MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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deoxyhumulone

	Properties	Image
MNX_ID	MNXM11406
reference	chebi:134345
formula	C₂₁H₃₀O₄
global charge	0
mol weight	346.467
InChIKey	NQYBQBZOHCACCR-UHFFFAOYSA-N
InChI	InChI=1S/C21H30O4/c1-12(2)7-9-15-19(23)16(10-8-13(3)4)21(25)18(20(15)24)17(22)11-14(5)6/h7-8,14,23-25H,9-11H2,1-6H3
SMILES	CC(C)=CCC1=C(O)C(CC=C(C)C)=C(O)C(C(=O)CC(C)C)=C1O

MNX internals

InChI (mnx)	InChI=1/C21H30O4/c1-12(2)7-9-15-19(23)16(10-8-13(3)4)21(25)18(20(15)24)17(22)11-14(5)6/h7-8,14,23-25H,9-11H2,1-6H3
SMILES (mnx)	[CH3:1][C:12]([CH3:2])=[CH:7][CH2:9][C:15]1=[C:19]([OH:23])[C:16]([CH2:10][CH:8]=[C:13]([CH3:3])[CH3:4])=[C:21]([OH:25])[C:18]([C:17]([CH2:11][CH:14]([CH3:5])[CH3:6])=[O:22])=[C:20]1[OH:24]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	7
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:134345 chebi:134345 NQYBQBZOHCACCR-UHFFFAOYSA-N	deoxyhumulone 3,5-Bis(3-methyl-2-butenyl)phlorisovalerophenone 3,5-diprenylphlorisovalerophenone 4-Deoxy-humulone 4-Deoxyhumulone diprenylphlorisovalerophenone
hmdb:HMDB0036624 NQYBQBZOHCACCR-UHFFFAOYSA-N	4-Deoxyhumulone 3,5-Bis(3-methyl-2-butenyl)phlorisovalerophenone 3,5-Bis(3-methyl-2-butenyl)phloroisovalerophenone 3,5-Diprenylphlorisovalerophenone 3-Methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methyl-2-butenyl)phenyl]-1-butanone, 9ci 3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]butan-1-one 4-Deoxy-humulone Deoxyhumulone Diprenylphlorisovalerophenone
metacyc.compound:CPD-7105 metacycM:CPD-7105 seed.compound:cpd24710 seedM:cpd24710 NQYBQBZOHCACCR-UHFFFAOYSA-M NQYBQBZOHCACCR-UHFFFAOYSA-N	deoxyhumulone diprenylphlorisovalerophenone
hmdb:HMDB36624 seedM:M_cpd24710	secondary/obsolete/fantasy identifier