LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galβ1-3(Galβ1-4GlcNAcβ1-6)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0502AG04

Formula

C₈₆H₁₅₅N₃O₃₈

Exact Mass

Calculate m/z

1838.028867

Sum Composition

Hex(5)-HexNAc(2)-Cer 40:1;O2

Status

Computationally Generated

Show lipids differing only in stereochemistry/bond geometry

Classification

Biological Context

Reactions

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String Representations

InChiKey (Click to copy)

UAHWOZWKQGFQCD-OIGXYGPGSA-N

InChi (Click to copy)

InChI=1S/C86H155N3O38/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-58(99)89-49(50(98)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)45-114-82-72(111)68(107)76(55(43-94)120-82)124-85-73(112)69(108)77(56(44-95)121-85)125-86-74(113)79(63(102)53(41-92)118-86)127-81-60(88-48(4)97)78(126-84-71(110)67(106)62(101)52(40-91)117-84)64(103)57(122-81)46-115-80-59(87-47(3)96)65(104)75(54(42-93)119-80)123-83-70(109)66(105)61(100)51(39-90)116-83/h35,37,49-57,59-86,90-95,98,100-113H,5-34,36,38-46H2,1-4H3,(H,87,96)(H,88,97)(H,89,99)/b37-35+/t49-,50+,51+,52+,53+,54+,55+,56+,57+,59+,60+,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+/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]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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[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]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC