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

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4-hydroxy-3-methoxy-5-(all-trans-decaprenyl)benzoate

	Properties	Image
MNX_ID	MNXM738089
reference	chebi:62796
formula	C₅₈H₈₇O₄
global charge	-1
mol weight	848.33
InChIKey	WCQCNOIKXGNDLX-RDSVHMIISA-M
InChI	InChI=1S/C58H88O4/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58(60)61)43-56(62-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3,(H,60,61)/p-1/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+
SMILES	COC1=C(O)C(C/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)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=CC(C(=O)[O-])=C1

MNX internals

InChI (mnx)	InChI=1/C58H88O4/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58(60)61)43-56(62-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3,(H,60,61)/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+
SMILES (mnx)	[CH3:1][C:44]([CH3:2])=[CH:22][CH2:13][CH2:23]/[C:45]([CH3:3])=[CH:24]/[CH2:14][CH2:25]/[C:46]([CH3:4])=[CH:26]/[CH2:15][CH2:27]/[C:47]([CH3:5])=[CH:28]/[CH2:16][CH2:29]/[C:48]([CH3:6])=[CH:30]/[CH2:17][CH2:31]/[C:49]([CH3:7])=[CH:32]/[CH2:18][CH2:33]/[C:50]([CH3:8])=[CH:34]/[CH2:19][CH2:35]/[C:51]([CH3:9])=[CH:36]/[CH2:20][CH2:37]/[C:52]([CH3:10])=[CH:38]/[CH2:21][CH2:39]/[C:53]([CH3:11])=[CH:40]/[CH2:41][C:54]1=[CH:42][C:55]([C:58](=[O:60])[OH:61])=[CH:43][C:56]([O:62][CH3:12])=[C:57]1[OH:59]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	4

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-2162215 reactomeM:R-ALL-2162215 CHEBI:62796 chebi:62796 WCQCNOIKXGNDLX-RDSVHMIISA-M	4-hydroxy-3-methoxy-5-(all-trans-decaprenyl)benzoate 3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4-hydroxy-5-methoxybenzoate 3-decaprenyl-4-hydroxy-5-methoxybenzoate 3-methoxy-4-hydroxy-5-all-trans-decaprenylbenzoate 3-methoxy-4-hydroxy-5-decaprenylbenzoate 4-hydroxy-3-methoxy-5-decaprenylbenzoate all-trans-3-decaprenyl-4-hydroxy-5-methoxybenzoate all-trans-4-hydroxy-3-methoxy-5-decaprenylbenzoate
seed.compound:cpd25896 seedM:cpd25896 WCQCNOIKXGNDLX-RDSVHMIISA-M	3-(3,7,11,15,19,23-decamethyltetracosa-2,6,10,14,18,22-hexaenyl) -4-hydroxy-5-methoxy-benzoic acid 3-decaprenyl-4-hydroxy-5-methoxybenzoate 3-methoxy-4-hydroxy-5-all-trans-decaprenylbenzoate 3-methoxy-4-hydroxy-5-decaprenylbenzoate
bigg.metabolite:3dpdhb_me biggM:3dpdhb_me WCQCNOIKXGNDLX-RDSVHMIISA-M	3-Decaprenyl-4-hydroxy-5-methoxybenzoate
vmhM:3dpdhb_me vmhmetabolite:3dpdhb_me WCQCNOIKXGNDLX-RDSVHMIISA-M	3-Decaprenyl-4-hydroxy-5-methoxybenzoate 3-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl)-4-hydroxy-5-methoxybenzoic acid
hmdb:HMDB0060252 WCQCNOIKXGNDLX-RDSVHMIISA-N	3-Decaprenyl-4-hydroxy-5-methoxybenzoate 3-Decaprenyl-4-hydroxy-5-methoxybenzoic acid 3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4-hydroxy-5-methoxybenzoic acid 4-Hydroxy-3-methoxy-5-decaprenylbenzoate 4-Hydroxy-3-methoxy-5-decaprenylbenzoic acid all-trans-3-Decaprenyl-4-hydroxy-5-methoxybenzoate all-trans-3-Decaprenyl-4-hydroxy-5-methoxybenzoic acid all-trans-4-Hydroxy-3-methoxy-5-decaprenylbenzoate all-trans-4-Hydroxy-3-methoxy-5-decaprenylbenzoic acid
lipidmaps:LMPR02010035 lipidmapsM:LMPR02010035 WCQCNOIKXGNDLX-RDSVHMIISA-N	3-decaprenyl-4-hydroxy-5-methoxybenzoic acid 3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4-hydroxy-5-methoxybenzoic acid
CHEBI:50776 chebi:50776 WCQCNOIKXGNDLX-RDSVHMIISA-N	3-decaprenyl-4-hydroxy-5-methoxybenzoic acid 3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4-hydroxy-5-methoxybenzoic acid 4-hydroxy-3-methoxy-5-decaprenylbenzoic acid all-trans-3-decaprenyl-4-hydroxy-5-methoxybenzoic acid all-trans-4-hydroxy-3-methoxy-5-decaprenylbenzoic acid
metacyc.compound:CPD-9897 metacycM:CPD-9897 WCQCNOIKXGNDLX-RDSVHMIISA-M	3-methoxy-4-hydroxy-5-all-trans-decaprenylbenzoate 3-(3,7,11,15,19,23-decamethyltetracosa-2,6,10,14,18,22-hexaenyl) -4-hydroxy-5-methoxy-benzoic acid 3-decaprenyl-4-hydroxy-5-methoxybenzoate 3-methoxy-4-hydroxy-5-decaprenylbenzoate
hmdb:HMDB60252 biggM:M_3dpdhb_me seedM:M_cpd25896 vmhM:M_3dpdhb_me	secondary/obsolete/fantasy identifier