LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-6Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601FE01

Formula

C₈₅H₁₅₀N₄O₄₁

Exact Mass

Calculate m/z

1882.977561

Sum Composition

Hex(4)-HexNAc(2)-NeuAc-Cer 34:1;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)

ZGYGBQQQXBOBNJ-XODNBIRFSA-N

InChi (Click to copy)

InChI=1S/C85H150N4O41/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-47(98)46(89-56(101)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)40-117-80-71(113)68(110)75(53(39-94)123-80)128-83-72(114)77(63(105)54(124-83)41-118-78-58(87-44(4)96)64(106)73(51(37-92)121-78)126-81-69(111)66(108)61(103)50(36-91)120-81)129-79-59(88-45(5)97)65(107)74(52(38-93)122-79)127-82-70(112)67(109)62(104)55(125-82)42-119-85(84(115)116)34-48(99)57(86-43(3)95)76(130-85)60(102)49(100)35-90/h30,32,46-55,57-83,90-94,98-100,102-114H,6-29,31,33-42H2,1-5H3,(H,86,95)(H,87,96)(H,88,97)(H,89,101)(H,115,116)/b32-30+/t46-,47+,48-,49+,50+,51+,52+,53+,54+,55+,57+,58+,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-,85+/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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC