(1S,4aS,7S,7aS)-7-Hydroxy-1-{[6-O-(4-hydroxybenzoyl)-β-D-glucopyranosyl]oxy}-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

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Systematic / IUPAC Name: (1S,4aS,7S,7aS)-7-Hydroxy-1-{[6-O-(4-hydroxybenzoyl)-β-D-glucopyranosyl]oxy}-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

ID: Reference7691

Other Names: 6′-(p-Hydroxybenzoyl)mussaenosidic acid ;
Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,6,7,7a-hexahydro-7-hydroxy-1-{[6-O-(4-hydroxybenzoyl)-β-D-glucopyranosyl]oxy}-7-methyl, (1S,4aS,7S,7aS)-

Formula: C23H28O12

Spectral Data

(1S,4aS,7S,7aS)-7-Hydroxy-1-{[6-O-(4-hydroxybenzoyl)-β-D-glucopyranosyl]oxy}-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid 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 1
No. of Spectra 162
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers FT
Last Modification 4/4/2018 10:02:08 AM
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Identificators

InChI InChI=1S/C23H28O12/c1-23(31)7-6-12-13(19(28)29)8-33-21(15(12)23)35-22-18(27)17(26)16(25)14(34-22)9-32-20(30)10-2-4-11(24)5-3-10/h2-5,8,12,14-18,21-22,24-27,31H,6-7,9H2,1H3,(H,28,29)/t12-,14-,15-,16-,17+,18-,21+,22+,23+/m1/s1
InChI Key IUXOFSAPFXGQID-KLZCBZFCSA-N
Canonical SMILES CC1(CCC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)O
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Other Names 6′-(p-Hydroxybenzoyl)mussaenosidic acid ;
Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,6,7,7a-hexahydro-7-hydroxy-1-{[6-O-(4-hydroxybenzoyl)-β-D-glucopyranosyl]oxy}-7-methyl, (1S,4aS,7S,7aS)-

In Other Databases

ChemSpider 22913040
PubChem 23955877