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

PropertiesImage
MNX_IDMNXM9952 Image of MNXM9952
referencechebi:84450
formulaC42H61O4
global charge-1
mol weight629.946
InChIKeyLIEYLSGXGOXYTD-CTBYCIIYSA-M
InChIInChI=1S/C42H62O4/c1-31(2)15-9-16-32(3)17-10-18-33(4)19-11-20-34(5)21-12-22-35(6)23-13-24-36(7)25-14-26-37(8)27-28-38-29-39(42(45)46)30-40(43)41(38)44/h15,17,19,21,23,25,27,29-30,43-44H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,45,46)/p-1/b32-17+,33-19+,34-21+,35-23+,36-25+,37-27+
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/CC1=CC(C(=O)[O-])=CC(O)=C1O
MNX internals
InChI (mnx)InChI=1/C42H62O4/c1-31(2)15-9-16-32(3)17-10-18-33(4)19-11-20-34(5)21-12-22-35(6)23-13-24-36(7)25-14-26-37(8)27-28-38-29-39(42(45)46)30-40(43)41(38)44/h15,17,19,21,23,25,27,29-30,43-44H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,45,46)/b32-17+,33-19+,34-21+,35-23+,36-25+,37-27+ Image of MNXM9952
SMILES (mnx)[CH3:1][C:31]([CH3:2])=[CH:15][CH2:9][CH2:16]/[C:32]([CH3:3])=[CH:17]/[CH2:10][CH2:18]/[C:33]([CH3:4])=[CH:19]/[CH2:11][CH2:20]/[C:34]([CH3:5])=[CH:21]/[CH2:12][CH2:22]/[C:35]([CH3:6])=[CH:23]/[CH2:13][CH2:24]/[C:36]([CH3:7])=[CH:25]/[CH2:14][CH2:26]/[C:37]([CH3:8])=[CH:27]/[CH2:28][C:38]1=[CH:29][C:39]([C:42](=[O:45])[OH:46])=[CH:30][C:40]([OH:43])=[C:41]1[OH:44]
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:84450
chebi:84450
LIEYLSGXGOXYTD-CTBYCIIYSA-M 		3,4-dihydroxy-5-(all-trans-heptaprenyl)benzoate
3,4-dihydroxy-5-all-trans-heptaprenylbenzoate
3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-4,5-dihydroxybenzoate
3-all-trans-hexaprenyl-4,5-dihydroxybenzoate
hmdb:HMDB0304099
LIEYLSGXGOXYTD-CTBYCIIYSA-M 		3,4-dihydroxy-5-all-trans-heptaprenylbenzoate
3,4-Dihydroxy-5-all-trans-heptaprenylbenzoic acid
3-all-trans-Hexaprenyl-4,5-dihydroxybenzoate
3-all-trans-Hexaprenyl-4,5-dihydroxybenzoic acid
5-carboxy-3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-2-hydroxybenzen-1-olate
5-carboxy-3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-2-hydroxybenzenolate

metacyc.compound:CPD-9903
metacycM:CPD-9903
seed.compound:cpd25899
seedM:cpd25899
LIEYLSGXGOXYTD-CTBYCIIYSA-M 		3,4-dihydroxy-5-all-trans-heptaprenylbenzoate
3-(3,7,11,15,19,23-heptamethyltetracosa-2,6,10,14,18,22-hexaenyl) -4,5-dihydroxy-benzoic acid
3-heptaprenyl-4,5-dihydroxybenzoate

CHEBI:84446
chebi:84446
LIEYLSGXGOXYTD-CTBYCIIYSA-N 		3,4-dihydroxy-5-all-trans-heptaprenylbenzoic acid
3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-4,5-dihydroxybenzoic acid

seedM:M_cpd25899 		secondary/obsolete/fantasy identifier