LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galα1-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0502BF05

Formula

C₈₀H₁₄₆N₂O₃₃

Exact Mass

Calculate m/z

1662.980793

Sum Composition

Hex(5)-HexNAc-Cer 42:1;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)

VSWUYNHROQQNNC-ADXGJPPMSA-N

InChi (Click to copy)

InChI=1S/C80H146N2O33/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-56(91)82-48(49(90)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)46-104-76-66(100)63(97)70(54(44-87)109-76)111-78-67(101)64(98)71(55(45-88)110-78)112-79-68(102)73(60(94)52(42-85)107-79)114-75-57(81-47(3)89)72(59(93)51(41-84)105-75)113-80-69(103)74(61(95)53(43-86)108-80)115-77-65(99)62(96)58(92)50(40-83)106-77/h36,38,48-55,57-80,83-88,90,92-103H,4-35,37,39-46H2,1-3H3,(H,81,89)(H,82,91)/b38-36+/t48-,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-/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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC