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

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Benzo[a]pyrene-4,5-oxide

	Properties	Image
MNX_ID	MNXM7104
reference	chebi:34560
formula	C₂₀H₁₂O
global charge	0
mol weight	268.315
InChIKey	XGZQLNASOQVQTD-UHFFFAOYSA-N
InChI	InChI=1S/C20H12O/c1-2-6-13-12(4-1)10-16-18-14(13)9-8-11-5-3-7-15(17(11)18)19-20(16)21-19/h1-10,19-20H
SMILES	C1=CC2=CC=C3C4=C(C=CC=C4)C=C4C3=C2C(=C1)C1OC41

MNX internals

InChI (mnx)	InChI=1/C20H12O/c1-2-6-13-12(4-1)10-16-18-14(13)9-8-11-5-3-7-15(17(11)18)19-20(16)21-19/h1-10,19-20H/t19?,20?
SMILES (mnx)	[CH:1]1=[CH:2][CH:6]=[C:13]2[C:12](=[CH:4]1)[CH:10]=[C:16]1[C:18]3=[C:17]4[C:11](=[CH:8][CH:9]=[C:14]23)[CH:5]=[CH:3][CH:7]=[C:15]4[CH:19]2[CH:20]1[O:21]2

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-5694080 reactomeM:R-ALL-5694080 CHEBI:34560 chebi:34560 kegg.compound:C14851 keggC:C14851 XGZQLNASOQVQTD-UHFFFAOYSA-N	Benzo[a]pyrene-4,5-oxide Benzo[a]pyrene-4,5-epoxide
bigg.metabolite:C14851 biggM:C14851 XGZQLNASOQVQTD-UHFFFAOYSA-N	Benzo[a]pyrene-4,5-oxide
vmhM:C14851 vmhmetabolite:C14851 XGZQLNASOQVQTD-UHFFFAOYSA-N	Benzo[a]pyrene-4,5-oxide 18-oxahexacyclo[10.7.2.0³,⁸.0⁹,²⁰.0¹⁶,²¹.0¹⁷,¹⁹]henicosa-1,3,5,7,9(20),10,12(21),13,15-nonaene
hmdb:HMDB0060091 XGZQLNASOQVQTD-UHFFFAOYSA-N	Benzo[a]pyrene-4,5-oxide 18-oxahexacyclo[10.7.2.0³,⁸.0⁹,²⁰.0¹⁶,²¹.0¹⁷,¹⁹]henicosa-1,3,5,7,9(20),10,12(21),13,15-nonaene 3b,4a-Dihydrobenzo(1,2)pyreno(4,5-b)oxirene 4,5-Dihydro-4,5-epoxybenzo(a)pyrene Benzo(a)pyrene 4,5-epoxide Benzo(a)pyrene 4,5-epoxide, (+-)-isomer Benzo(a)pyrene 4,5-oxide Benzo[a]pyrene-4,5-epoxide benzo(a)pyrene 4,5-oxide
seed.compound:cpd10548 seedM:cpd10548 XGZQLNASOQVQTD-UHFFFAOYSA-N	Benzo[a]pyrene-4,5-oxide Benzo[a]pyrene-4,5-epoxide benzo[a]pyrene-4,5-oxide
metacyc.compound:CPD-20309 metacycM:CPD-20309 XGZQLNASOQVQTD-UHFFFAOYSA-N	benzo[a]pyrene-4,5-oxide
hmdb:HMDB60091 biggM:M_C14851 keggC:M_C14851 seedM:M_cpd10548 vmhM:M_C14851	secondary/obsolete/fantasy identifier