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

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hyperforin

MNXM56981 is deprecated and here replaced by MNXM738313
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM738313
reference	chebi:5834
formula	C₃₅H₅₂O₄
global charge	0
mol weight	536.797
InChIKey	IWBJJCOKGLUQIZ-HQKKAZOISA-N
InChI	InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1
SMILES	CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)C(CC=C(C)C)=C(O)[C@@]1(C(=O)C(C)C)C2=O

MNX internals

InChI (mnx)	InChI=1/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1
SMILES (mnx)	[CH3:1][C:22]([CH3:2])=[CH:13][CH2:12][CH2:19][C@:33]1([CH3:11])[C@@H:27]([CH2:16][CH:14]=[C:23]([CH3:3])[CH3:4])[CH2:21][C@:34]2([CH2:20][CH:18]=[C:25]([CH3:7])[CH3:8])[C:30](=[O:37])[C:28]([CH2:17][CH:15]=[C:24]([CH3:5])[CH3:6])=[C:31]([OH:38])[C@@:35]1([C:29]([CH:26]([CH3:9])[CH3:10])=[O:36])[C:32]2=[O:39]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	1
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:5834 chebi:5834 IWBJJCOKGLUQIZ-HQKKAZOISA-N	hyperforin (1R,5S,6R,7S)-4-hydroxy-5-isobutyryl-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione (1R,5S,6R,7S)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione Hyperforin hiperforina hyperforine
kegg.compound:C07608 keggC:C07608 IWBJJCOKGLUQIZ-HQKKAZOISA-N	Hyperforin
hmdb:HMDB0030463 IWBJJCOKGLUQIZ-HQKKAZOISA-N	Hyperforin 4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione Hiperforina Hyperforine Octahydrohyperforin Tetrahydrohyperforin
seed.compound:cpd04772 seedM:cpd04772 IWBJJCOKGLUQIZ-HQKKAZOISA-M	Hyperforin hyperforin
metacyc.compound:CPD-9635 metacycM:CPD-9635 IWBJJCOKGLUQIZ-HQKKAZOISA-N	hyperforin
hmdb:HMDB30463 keggC:M_C07608 seedM:M_cpd04772	secondary/obsolete/fantasy identifier