LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcβ1-4(NeuGcα2-3)Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601CI02

Formula

C₆₇H₁₂₁N₃O₂₇

Exact Mass

Calculate m/z

1399.818752

Sum Composition

Hex(2)-HexNAc-NeuGc-Cer 36:1;O2

Status

Computationally Generated

Show lipids differing only in stereochemistry/bond geometry

Classification

Biological Context

String Representations

InChiKey (Click to copy)

KNZDIHQPFKCWQP-WPWSZCFQSA-N

InChi (Click to copy)

InChI=1S/C67H121N3O27/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-49(80)69-42(43(77)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)40-90-64-57(86)56(85)59(47(37-73)92-64)94-65-58(87)62(60(48(38-74)93-65)95-63-52(68-41(3)76)55(84)54(83)46(36-72)91-63)97-67(66(88)89)34-44(78)51(70-50(81)39-75)61(96-67)53(82)45(79)35-71/h30,32,42-48,51-65,71-75,77-79,82-87H,4-29,31,33-40H2,1-3H3,(H,68,76)(H,69,80)(H,70,81)(H,88,89)/b32-30+/t42-,43+,44-,45+,46+,47+,48+,51+,52+,53+,54-,55+,56+,57+,58+,59+,60-,61+,62+,63-,64+,65-,67-/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]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC