LIPID MAPS

Structure Database (LMSD)

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Common Name

KDN-GM2(d18:1/22:0)

Systematic Name

GalNAcβ1-4(KDNα2-3)Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601DG04

Formula

C₆₉H₁₂₆N₂O₂₆

Exact Mass

Calculate m/z

1398.859888

Sum Composition

Hex(2)-HexNAc-KDN-Cer 40:1;O2

Status

Computationally Generated

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

PKIVJDGSGYBTHK-ITFXHCNLSA-N

InChi (Click to copy)

InChI=1S/C69H126N2O26/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-52(80)71-45(46(77)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)43-90-66-59(86)58(85)61(50(41-74)92-66)94-67-60(87)64(97-69(68(88)89)38-47(78)54(81)63(96-69)55(82)48(79)39-72)62(51(42-75)93-67)95-65-53(70-44(3)76)57(84)56(83)49(40-73)91-65/h34,36,45-51,53-67,72-75,77-79,81-87H,4-33,35,37-43H2,1-3H3,(H,70,76)(H,71,80)(H,88,89)/b36-34+/t45-,46+,47-,48+,49+,50+,51+,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]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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC