LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0504BF01

Formula

C₉₆H₁₆₉N₅O₄₇

Exact Mass

Calculate m/z

2144.0988

Sum Composition

Hex(4)-HexNAc(4)-Fuc-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

PFDUSNIAGGTHTA-KZYCBDNWSA-N

InChi (Click to copy)

InChI=1S/C96H169N5O47/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-51(113)50(101-60(114)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)43-131-92-78(128)76(126)81(58(42-108)140-92)142-94-79(129)84(70(120)56(40-106)138-94)145-90-63(99-48(6)111)82(68(118)54(38-104)136-90)143-95-80(130)85(72(122)59(141-95)44-132-88-61(97-46(4)109)73(123)66(116)52(36-102)134-88)146-91-64(100-49(7)112)83(69(119)55(39-105)137-91)144-96-87(148-93-77(127)75(125)65(115)45(3)133-93)86(71(121)57(41-107)139-96)147-89-62(98-47(5)110)74(124)67(117)53(37-103)135-89/h32,34,45,50-59,61-96,102-108,113,115-130H,8-31,33,35-44H2,1-7H3,(H,97,109)(H,98,110)(H,99,111)(H,100,112)(H,101,114)/b34-32+/t45-,50+,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-,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](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[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]7NC(=O)C)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC