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

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3-(all-trans-octaprenyl)benzene-1,2-diol

	Properties	Image
MNX_ID	MNXM1368541
reference	chebi:1233
formula	C₄₆H₇₀O₂
global charge	0
mol weight	655.064
InChIKey	YNPGYMZVNLIZLD-BQFKTQOQSA-N
InChI	InChI=1S/C46H70O2/c1-36(2)18-10-19-37(3)20-11-21-38(4)22-12-23-39(5)24-13-25-40(6)26-14-27-41(7)28-15-29-42(8)30-16-31-43(9)34-35-44-32-17-33-45(47)46(44)48/h17-18,20,22,24,26,28,30,32-34,47-48H,10-16,19,21,23,25,27,29,31,35H2,1-9H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-34+
SMILES	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(O)C(O)=CC=C1

MNX internals

InChI (mnx)	InChI=1/C46H70O2/c1-36(2)18-10-19-37(3)20-11-21-38(4)22-12-23-39(5)24-13-25-40(6)26-14-27-41(7)28-15-29-42(8)30-16-31-43(9)34-35-44-32-17-33-45(47)46(44)48/h17-18,20,22,24,26,28,30,32-34,47-48H,10-16,19,21,23,25,27,29,31,35H2,1-9H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-34+
SMILES (mnx)	[CH3:1][C:36]([CH3:2])=[CH:18][CH2:10][CH2:19]/[C:37]([CH3:3])=[CH:20]/[CH2:11][CH2:21]/[C:38]([CH3:4])=[CH:22]/[CH2:12][CH2:23]/[C:39]([CH3:5])=[CH:24]/[CH2:13][CH2:25]/[C:40]([CH3:6])=[CH:26]/[CH2:14][CH2:27]/[C:41]([CH3:7])=[CH:28]/[CH2:15][CH2:29]/[C:42]([CH3:8])=[CH:30]/[CH2:16][CH2:31]/[C:43]([CH3:9])=[CH:34]/[CH2:35][C:44]1=[C:46]([OH:48])[C:45]([OH:47])=[CH:33][CH:17]=[CH:32]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	5
in models (compartimentalized)	4

Similar chemical compounds in external resources
Identifier	Description
CHEBI:1233 chebi:1233 YNPGYMZVNLIZLD-BQFKTQOQSA-N	3-(all-trans-octaprenyl)benzene-1,2-diol 2-Octaprenyl-6-hydroxyphenol 3-Octaprenylcatechol 3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzene-1,2-diol
seed.compound:cpd03445 seedM:cpd03445 YNPGYMZVNLIZLD-BQFKTQOQSA-N	2-Octaprenyl-6-hydroxyphenol 2-octaprenyl-6-hydroxyphenol 2ohph 3-(all-trans-octaprenyl)benzene-1,2-diol 3-Octaprenylcatechol
hmdb:HMDB0304113 YNPGYMZVNLIZLD-BQFKTQOQSA-N	3-(all-trans-octaprenyl)benzene-1,2-diol 2-Octaprenyl-6-hydroxyphenol 2-octaprenyl-6-hydroxyphenol 3-Octaprenylcatechol 3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzene-1,2-diol
metacyc.compound:2-OCTAPRENYL-6-HYDROXYPHENOL metacycM:2-OCTAPRENYL-6-HYDROXYPHENOL YNPGYMZVNLIZLD-BQFKTQOQSA-N	3-(all-trans-octaprenyl)benzene-1,2-diol 2-octaprenyl-6-hydroxyphenol
chebi:62730 seedM:M_cpd03445	secondary/obsolete/fantasy identifier