LIPID MAPS

Structure Database (LMSD)

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Common Name

type III A antigen(d18:1/18:0)

Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0505AJ02

Formula

C₉₆H₁₇₀N₄O₄₆

Exact Mass

Calculate m/z

2115.108636

Sum Composition

Hex(4)-HexNAc(3)-Fuc(2)-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

BIWRNHNXGSMTPV-FLTYAYROSA-N

InChi (Click to copy)

InChI=1S/C96H170N4O46/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-60(112)100-51(52(111)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)45-129-91-78(127)75(124)81(59(44-107)138-91)139-94-79(128)83(68(117)55(40-103)134-94)142-89-62(98-49(6)109)72(121)80(58(43-106)137-89)140-95-86(145-92-76(125)73(122)64(113)46(3)130-92)85(70(119)56(41-104)135-95)144-90-63(99-50(7)110)82(67(116)54(39-102)133-90)141-96-87(146-93-77(126)74(123)65(114)47(4)131-93)84(69(118)57(42-105)136-96)143-88-61(97-48(5)108)71(120)66(115)53(38-101)132-88/h34,36,46-47,51-59,61-96,101-107,111,113-128H,8-33,35,37-45H2,1-7H3,(H,97,108)(H,98,109)(H,99,110)(H,100,112)/b36-34+/t46-,47-,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]4O[C@H](CO)[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]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC