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arnamial

PropertiesImage
MNX_IDMNXM119335 Image of MNXM119335
referencemetacycM:CPD-20184
formulaC24H29ClO5
global charge0
mol weight432.944
InChIKeyHTYGPZSURXEEQG-OGWDGIBJSA-N
InChIInChI=1S/C24H29ClO5/c1-12-19(16(27)7-17(29-5)21(12)25)22(28)30-18-10-24(4)15-9-23(2,3)8-13(15)6-14(11-26)20(18)24/h7,11,13,15,18,27H,6,8-10H2,1-5H3/t13-,15+,18-,24-/m1/s1
SMILESCOC1=CC(O)=C(C(=O)O[C@@H]2C[C@@]3(C)C2=C(C=O)C[C@@H]2CC(C)(C)C[C@@H]23)C(C)=C1Cl
MNX internals
InChI (mnx)InChI=1/C24H29ClO5/c1-12-19(16(27)7-17(29-5)21(12)25)22(28)30-18-10-24(4)15-9-23(2,3)8-13(15)6-14(11-26)20(18)24/h7,11,13,15,18,27H,6,8-10H2,1-5H3/t13-,15+,18-,24-/m1/s1 Image of MNXM119335
SMILES (mnx)[CH3:1][C:12]1=[C:19]([C:22](=[O:28])[O:30][C@@H:18]2[CH2:10][C@:24]3([CH3:4])[C@H:15]4[CH2:9][C:23]([CH3:2])([CH3:3])[CH2:8][C@H:13]4[CH2:6][C:14]([CH:11]=[O:26])=[C:20]23)[C:16]([OH:27])=[CH:7][C:17]([O:29][CH3:5])=[C:21]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

metacyc.compound:CPD-20184
metacycM:CPD-20184
seed.compound:cpd34791
seedM:cpd34791
HTYGPZSURXEEQG-OGWDGIBJSA-N 		arnamial

CHEBI:180771
chebi:180771
HTYGPZSURXEEQG-UHFFFAOYSA-N 		Armillaricin
(3-ormyl-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl) 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
hmdb:HMDB0038686
HTYGPZSURXEEQG-UHFFFAOYSA-N 		Armillaricin
3-Formyl-6,6,7b-trimethyl-1H,2H,4H,4ah,5H,6H,7H,7ah,7BH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoic acid
3-formyl-6,6,7b-trimethyl-1H,2H,4H,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
3-formyl-6,6,7b-trimethyl-1H,2H,4H,4aH,5H,7H,7aH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate

hmdb:HMDB38686
seedM:M_cpd34791 		secondary/obsolete/fantasy identifier