LIPID MAPS

Structure Database (LMSD)

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Common Name

type I H antigen(d18:1/26:0)

Systematic Name

Fucα1-2Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0504AD06

Formula

C₇₆H₁₄₀N₂O₂₇

Exact Mass

Calculate m/z

1512.964353

Sum Composition

Hex(3)-HexNAc-Fuc-Cer 44:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

Reactions

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String Representations

InChiKey (Click to copy)

HAUQNNHMYDYBLQ-JMZAOOAYSA-N

InChi (Click to copy)

InChI=1S/C76H140N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-56(85)78-50(51(84)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)47-96-73-66(94)64(92)68(55(46-82)101-73)102-75-67(95)70(61(89)54(45-81)99-75)104-72-57(77-49(4)83)69(60(88)53(44-80)98-72)103-76-71(63(91)59(87)52(43-79)100-76)105-74-65(93)62(90)58(86)48(3)97-74/h39,41,48,50-55,57-76,79-82,84,86-95H,5-38,40,42-47H2,1-4H3,(H,77,83)(H,78,85)/b41-39+/t48-,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+,76+/m1/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](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]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC