LIPID MAPS

Structure Database (LMSD)

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Common Name

KDN-GM1(d18:1/16:0)

Systematic Name

Galβ1-3GalNAcβ1-4(KDNα2-3)Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601DF01

Formula

C₆₉H₁₂₄N₂O₃₁

Exact Mass

Calculate m/z

1476.818813

Sum Composition

Hex(3)-HexNAc-KDN-Cer 34:1;O2

Status

Computationally Generated

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

SINREEVVZHGWRO-UUPBQNSJSA-N

InChi (Click to copy)

InChI=1S/C69H124N2O31/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-41(78)40(71-48(81)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)38-93-65-57(89)55(87)59(46(36-75)96-65)98-67-58(90)63(102-69(68(91)92)32-42(79)50(82)62(101-69)51(83)43(80)33-72)60(47(37-76)97-67)99-64-49(70-39(3)77)61(53(85)45(35-74)94-64)100-66-56(88)54(86)52(84)44(34-73)95-66/h28,30,40-47,49-67,72-76,78-80,82-90H,4-27,29,31-38H2,1-3H3,(H,70,77)(H,71,81)(H,91,92)/b30-28+/t40-,41+,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-,69-/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]4O)[C@H]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC