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8-Hexanoylneosolaniol

PropertiesImage
MNX_IDMNXM118630 Image of MNXM118630
referencehmdb:HMDB0038559
formulaC25H36O9
global charge0
mol weight480.554
InChIKeyNTQOBLPQKXJXCZ-RKESYOIOSA-N
InChIInChI=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
SMILESCCCCCC(=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
MNX internals
InChI (mnx)InChI=1/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 Image of MNXM118630
SMILES (mnx)[CH3:1][CH2:6][CH2:7][CH2:8][CH2:9][C:19](=[O:28])[O:33][C@H:17]1[CH2:11][C@@:24]2([CH2:12][O:30][C:15]([CH3:3])=[O:26])[C@@H:18]([CH:10]=[C:14]1[CH3:2])[O:34][C@@H:22]1[C@H:20]([OH:29])[C@@H:21]([O:32][C:16]([CH3:4])=[O:27])[C@@:23]2([CH3:5])[C@:25]12[CH2:13][O:31]2
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription
hmdb:HMDB0038559
NTQOBLPQKXJXCZ-RKESYOIOSA-N 		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
NTQOBLPQKXJXCZ-BFAIXHJHSA-N 		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