LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galβ1-3(Galβ1-4GlcNAcβ1-6)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0502AG03

Formula

C₈₄H₁₅₁N₃O₃₈

Exact Mass

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1809.997567

Sum Composition

Hex(5)-HexNAc(2)-Cer 38:1;O2

Status

Active (generated by computational methods)

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

MZIWPVQAIOULMS-PIVLPIETSA-N

InChi (Click to copy)

InChI=1S/C84H151N3O38/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-56(97)87-47(48(96)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-112-80-70(109)66(105)74(53(41-92)118-80)122-83-71(110)67(106)75(54(42-93)119-83)123-84-72(111)77(61(100)51(39-90)116-84)125-79-58(86-46(4)95)76(124-82-69(108)65(104)60(99)50(38-89)115-82)62(101)55(120-79)44-113-78-57(85-45(3)94)63(102)73(52(40-91)117-78)121-81-68(107)64(103)59(98)49(37-88)114-81/h33,35,47-55,57-84,88-93,96,98-111H,5-32,34,36-44H2,1-4H3,(H,85,94)(H,86,95)(H,87,97)/b35-33+/t47-,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-,84+/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC