1,2,3-Tris({4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl}methyl) 2-hydroxypropane-1,2,3-tricarboxylate

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Systematic / IUPAC Name: Tris({4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl}methyl) 2-hydroxypropane-1,2,3-tricarboxylate

ID: Reference7991

Other Names: Parishin;
Parishin A

Formula: C45H56O25

Spectral Data

1,2,3-Tris({4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl}methyl) 2-hydroxypropane-1,2,3-tricarboxylate mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP FAIMS
No. of Spectral Trees 3
No. of Spectra 3574
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 5/22/2018 10:59:27 AM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C45H56O25/c46-15-27-32(51)35(54)38(57)41(68-27)65-24-7-1-21(2-8-24)18-62-30(49)13-45(61,44(60)64-20-23-5-11-26(12-6-23)67-43-40(59)37(56)34(53)29(17-48)70-43)14-31(50)63-19-22-3-9-25(10-4-22)66-42-39(58)36(55)33(52)28(16-47)69-42/h1-12,27-29,32-43,46-48,51-59,61H,13-20H2/t27-,28-,29-,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42-,43-/m1/s1
InChI Key WYKQPGOKTKQHQG-SHGJSZTHSA-N
Canonical SMILES C1=CC(=CC=C1COC(=O)CC(CC(=O)OCC2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)(C(=O)OCC4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O
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Other Names Parishin;
Parishin A

In Other Databases

PubChem 10557926
ChemSpider 8733314