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3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methyl-non-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzoic acid

View entire compound with spectra: 1 MS (GC)

3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methyl-non-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzoic acid
SpectraBase Compound ID BSMkDyhz3er
InChI InChI=1S/C26H36O4/c1-3-4-6-17(2)11-22(27)9-10-23-24-15-19(14-21(24)16-25(23)28)12-18-7-5-8-20(13-18)26(29)30/h5,7-10,13-14,17,21-25,27-28H,3-4,6,11-12,15-16H2,1-2H3,(H,29,30)/b10-9+/t17-,21-,22+,23+,24-,25+/m0/s1
InChIKey YFBHAWVHWVNLQT-UHYLCBKNSA-N
Mol Weight 412.6 g/mol
Molecular Formula C26H36O4
Exact Mass 412.26136 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID qOp5pj5iYd
Name 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methyl-non-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzoic acid
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C26H36O4
InChI InChI=1S/C26H36O4/c1-3-4-6-17(2)11-22(27)9-10-23-24-15-19(14-21(24)16-25(23)28)12-18-7-5-8-20(13-18)26(29)30/h5,7-10,13-14,17,21-25,27-28H,3-4,6,11-12,15-16H2,1-2H3,(H,29,30)/b10-9+/t17-,21-,22+,23+,24-,25+/m0/s1
InChIKey YFBHAWVHWVNLQT-UHYLCBKNSA-N
Molecular Weight 412.570 g/mol
SMILES O[C@](\C=C\[C@@]1([C@@]2([C@](C[C@]1(O)[H])(C=C(C2)Cc1cc(C(=O)O)ccc1)[H])[H])[H])(C[C@](CCCC)(C)[H])[H]
SPLASH splash10-0udr-0796000000-c1c6d37ce3f1ff8306e1
Source of Spectrum F-51-5540-10
Synonyms 3-[[(3aS,5R,6R,6aS)-6-[(E,3S,5S)-5-methyl-3-oxidanyl-non-1-enyl]-5-oxidanyl-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzoic acid
Wiley ID 791930