LIPID MAPS

Structure Database (LMSD)

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Common Name

type I B antigen(d18:1/22:0)

Systematic Name

Galα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0504AE04

Formula

C₇₈H₁₄₂N₂O₃₂

Exact Mass

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1618.954578

Sum Composition

Hex(4)-HexNAc-Fuc-Cer 40:1;O2

Status

Active (generated by computational methods)

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

RQVVOMUPAPBPLT-VJVDBEFPSA-N

InChi (Click to copy)

InChI=1S/C78H142N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-54(88)80-47(48(87)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-101-74-66(99)63(96)68(53(43-85)107-74)108-77-67(100)70(59(92)51(41-83)105-77)110-73-55(79-46(4)86)69(58(91)50(40-82)103-73)109-78-72(112-75-64(97)61(94)56(89)45(3)102-75)71(60(93)52(42-84)106-78)111-76-65(98)62(95)57(90)49(39-81)104-76/h35,37,45,47-53,55-78,81-85,87,89-100H,5-34,36,38-44H2,1-4H3,(H,79,86)(H,80,88)/b37-35+/t45-,47+,48-,49-,50-,51-,52-,53-,55-,56-,57+,58-,59+,60+,61-,62+,63-,64+,65-,66-,67-,68-,69-,70+,71+,72-,73+,74-,75-,76-,77+,78+/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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC