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

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mycoclysin

	Properties	Image
MNX_ID	MNXM106798
reference	chebi:71596
formula	C₁₈H₁₆N₂O₄
global charge	0
mol weight	324.336
InChIKey	PYDUENRHWXNYLP-KBPBESRZSA-N
InChI	InChI=1S/C18H16N2O4/c21-15-3-1-9-5-11(15)12-6-10(2-4-16(12)22)8-14-18(24)19-13(7-9)17(23)20-14/h1-6,13-14,21-22H,7-8H2,(H,19,24)(H,20,23)/t13-,14-/m0/s1
SMILES	O=C1N[C@H]2CC3=CC(=C(O)C=C3)C3=C(O)C=CC(=C3)C[C@@H]1NC2=O

MNX internals

InChI (mnx)	InChI=1/C18H16N2O4/c21-15-3-1-9-5-11(15)12-6-10(2-4-16(12)22)8-14-18(24)19-13(7-9)17(23)20-14/h1-6,13-14,21-22H,7-8H2,(H,19,24)(H,20,23)/t13-,14-/m0/s1
SMILES (mnx)	[CH:1]1=[CH:3][C:15]([OH:21])=[C:11]2[CH:5]=[C:9]1[CH2:7][C@H:13]1[C:17]([OH:23])=[N:20][C@@H:14]([CH2:8][C:10]3=[CH:2][CH:4]=[C:16]([OH:22])[C:12]2=[CH:6]3)[C:18]([OH:24])=[N:19]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	1

Similar chemical compounds in external resources
Identifier	Description
CHEBI:71596 chebi:71596 PYDUENRHWXNYLP-KBPBESRZSA-N	mycoclysin (1S,14S)-6,9-dihydroxy-15,17-diazatetracyclo[12.2.2.1(3,7).1(8,12)]icosa-3(20),4,6,8(19),9,11-hexaene-16,18-dione mycocyclosin
kegg.compound:C20517 keggC:C20517 PYDUENRHWXNYLP-KBPBESRZSA-N	Mycocyclosin
seed.compound:cpd31160 seedM:cpd31160 PYDUENRHWXNYLP-KBPBESRZSA-N	Mycocyclosin mycocyclosin
metacyc.compound:CPD-15213 metacycM:CPD-15213 PYDUENRHWXNYLP-KBPBESRZSA-N	mycocyclosin
keggC:M_C20517 seedM:M_cpd31160	secondary/obsolete/fantasy identifier