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armillaridin

PropertiesImage
MNX_IDMNXM119336 Image of MNXM119336
referencechebi:185923
formulaC24H29ClO6
global charge0
mol weight448.943
InChIKeyQETHRCCHQRWBIJ-OXKPQTCESA-N
InChIInChI=1S/C24H29ClO6/c1-12-19(16(27)7-17(30-5)20(12)25)21(28)31-18-10-23(4)15-9-22(2,3)8-13(15)6-14(11-26)24(18,23)29/h6-7,11,13,15,18,27,29H,8-10H2,1-5H3/t13-,15+,18-,23-,24+/m1/s1
SMILESCOC1=C(Cl)C(C)=C(C(=O)O[C@@H]2C[C@]3(C)[C@H]4CC(C)(C)C[C@H]4C=C(C=O)[C@]23O)C(O)=C1
MNX internals
InChI (mnx)InChI=1/C24H29ClO6/c1-12-19(16(27)7-17(30-5)20(12)25)21(28)31-18-10-23(4)15-9-22(2,3)8-13(15)6-14(11-26)24(18,23)29/h6-7,11,13,15,18,27,29H,8-10H2,1-5H3/t13-,15+,18-,23-,24+/m1/s1 Image of MNXM119336
SMILES (mnx)[CH3:1][C:12]1=[C:19]([C:21](=[O:28])[O:31][C@@H:18]2[CH2:10][C@:23]3([CH3:4])[C@H:15]4[CH2:9][C:22]([CH3:2])([CH3:3])[CH2:8][C@H:13]4[CH:6]=[C:14]([CH:11]=[O:26])[C@:24]23[OH:29])[C:16]([OH:27])=[CH:7][C:17]([O:30][CH3:5])=[C:20]1[Cl:25]
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:185923
chebi:185923
QETHRCCHQRWBIJ-OXKPQTCESA-N 		armillaridin
[(2R,2aS,4aS,7aS,7bR)-3-ormyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
hmdb:HMDB0035134
QETHRCCHQRWBIJ-UHFFFAOYSA-N 		Armillaridin
3-Formyl-2a-hydroxy-6,6,7b-trimethyl-1H,2H,2ah,4ah,5H,6H,7H,7ah,7BH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoic acid
3-formyl-2a-hydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
3-formyl-2a-hydroxy-6,6,7b-trimethyl-1H,2H,4aH,5H,7H,7aH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate

metacyc.compound:CPD-20179
metacycM:CPD-20179
seed.compound:cpd33604
seedM:cpd33604
QETHRCCHQRWBIJ-OXKPQTCESA-N 		armillaridin

hmdb:HMDB35134
seedM:M_cpd33604 		secondary/obsolete/fantasy identifier