LIPID MAPS

Structure Database (LMSD)

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Common Name

KDN-GM1(d18:1/26:1(17Z))

Systematic Name

Galβ1-3GalNAcβ1-4(KDNα2-3)Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0601DF08

Formula

C₇₉H₁₄₂N₂O₃₁

Exact Mass

Calculate m/z

1614.959663

Sum Composition

Hex(3)-HexNAc-KDN-Cer 44:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

RFHZJNKVIKGHRM-ZYINLXPTSA-N

InChi (Click to copy)

InChI=1S/C79H142N2O31/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-58(91)81-50(51(88)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)48-103-75-67(99)65(97)69(56(46-85)106-75)108-77-68(100)73(112-79(78(101)102)42-52(89)60(92)72(111-79)61(93)53(90)43-82)70(57(47-86)107-77)109-74-59(80-49(3)87)71(63(95)55(45-84)104-74)110-76-66(98)64(96)62(94)54(44-83)105-76/h18-19,38,40,50-57,59-77,82-86,88-90,92-100H,4-17,20-37,39,41-48H2,1-3H3,(H,80,87)(H,81,91)(H,101,102)/b19-18-,40-38+/t50-,51+,52-,53+,54+,55+,56+,57+,59+,60+,61+,62-,63-,64-,65+,66+,67+,68+,69+,70-,71+,72+,73+,74-,75+,76-,77-,79-/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/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC