LIPID MAPS

Structure Database (LMSD)

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Common Name

VI3(Galb 1-4GlcNAcb )-Lc4Cer(d18:1/20:0)

Systematic Name

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

Synonyms

LM ID

LMSP0504BR03

Formula

C₇₈H₁₄₁N₃O₃₃

Exact Mass

Calculate m/z

1647.944742

Sum Composition

Hex(4)-HexNAc(2)-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

Classification

String Representations

InChiKey (Click to copy)

SWUUVOJGFKMEGK-LJXDASNASA-N

InChi (Click to copy)

InChI=1S/C78H141N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(91)81-46(47(90)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-103-75-65(100)63(98)69(53(42-87)109-75)111-77-66(101)72(60(95)50(39-84)106-77)114-74-56(80-45(4)89)70(58(93)49(38-83)104-74)112-78-67(102)71(59(94)51(40-85)107-78)113-73-55(79-44(3)88)61(96)68(52(41-86)108-73)110-76-64(99)62(97)57(92)48(37-82)105-76/h33,35,46-53,55-78,82-87,90,92-102H,5-32,34,36-43H2,1-4H3,(H,79,88)(H,80,89)(H,81,91)/b35-33+/t46-,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-/m0/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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[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