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3,4-dihydroxy-5-(all-trans-octaprenyl)benzoate

PropertiesImage
MNX_IDMNXM9953 Image of MNXM9953
referencechebi:84452
formulaC47H69O4
global charge-1
mol weight698.065
InChIKeyZTGCMYPRIIAXFD-LHSBZCSKSA-M
InChIInChI=1S/C47H70O4/c1-35(2)17-10-18-36(3)19-11-20-37(4)21-12-22-38(5)23-13-24-39(6)25-14-26-40(7)27-15-28-41(8)29-16-30-42(9)31-32-43-33-44(47(50)51)34-45(48)46(43)49/h17,19,21,23,25,27,29,31,33-34,48-49H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,50,51)/p-1/b36-19+,37-21+,38-23+,39-25+,40-27+,41-29+,42-31+
SMILESCC(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=CC(C(=O)[O-])=CC(O)=C1O
MNX internals
InChI (mnx)InChI=1/C47H70O4/c1-35(2)17-10-18-36(3)19-11-20-37(4)21-12-22-38(5)23-13-24-39(6)25-14-26-40(7)27-15-28-41(8)29-16-30-42(9)31-32-43-33-44(47(50)51)34-45(48)46(43)49/h17,19,21,23,25,27,29,31,33-34,48-49H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,50,51)/b36-19+,37-21+,38-23+,39-25+,40-27+,41-29+,42-31+ Image of MNXM9953
SMILES (mnx)[CH3:1][C:35]([CH3:2])=[CH:17][CH2:10][CH2:18]/[C:36]([CH3:3])=[CH:19]/[CH2:11][CH2:20]/[C:37]([CH3:4])=[CH:21]/[CH2:12][CH2:22]/[C:38]([CH3:5])=[CH:23]/[CH2:13][CH2:24]/[C:39]([CH3:6])=[CH:25]/[CH2:14][CH2:26]/[C:40]([CH3:7])=[CH:27]/[CH2:15][CH2:28]/[C:41]([CH3:8])=[CH:29]/[CH2:16][CH2:30]/[C:42]([CH3:9])=[CH:31]/[CH2:32][C:43]1=[CH:33][C:44]([C:47](=[O:50])[OH:51])=[CH:34][C:45]([OH:48])=[C:46]1[OH:49]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:84452
chebi:84452
ZTGCMYPRIIAXFD-LHSBZCSKSA-M 		3,4-dihydroxy-5-(all-trans-octaprenyl)benzoate
3,4-dihydroxy-5-[(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]benzoate
3,4-dihydroxy-5-all-trans-octaprenylbenzoate
3-all-trans-octaprenyl-4,5-dihydroxybenzoate
hmdb:HMDB0304102
ZTGCMYPRIIAXFD-LHSBZCSKSA-M 		3,4-dihydroxy-5-all-trans-octaprenylbenzoate
3,4-Dihydroxy-5-all-trans-octaprenylbenzoic acid
3-all-trans-Octaprenyl-4,5-dihydroxybenzoate
3-all-trans-Octaprenyl-4,5-dihydroxybenzoic acid
5-carboxy-2-hydroxy-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]benzen-1-olate
5-carboxy-2-hydroxy-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]benzenolate

metacyc.compound:CPD-9894
metacycM:CPD-9894
seed.compound:cpd25893
seedM:cpd25893
ZTGCMYPRIIAXFD-LHSBZCSKSA-M 		3,4-dihydroxy-5-all-trans-octaprenylbenzoate
3-(3,7,11,15,19,23-octamethyltetracosa-2,6,10,14,18,22-hexaenyl) -4,5-dihydroxy-benzoic acid
3-octaprenyl-4,5-dihydroxybenzoate

CHEBI:84451
chebi:84451
ZTGCMYPRIIAXFD-LHSBZCSKSA-N 		3,4-dihydroxy-5-all-trans-octaprenylbenzoic acid
3,4-dihydroxy-5-[(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]benzoic acid

seedM:M_cpd25893 		secondary/obsolete/fantasy identifier