QTZWQORXSA-N

InChi (Click to copy)

InChI=1S/C71H128N2O31/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-50(82)73-42(43(79)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)39-95-67-60(91)58(89)63(48(38-77)99-67)102-69-61(92)64(55(86)46(36-75)97-69)103-66-51(72-41(3)78)56(87)62(47(37-76)98-66)101-68-59(90)57(88)54(85)49(100-68)40-96-71(70(93)94)34-44(80)52(83)65(104-71)53(84)45(81)35-74/h30,32,42-49,51-69,74-77,79-81,83-92H,4-29,31,33-40H2,1-3H3,(H,72,78)(H,73,82)(H,93,94)/b32-30+/t42-,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-,71+/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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)C5)C(O)=O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC