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

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Hovenine A

	Properties	Image
MNX_ID	MNXM126556
reference	chebi:175780
formula	C₂₇H₄₂N₄O₄
global charge	0
mol weight	486.657
InChIKey	ARFZEJYVBXGWDN-YPKPFQOOSA-N
InChI	InChI=1S/C27H42N4O4/c1-8-18(6)22(28-7)26(33)31-23-24(17(4)5)35-20-11-9-19(10-12-20)13-14-29-25(32)21(15-16(2)3)30-27(23)34/h9-14,16-18,21-24,28H,8,15H2,1-7H3,(H,29,32)(H,30,34)(H,31,33)/b14-13-
SMILES	CCC(C)C(NC)C(=O)NC1C(=O)NC(CC(C)C)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C

MNX internals

InChI (mnx)	InChI=1/C27H42N4O4/c1-8-18(6)22(28-7)26(33)31-23-24(17(4)5)35-20-11-9-19(10-12-20)13-14-29-25(32)21(15-16(2)3)30-27(23)34/h9-14,16-18,21-24,28H,8,15H2,1-7H3,(H,29,32)(H,30,34)(H,31,33)/b14-13-/t18?,21?,22?,23?,24?
SMILES (mnx)	[CH3:1][CH2:8][CH:18]([CH3:6])[CH:22]([C:26](=[N:31][CH:23]1[CH:24]([CH:17]([CH3:4])[CH3:5])[O:35][C:20]2=[CH:12][CH:10]=[C:19]([CH:9]=[CH:11]2)/[CH:13]=[CH:14]\[N:29]=[C:25](\[OH:32])[CH:21]([CH2:15][CH:16]([CH3:2])[CH3:3])[N:30]=[C:27]1[OH:34])[OH:33])[NH:28][CH3:7]

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
Identifier	Description
CHEBI:175780 chebi:175780 ARFZEJYVBXGWDN-YPKPFQOOSA-N	Hovenine A 3-methyl-2-(methylamino)-N-[(10Z)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]pentanamide
hmdb:HMDB0030200 ARFZEJYVBXGWDN-YPKPFQOOSA-N	Hovenine A (Z)-N-[(5E,8E,10Z)-5,8-dihydroxy-3-isopropyl-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)pentimidic acid (Z)-N-[(5E,8E,10Z)-5,8-dihydroxy-7-(2-methylpropyl)-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)pentimidic acid N-Demethylfrangulanine N-[(10Z)-5,8-Dihydroxy-7-(2-methylpropyl)-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)pentanimidate
hmdb:HMDB30200	secondary/obsolete/fantasy identifier