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8-Hexanoylneosolaniol

Properties

Image

Occurences in reactions

MNX_ID

MNXM118630

	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

formula

C₂₅H₃₆O₉

charge

mass

480.23593

reference

hmdb:HMDB0038559

InChIKey

NTQOBLPQKXJXCZ-RKESYOIOSA-N

InChI

InChI=1S/C25H36O9/c1-6-7-8-9-19(28)33-17-11-24(12-30-15(3)26)18(10-14(17)2)34-22-20(29)21(32-16(4)27)23(24,5)25(22)13-31-25/h10,17-18,20-22,29H,6-9,11-13H2,1-5H3/t17-,18+,20+,21+,22+,23+,24+,25-/m0/s1

SMILES

CCCCCC(=O)O[C@H]1C[C@@]2(COC(C)=O)[C@@H](C=C1C)O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
hmdb:HMDB0038559	8-Hexanoylneosolaniol (1'S,2S,2'R,4'S,7'R,9'R,10'R,11'S)-11'-(acetyloxy)-2'-[(acetyloxy)methyl]-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl hexanoate (1's,2S,2'r,4's,7'r,9'r,10'r,11's)-11'-(Acetyloxy)-2'-[(acetyloxy)methyl]-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl hexanoic acid 8-N-Hexanoylneosolaniol
CHEBI:175768 chebi:175768	8-Hexanoylneosolaniol [(1S,2R,4S,7R,9R,10R,11S)-11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] hexanoate
hmdb:HMDB38559	secondary/obsolete/fantasy identifier