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

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9-Hydroxybenzo[a]pyrene-4,5-oxide

	Properties	Image
MNX_ID	MNXM10473
reference	chebi:34513
formula	C₂₀H₁₂O₂
global charge	0
mol weight	284.314
InChIKey	QMJJLPWCBGOGAF-UHFFFAOYSA-N
InChI	InChI=1S/C20H12O2/c21-12-6-4-11-8-16-18-13(15(11)9-12)7-5-10-2-1-3-14(17(10)18)19-20(16)22-19/h1-9,19-21H
SMILES	OC1=CC2=C(C=C1)C=C1C3=C4C(=CC=C23)C=CC=C4C2OC12

MNX internals

InChI (mnx)	InChI=1/C20H12O2/c21-12-6-4-11-8-16-18-13(15(11)9-12)7-5-10-2-1-3-14(17(10)18)19-20(16)22-19/h1-9,19-21H/t19?,20?
SMILES (mnx)	[CH:1]1=[CH:2][C:10]2=[CH:5][CH:7]=[C:13]3[C:15]4=[CH:9][C:12]([OH:21])=[CH:6][CH:4]=[C:11]4[CH:8]=[C:16]4[C:18]3=[C:17]2[C:14](=[CH:3]1)[CH:19]1[CH:20]4[O:22]1

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
seed.compound:cpd10551 seedM:cpd10551 CHEBI:34513 chebi:34513 kegg.compound:C14854 keggC:C14854 QMJJLPWCBGOGAF-UHFFFAOYSA-N	9-Hydroxybenzo[a]pyrene-4,5-oxide 9-Hydroxybenzo[a]pyrene-4,5-epoxide
vmhM:M01242 vmhmetabolite:M01242 QMJJLPWCBGOGAF-UHFFFAOYSA-N	9-Hydroxybenzo[A]Pyrene-4,5-Oxide 18-oxahexacyclo[10.7.2.0^{3,8}.0^{9,20}.0^{16,21}.0^{17,19}]henicosa-1(20),2,4,6,8,10,12(21),13,15-nonaen-6-ol
hmdb:HMDB0062439 QMJJLPWCBGOGAF-UHFFFAOYSA-N	9-Hydroxybenzo[a]pyrene-4,5-oxide 18-oxahexacyclo[10.7.2.0^{3,8}.0^{9,20}.0^{16,21}.0^{17,19}]henicosa-1(20),2,4,6,8,10,12(21),13,15-nonaen-6-ol 9-Hydroxybenzo[a]pyrene-4,5-epoxide 9-OH-BaP-4,5-oxide 9-hydroxybenzo(a)Pyrene-4,5-epoxide 9-hydroxybenzo(a)Pyrene-4,5-oxide
hmdb:HMDB62439 keggC:M_C14854 seedM:M_cpd10551 vmhM:M_M01242	secondary/obsolete/fantasy identifier