Fasciculic acid B

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Systematic / IUPAC Name: 3-Hydroxy-3-methyl-5-oxo-5-[(3,12,24,25-tetrahydroxylanost-8-en-2-yl)oxy]pentanoic acid

ID: Reference8083

Other Names: Pentanedioic acid, 3-hydroxy-3-methyl-, mono(3,12,24,25-tetrahydroxylanost-8-en-2-yl) ester;
5-{[1-(5,6-Dihydroxy-6-methylheptan-2-yl)-7,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,4H,5H,5aH,7H,8H,9H,10H,11H-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

Formula: C36H60O9

Spectral Data

Fasciculic acid B 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 6/25/2018 7:31:20 AM
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Identificators

InChI InChI=1S/C36H60O9/c1-20(10-13-26(37)32(4,5)43)21-14-15-35(8)22-11-12-25-31(2,3)30(42)24(45-29(41)19-33(6,44)18-28(39)40)17-34(25,7)23(22)16-27(38)36(21,35)9/h20-21,24-27,30,37-38,42-44H,10-19H2,1-9H3,(H,39,40)
InChI Key SWRXIGFQDQTNKP-UHFFFAOYSA-N
Canonical SMILES CC(CCC(C(C)(C)O)O)C1CCC2(C1(C(CC3=C2CCC4C3(CC(C(C4(C)C)O)OC(=O)CC(C)(CC(=O)O)O)C)O)C)C
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Other Names Pentanedioic acid, 3-hydroxy-3-methyl-, mono(3,12,24,25-tetrahydroxylanost-8-en-2-yl) ester;
5-{[1-(5,6-Dihydroxy-6-methylheptan-2-yl)-7,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,4H,5H,5aH,7H,8H,9H,10H,11H-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

In Other Databases

PubChem 14506482
ChemSpider 22943367