LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galβ1-3(Galβ1-4GlcNAcβ1-6)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0502AG07

Formula

C₈₈H₁₅₇N₃O₃₈

Exact Mass

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1864.044517

Sum Composition

Hex(5)-HexNAc(2)-Cer 42:2;O2

Status

Active (generated by computational methods)

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

AYSMZSGZQXHSRI-MWFZZEJDSA-N

InChi (Click to copy)

InChI=1S/C88H157N3O38/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-60(101)91-51(52(100)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-116-84-74(113)70(109)78(57(45-96)122-84)126-87-75(114)71(110)79(58(46-97)123-87)127-88-76(115)81(65(104)55(43-94)120-88)129-83-62(90-50(4)99)80(128-86-73(112)69(108)64(103)54(42-93)119-86)66(105)59(124-83)48-117-82-61(89-49(3)98)67(106)77(56(44-95)121-82)125-85-72(111)68(107)63(102)53(41-92)118-85/h19-20,37,39,51-59,61-88,92-97,100,102-115H,5-18,21-36,38,40-48H2,1-4H3,(H,89,98)(H,90,99)(H,91,101)/b20-19-,39-37+/t51-,52+,53+,54+,55+,56+,57+,58+,59+,61+,62+,63-,64-,65-,66-,67+,68-,69-,70+,71+,72+,73+,74+,75+,76+,77+,78+,79-,80+,81-,82+,83-,84+,85-,86-,87-,88+/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]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](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC