LIPID MAPS

Structure Database (LMSD)

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Common Name

VI3(Galb 1-4GlcNAcb )-Lc4Cer(d18:1/16:0)

Systematic Name

Galβ1-4GlcNAcβ1-3Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0504BR01

Formula

C₇₄H₁₃₃N₃O₃₃

Exact Mass

Calculate m/z

1591.882142

Sum Composition

Hex(4)-HexNAc(2)-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)

WZFLMIWTHYTKFU-WDDCSKJDSA-N

InChi (Click to copy)

InChI=1S/C74H133N3O33/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(86)42(77-50(87)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-99-71-61(96)59(94)65(49(38-83)105-71)107-73-62(97)68(56(91)46(35-80)102-73)110-70-52(76-41(4)85)66(54(89)45(34-79)100-70)108-74-63(98)67(55(90)47(36-81)103-74)109-69-51(75-40(3)84)57(92)64(48(37-82)104-69)106-72-60(95)58(93)53(88)44(33-78)101-72/h29,31,42-49,51-74,78-83,86,88-98H,5-28,30,32-39H2,1-4H3,(H,75,84)(H,76,85)(H,77,87)/b31-29+/t42-,43+,44+,45+,46+,47+,48+,49+,51+,52+,53-,54+,55-,56-,57+,58-,59+,60+,61+,62+,63+,64+,65+,66+,67-,68-,69-,70-,71+,72-,73-,74-/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC