LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcβ1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0502AP07

Formula

C₇₄H₁₃₄N₂O₂₈

Exact Mass

Calculate m/z

1498.912318

Sum Composition

Hex(4)-HexNAc-Cer 42:2;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)

PRDDBFIEEKDETM-KLOSKHKXSA-N

InChi (Click to copy)

InChI=1S/C74H134N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-54(84)76-47(48(83)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)45-95-71-62(91)60(89)66(52(43-80)99-71)101-72-63(92)61(90)67(53(44-81)100-72)102-73-65(94)69(58(87)51(42-79)97-73)104-74-64(93)68(57(86)50(41-78)98-74)103-70-55(75-46(3)82)59(88)56(85)49(40-77)96-70/h18-19,36,38,47-53,55-74,77-81,83,85-94H,4-17,20-35,37,39-45H2,1-3H3,(H,75,82)(H,76,84)/b19-18-,38-36+/t47-,48+,49+,50+,51+,52+,53+,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]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](O)[C@H]5NC(=O)C)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC