LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3GalNAcβ1-3(Fucα1-2Galβ1-3GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0502AV03

Formula

C₉₂H₁₆₄N₄O₄₂

Exact Mass

Calculate m/z

1997.082026

Sum Composition

Hex(4)-HexNAc(3)-Fuc-Cer 38:1;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

Main

Classification

String Representations

InChiKey (Click to copy)

WKQPOZJZNUGCDY-JIOYILIXSA-N

InChi (Click to copy)

InChI=1S/C92H164N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-60(108)96-51(52(107)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)46-123-88-75(120)72(117)78(57(43-101)129-88)132-90-76(121)73(118)79(58(44-102)130-90)133-91-77(122)83(137-87-62(94-49(5)105)81(67(112)55(41-99)127-87)135-85-61(93-48(4)104)69(114)65(110)53(39-97)125-85)80(59(45-103)131-91)134-86-63(95-50(6)106)82(68(113)56(42-100)126-86)136-92-84(71(116)66(111)54(40-98)128-92)138-89-74(119)70(115)64(109)47(3)124-89/h35,37,47,51-59,61-92,97-103,107,109-122H,7-34,36,38-46H2,1-6H3,(H,93,104)(H,94,105)(H,95,106)(H,96,108)/b37-35+/t47-,51+,52-,53-,54-,55-,56-,57-,58-,59-,61-,62-,63-,64-,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+/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]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](O)[C@H]5O[C@H]5O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(=O)C)[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]5NC(=O)C)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC