LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galβ1-4GlcNAcβ1-3Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601BU01

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)

PRJGVCLFRNMZDE-IFBKOBQSSA-N

InChi (Click to copy)

InChI=1S/C85H150N4O41/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-47(100)46(89-56(103)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)42-117-80-68(112)66(110)72(54(40-95)122-80)125-83-70(114)77(130-85(84(115)116)34-48(101)57(86-43(3)97)75(129-85)60(104)49(102)35-90)73(55(41-96)123-83)126-79-59(88-45(5)99)74(62(106)51(37-92)118-79)127-82-69(113)76(63(107)52(38-93)120-82)128-78-58(87-44(4)98)64(108)71(53(39-94)121-78)124-81-67(111)65(109)61(105)50(36-91)119-81/h30,32,46-55,57-83,90-96,100-102,104-114H,6-29,31,33-42H2,1-5H3,(H,86,97)(H,87,98)(H,88,99)(H,89,103)(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](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](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC