LIPID MAPS

Structure Database (LMSD)

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Common Name

type I A antigen(d18:1/20:0)

Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0504AF03

Formula

C₇₈H₁₄₁N₃O₃₂

Exact Mass

Calculate m/z

1631.949827

Sum Composition

Hex(3)-HexNAc(2)-Fuc-Cer 38:1;O2

Status

Active (generated by computational methods)

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

XYWBDAASRXULQL-GTDLUZOZSA-N

InChi (Click to copy)

InChI=1S/C78H141N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-54(90)81-47(48(89)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)43-102-75-66(100)64(98)68(53(42-86)108-75)109-77-67(101)70(60(94)51(40-84)106-77)111-74-56(80-46(5)88)69(59(93)50(39-83)105-74)110-78-72(113-76-65(99)63(97)57(91)44(3)103-76)71(61(95)52(41-85)107-78)112-73-55(79-45(4)87)62(96)58(92)49(38-82)104-73/h34,36,44,47-53,55-78,82-86,89,91-101H,6-33,35,37-43H2,1-5H3,(H,79,87)(H,80,88)(H,81,90)/b36-34+/t44-,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]5NC(=O)C)[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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC