LIPID MAPS

Structure Database (LMSD)

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Common Name

type II B antigen(d18:1/26:0)

Systematic Name

Galα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0505AO06

Formula

C₉₆H₁₇₃N₃O₄₂

Exact Mass

Calculate m/z

2040.149377

Sum Composition

Hex(5)-HexNAc(2)-Fuc-Cer 44:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

DNKNYUXXKMQGBF-DNBPTJQPSA-N

InChi (Click to copy)

InChI=1S/C96H173N3O42/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(110)99-55(56(109)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-126-91-79(123)76(120)84(63(50-106)134-91)136-95-81(125)86(70(114)59(46-102)130-95)139-89-65(97-53(4)107)72(116)82(61(48-104)132-89)135-94-80(124)85(69(113)58(45-101)129-94)138-90-66(98-54(5)108)73(117)83(62(49-105)133-90)137-96-88(141-92-77(121)74(118)67(111)52(3)127-92)87(71(115)60(47-103)131-96)140-93-78(122)75(119)68(112)57(44-100)128-93/h40,42,52,55-63,65-96,100-106,109,111-125H,6-39,41,43-51H2,1-5H3,(H,97,107)(H,98,108)(H,99,110)/b42-40+/t52-,55+,56-,57-,58-,59-,60-,61-,62-,63-,65-,66-,67-,68+,69+,70+,71+,72-,73-,74-,75+,76-,77+,78-,79-,80-,81-,82-,83-,84-,85+,86+,87+,88-,89+,90+,91-,92-,93-,94+,95+,96+/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]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC