LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

KDN-GM2(d18:1/20:0)

Systematic Name

GalNAcβ1-4(KDNα2-3)Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0601DG03

Formula

C₆₇H₁₂₂N₂O₂₆

Exact Mass

Calculate m/z

1370.828588

Sum Composition

Hex(2)-HexNAc-KDN-Cer 38:1;O2

Status

Computationally Generated

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

WULCXSYJHYSNSD-KXNFWQINSA-N

InChi (Click to copy)

InChI=1S/C67H122N2O26/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-50(78)69-43(44(75)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)41-88-64-57(84)56(83)59(48(39-72)90-64)92-65-58(85)62(95-67(66(86)87)36-45(76)52(79)61(94-67)53(80)46(77)37-70)60(49(40-73)91-65)93-63-51(68-42(3)74)55(82)54(81)47(38-71)89-63/h32,34,43-49,51-65,70-73,75-77,79-85H,4-31,33,35-41H2,1-3H3,(H,68,74)(H,69,78)(H,86,87)/b34-32+/t43-,44+,45-,46+,47+,48+,49+,51+,52+,53+,54-,55+,56+,57+,58+,59+,60-,61+,62+,63-,64+,65-,67-/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC