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

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benzo[a]pyrene diol epoxide I

	Properties	Image
MNX_ID	MNXM10781
reference	chebi:30614
formula	C₂₀H₁₄O₃
global charge	0
mol weight	302.329
InChIKey	DQEPMTIXHXSFOR-UHFFFAOYSA-N
InChI	InChI=1S/C20H14O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,17-22H
SMILES	OC1C2=C(C3=C4C(=C2)C=CC2=C4C(=CC=C2)C=C3)C2OC2C1O

MNX internals

InChI (mnx)	InChI=1/C20H14O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,17-22H/t17?,18?,19?,20?
SMILES (mnx)	[CH:1]1=[CH:2][C:9]2=[CH:4][CH:5]=[C:11]3[CH:8]=[C:13]4[C:16](=[C:12]5[CH:7]=[CH:6][C:10](=[CH:3]1)[C:14]2=[C:15]35)[CH:19]1[CH:20]([CH:18]([OH:22])[CH:17]4[OH:21])[O:23]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
reactome:R-ALL-159245 reactomeM:R-ALL-159245 CHEBI:30614 chebi:30614 DQEPMTIXHXSFOR-UHFFFAOYSA-N	benzo[a]pyrene diol epoxide I 7,8,8a,9a-tetrahydrobenzo[1,12]tetrapheno[10,11-b]oxirene-7,8-diol 7,8,8a,9a-tetrahydrobenzo[10,11]chryseno[3,4-b]oxirene-7,8-diol 7,8-Dihydro-7,8-dihydroxybenzo[a]pyrene 9,10-oxide BP 7,8-Diol-9,10-epoxide 2 BPDE Benzo(a)pyrene diol epoxide benzo(a)pyrene diolepoxide I benzo[a]pyrene-7,8-dihydrodiol-9,10-oxide
vmhM:M01376 vmhmetabolite:M01376 DQEPMTIXHXSFOR-UHFFFAOYSA-N	Benzo[A]Pyrene-7,8-Dihydrodiol-9,10-Oxide 4-oxahexacyclo[11.6.2.0²,⁸.0³,⁵.0¹⁰,²⁰.0¹⁷,²¹]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-6,7-diol
hmdb:HMDB0062470 DQEPMTIXHXSFOR-UHFFFAOYSA-N	Benzo[a]pyrene-7,8-dihydrodiol-9,10-oxide 4-oxahexacyclo[11.6.2.0²,⁸.0³,⁵.0¹⁰,²⁰.0¹⁷,²¹]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-6,7-diol 7,8-BaP-9,10-diol epoxide 7,8-Dihydro-7,8-dihydroxybenzo(a)pyrene 9,10-oxide 7,8-Dihydro-7,8-dihydroxybenzo[a]pyrene 9,10-oxide 7,8-Dihydroxy-9,10-epoxy-7,8,9,10-tetrahydrobenzo(a)pyrene Anti bapde Anti-bapde BP 7,8-Diol-9,10-epoxide 2 BPDE Benzo(a)pyrene 7,8-dihydrodiol 9,10-epoxide Benzo(a)pyrene diol epoxide Benzo(a)pyrene diolepoxide I Benzo(a)pyrene-7,8-diol 9,10-epoxide benzo(a)pyrene diol epoxide
seed.compound:cpd10550 seedM:cpd10550 sabiork.compound:22099 sabiorkM:22099 kegg.compound:C14853 keggC:C14853 DQEPMTIXHXSFOR-UHFFFAOYSA-N	Benzo[a]pyrene-7,8-dihydrodiol-9,10-oxide 7,8-Dihydro-7,8-dihydroxybenzo[a]pyrene 9,10-oxide
hmdb:HMDB62470 keggC:M_C14853 seedM:M_cpd10550 vmhM:M_M01376	secondary/obsolete/fantasy identifier