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armillarinin

PropertiesImage
MNX_IDMNXM119339 Image of MNXM119339
referencemetacycM:CPD-20201
formulaC24H29ClO7
global charge0
mol weight464.942
InChIKeyXOGUZUVXPLTDMB-FUVFEPFRSA-N
InChIInChI=1S/C24H29ClO7/c1-12-18(14(27)6-15(31-5)19(12)25)20(28)32-17-9-22(4)16-8-21(2,3)11-23(16,29)7-13(10-26)24(17,22)30/h6-7,10,16-17,27,29-30H,8-9,11H2,1-5H3/t16-,17-,22-,23+,24+/m1/s1
SMILESCOC1=CC(O)=C(C(=O)O[C@@H]2C[C@]3(C)[C@H]4CC(C)(C)C[C@@]4(O)C=C(C=O)[C@]23O)C(C)=C1Cl
MNX internals
InChI (mnx)InChI=1/C24H29ClO7/c1-12-18(14(27)6-15(31-5)19(12)25)20(28)32-17-9-22(4)16-8-21(2,3)11-23(16,29)7-13(10-26)24(17,22)30/h6-7,10,16-17,27,29-30H,8-9,11H2,1-5H3/t16-,17-,22-,23+,24+/m1/s1 Image of MNXM119339
SMILES (mnx)[CH3:1][C:12]1=[C:18]([C:20](=[O:28])[O:32][C@@H:17]2[CH2:9][C@:22]3([CH3:4])[C@H:16]4[CH2:8][C:21]([CH3:2])([CH3:3])[CH2:11][C@@:23]4([OH:29])[CH:7]=[C:13]([CH:10]=[O:26])[C@:24]23[OH:30])[C:14]([OH:27])=[CH:6][C:15]([O:31][CH3:5])=[C:19]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-20201
metacycM:CPD-20201
seed.compound:cpd32384
seedM:cpd32384
XOGUZUVXPLTDMB-FUVFEPFRSA-N 		armillarinin
hmdb:HMDB0031674
XOGUZUVXPLTDMB-UHFFFAOYSA-N 		Armillarinin
3-Formyl-2a,4a-dihydroxy-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,4a-dihydroxy-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,4a-dihydroxy-6,6,7b-trimethyl-1H,2H,5H,7H,7aH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate

hmdb:HMDB31674
seedM:M_cpd32384 		secondary/obsolete/fantasy identifier