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Agaric acid

View entire compound with spectra: 2 NMR, and 1 MS (GC)

Agaric acid
SpectraBase Compound ID ECZkT7Yk289
InChI InChI=1S/C22H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(25)26)22(29,21(27)28)17-19(23)24/h18,29H,2-17H2,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKey HZLCGUXUOFWCCN-UHFFFAOYSA-N
Mol Weight 416.6 g/mol
Molecular Formula C22H40O7
Exact Mass 416.277404 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 4wM6JkXmJVt
Name 3-c-Carboxy-2,4-dideoxy-2-hexadecylpentaric acid
Alternate Name(s) .alpha.-Cetylcitric acid 1,2,3-Nonadecanetricarboxylic acid, 2-hydroxy- 2-Hydroxy-1,2,3-nonadecanetricarboxylic acid Agaric acid Agaric acid sesquihydrate Agaricic acid Agaricin Agaricinic acid Laricic acid n-Hexadecylcitric acid 2-Oxidanylnonadecane-1,2,3-tricarboxylic acid NSC 65690
CAS Registry Number 666-99-9
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C22H40O7
InChI InChI=1S/C22H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(25)26)22(29,21(27)28)17-19(23)24/h18,29H,2-17H2,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKey HZLCGUXUOFWCCN-UHFFFAOYSA-N
Molecular Weight 416.555 g/mol
SMILES OC(CC(C(C(O)=O)CCCCCCCCCCCCCCCC)(O)C(=O)O)=O
SPLASH splash10-052f-9300000000-a7bea89d75a62369ed0c
Source of Spectrum NP-14-7933-0
Wiley ID 1112000