LIPID MAPS

Structure Database (LMSD)

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Common Name

KDN-GM1(d18:1/24:0)

Systematic Name

Galβ1-3GalNAcβ1-4(KDNα2-3)Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0601DF05

Formula

C₇₇H₁₄₀N₂O₃₁

Exact Mass

Calculate m/z

1588.944013

Sum Composition

Hex(3)-HexNAc-KDN-Cer 42:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

WGOAQLFENACGMN-FNYRNMJQSA-N

InChi (Click to copy)

InChI=1S/C77H140N2O31/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-56(89)79-48(49(86)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)46-101-73-65(97)63(95)67(54(44-83)104-73)106-75-66(98)71(110-77(76(99)100)40-50(87)58(90)70(109-77)59(91)51(88)41-80)68(55(45-84)105-75)107-72-57(78-47(3)85)69(61(93)53(43-82)102-72)108-74-64(96)62(94)60(92)52(42-81)103-74/h36,38,48-55,57-75,80-84,86-88,90-98H,4-35,37,39-46H2,1-3H3,(H,78,85)(H,79,89)(H,99,100)/b38-36+/t48-,49+,50-,51+,52+,53+,54+,55+,57+,58+,59+,60-,61-,62-,63+,64+,65+,66+,67+,68-,69+,70+,71+,72-,73+,74-,75-,77-/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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC