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

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Cinereain

	Properties	Image
MNX_ID	MNXM120540
reference	chebi:169774
formula	C₁₈H₂₁N₃O₃
global charge	0
mol weight	327.384
InChIKey	CCHUDPANZXHQCS-UKTHLTGXSA-N
InChI	InChI=1S/C18H21N3O3/c1-10(2)9-13-15-20-17-12(7-5-6-8-24-17)18(23)21(15)14(11(3)4)16(22)19-13/h5-11,14H,1-4H3,(H,19,22)/b13-9+
SMILES	CC(C)/C=C1/NC(=O)C(C(C)C)N2C(=O)C3=C(N=C12)OC=CC=C3

MNX internals

InChI (mnx)	InChI=1/C18H21N3O3/c1-10(2)9-13-15-20-17-12(7-5-6-8-24-17)18(23)21(15)14(11(3)4)16(22)19-13/h5-11,14H,1-4H3,(H,19,22)/b13-9+/t14?
SMILES (mnx)	[CH3:1][CH:10]([CH3:2])/[CH:9]=[C:13]1\[C:15]2=[N:20][C:17]3=[C:12]([CH:7]=[CH:5][CH:6]=[CH:8][O:24]3)[C:18](=[O:23])[N:21]2[CH:14]([CH:11]([CH3:3])[CH3:4])[C:16]([OH:22])=[N:19]1

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:169774 chebi:169774 CCHUDPANZXHQCS-UKTHLTGXSA-N	Cinereain (4E)-4-(2-methylpropylidene)-7-propan-2-yl-15-oxa-2,5,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,11,13-tetraene-6,9-dione
hmdb:HMDB0035218 CCHUDPANZXHQCS-UKTHLTGXSA-N	Cinereain (4E)-4-(2-methylpropylidene)-7-(propan-2-yl)-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]pentadeca-1(10),2,11,13-tetraene-6,9-dione (4E)-7-isopropyl-4-(2-methylpropylidene)-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]pentadeca-1(10),2,11,13-tetraene-6,9-dione 10,11-Dihydro-8-(1-methylethyl)-11-(2-methylpropylidene)-6H-oxepino[2,3-D]pyrazino[1,2-a]pyrimidine-6,9(8H)-dione, 9ci
hmdb:HMDB35218	secondary/obsolete/fantasy identifier