Search MNXref
 Feedback

11-Deacetylvaltrate 11-(3-hydroxy-3-methylbutanoate)

PropertiesImage
MNX_IDMNXM116105 Image of MNXM116105
referencechebi:175765
formulaC25H36O9
global charge0
mol weight480.554
InChIKeyQHYRSOLVOPZTHU-UHFFFAOYSA-N
InChIInChI=1S/C25H36O9/c1-14(2)7-19(26)33-18-9-17-16(11-30-21(28)10-24(5,6)29)12-31-23(22(17)25(18)13-32-25)34-20(27)8-15(3)4/h9,12,14-15,18,22-23,29H,7-8,10-11,13H2,1-6H3
SMILESCC(C)CC(=O)OC1OC=C(COC(=O)CC(C)(C)O)C2=CC(OC(=O)CC(C)C)C3(CO3)C21
MNX internals
InChI (mnx)InChI=1/C25H36O9/c1-14(2)7-19(26)33-18-9-17-16(11-30-21(28)10-24(5,6)29)12-31-23(22(17)25(18)13-32-25)34-20(27)8-15(3)4/h9,12,14-15,18,22-23,29H,7-8,10-11,13H2,1-6H3/t18?,22?,23?,25? Image of MNXM116105
SMILES (mnx)[CH3:1][CH:14]([CH3:2])[CH2:7][C:19](=[O:26])[O:33][CH:18]1[CH:9]=[C:17]2[C:16]([CH2:11][O:30][C:21]([CH2:10][C:24]([CH3:5])([CH3:6])[OH:29])=[O:28])=[CH:12][O:31][CH:23]([O:34][C:20]([CH2:8][CH:15]([CH3:3])[CH3:4])=[O:27])[CH:22]2[C:25]12[CH2:13][O:32]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

CHEBI:175765
chebi:175765
QHYRSOLVOPZTHU-UHFFFAOYSA-N 		11-Deacetylvaltrate 11-(3-hydroxy-3-methylbutanoate)
[1,6-bis(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-hydroxy-3-methylbutanoate
hmdb:HMDB0033654
QHYRSOLVOPZTHU-UHFFFAOYSA-N 		11-Deacetylvaltrate 11-(3-hydroxy-3-methylbutanoate)
1,6-bis[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-4-ylmethyl 3-hydroxy-3-methylbutanoate
11-Deacetylvaltric acid 11-(3-hydroxy-3-methylbutanoic acid)
{1,6-bis[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-4-yl}methyl 3-hydroxy-3-methylbutanoic acid

hmdb:HMDB33654 		secondary/obsolete/fantasy identifier