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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/biotransformer commit 5cdd2628a1a509b3e0ccc599eaab63d664bf031a"
author recetox
date Wed, 13 Jan 2021 11:17:53 +0000
parents 3998017c374b
children
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,SMILES query,SMILES target,InChI,InChIKey,SMILES,Synonyms,PUBCHEM_CID,Molecular formula,Major Isotope Mass,ALogP,Lipinski_Violations,Insecticide_Likeness_Violations,Post_Em_Herbicide_Likeness_Violations,Metabolite ID,cdk:Title,Reaction,Reaction ID,Enzyme(s),Biosystem,Precursor ID,Precursor SMILES,Precursor InChI,Precursor InChIKey,Precursor ALogP,Precursor Major Isotope Mass
0,CC(C)C1=CC=C(C)C=C1O,"Cc1ccc(c(c1)O)C(C)(C)O	
","InChI=1S/C10H14O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h4-6,11-12H,1-3H3",UWRRYLNXMGBJKK-UHFFFAOYSA-N,CC(C)(C1=CC=C(C)C=C1O)O,,,C10H14O2,166.099379688,2.0267999999999997,0,0,0,BTM00001,BTM00001,Hydroxylation of penultimate aliphatic carbon adjacent to aromatic carbon,BTMR1076,"CYP1A2
CYP2C8
CYP2C9
CYP2C19
CYP2D6",HUMAN,,CC(C)C1=CC=C(C)C=C1O,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3",MGSRCZKZVOBKFT-UHFFFAOYSA-N,,150.1044
1,CC(C)C1=CC=C(C)C=C1O,"Cc1ccc(c(c1)O)C(C)(C)O	
","InChI=1S/C10H14O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h4-6,11-12H,1-3H3",UWRRYLNXMGBJKK-UHFFFAOYSA-N,CC(C)(C1=CC=C(C)C=C1O)O,,,C10H14O2,166.099379688,2.0267999999999997,0,0,0,BTM00001,BTM00001,Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring,BTMR1077,"CYP1A2
CYP2C8
CYP2C9
CYP2D6
CYP3A4",HUMAN,,CC(C)C1=CC=C(C)C=C1O,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3",MGSRCZKZVOBKFT-UHFFFAOYSA-N,,150.1044
2,CC(C)C1=CC=C(C)C=C1O,"CC(C)c1cc(c(C)cc1O)O	
","InChI=1S/C10H14O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,11-12H,1-3H3",OQIOHYHRGZNZCW-UHFFFAOYSA-N,CC(C)C1=CC(=C(C)C=C1O)O,"Thymohydroquinone
Thymoquinol
Hydrothymoquinone
2217-60-9
p-Cymene-2,5-diol
1,4-Benzenediol, 2-methyl-5-(1-methylethyl)-
2-Methyl-5-isopropylhydroquinone
Hydroquinone, 5-isopropyl-2-methyl-
NSC 34803
UNII-1C2ICM1R8V
BRN 2084452
1C2ICM1R8V
2-methyl-5-propan-2-ylbenzene-1,4-diol
2-methyl-5-(1-methylethyl)-1,4-benzenediol
2-ISOPROPYL-5-METHYLBENZENE-1,4-DIOL
Thymohydrochinon
Thymohydroquinone (I)
SCHEMBL69082
p-Cymene-2,5-diol (8CI)
CHEMBL4204349
CTK8H6569
DTXSID70176706
WLN: QR DQ B1 EY1&1
NSC34803
1, 2-methyl-5-(1-methylethyl)-
NSC-34803
AKOS006274324
ZINC100292063
MCULE-6916835293
2-isopropyl-5-methyl-benzene-1,4-diol
LS-77299
5-methyl-2-(methylethyl)benzene-1,4-diol
2-methyl-5-(propan-2-yl)benzene-1,4-diol
FT-0700031
ST51045581
IMW",95779.0,C10H14O2,166.099379688,2.198500000000001,0,0,0,BTM00002,BTM00002,p-Hydroxylation of phenol,BTMR1038,"CYP1A2
CYP2A6
CYP2B6
CYP2C8
CYP2C9
CYP2C19
CYP2D6
CYP2E1
CYP3A4",HUMAN,,CC(C)C1=CC=C(C)C=C1O,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3",MGSRCZKZVOBKFT-UHFFFAOYSA-N,,150.1044
3,CC(C)C1=CC=C(C)C=C1O,"CC(C)c1ccc(cc1O)CO	
","InChI=1S/C10H14O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h3-5,7,11-12H,6H2,1-2H3",UNNQYEJIPIBHFS-UHFFFAOYSA-N,CC(C)C1=CC=C(CO)C=C1O,"77311-68-3
CTK2G0272
5-hydroxymethyl-2-isopropylphenol
DTXSID70554040
2-Isopropyl-5-(hydroxymethyl)phenol
5-(Hydroxymethyl)-2-(propan-2-yl)phenol
Benzenemethanol, 3-hydroxy-4-(1-methylethyl)-",14002478.0,C10H14O2,166.099379688,1.3752000000000006,0,0,0,BTM00003,BTM00003,Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring,BTMR1058,"CYP1A2
CYP2A6
CYP2B6
CYP2C8
CYP2C9
CYP2C19
CYP2D6
CYP2E1
CYP3A4",HUMAN,,CC(C)C1=CC=C(C)C=C1O,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3",MGSRCZKZVOBKFT-UHFFFAOYSA-N,,150.1044
4,CC(C)C1=CC=C(C)C=C1O,"CC(C)c1c(cc(C)cc1O)O	
","InChI=1S/C10H14O2/c1-6(2)10-8(11)4-7(3)5-9(10)12/h4-6,11-12H,1-3H3",TUWRZVAMHVWRER-UHFFFAOYSA-N,CC(C)C1=C(C=C(C)C=C1O)O,"SCHEMBL1494319
5-methyl-2-propan-2-ylbenzene-1,3-diol",12310887.0,C10H14O2,166.099379688,2.198500000000001,0,0,0,BTM00004,BTM00004,Hydroxylation of benzene on carbon ortho to electron donating group,BTMR1045,"CYP1A2
CYP2C8
CYP2C9
CYP2C19
CYP2D6
CYP3A4",HUMAN,,CC(C)C1=CC=C(C)C=C1O,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3",MGSRCZKZVOBKFT-UHFFFAOYSA-N,,150.1044
5,CC(C)C1=CC=C(C)C=C1O,"CC(C)c1ccc(C)c(c1O)O	
","InChI=1S/C10H14O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h4-6,11-12H,1-3H3",LYUBXLHGANLIMX-UHFFFAOYSA-N,CC(C)C1=CC=C(C)C(=C1O)O,"Cymopyrocatechol
p-cymene-2,3-diol
490-06-2
3-Isopropyl-6-methylpyrocatechol
NSC 40567
Pyrocatechol, 2-isopropyl-6-methyl-
BRN 2248022
UNII-93XFQ715UL
3-methyl-6-propan-2-ylbenzene-1,2-diol
93XFQ715UL
p-Cymene-2,3-diol (7CI,8CI)
3-isopropyl-6-methylbenzene-1,2-diol
3-Isopropyl-6-Methyl-Benzene-1,2-Diol
NSC40567
SCHEMBL1494556
1,2-Benzenediol, 3-methyl-6-(1-methylethyl)- (9CI)
DTXSID10197652
5722AF
NSC-40567
ZINC96035800
AKOS006275160
MCULE-2488475103
3-methyl-6-propan-2-yl-benzene-1,2-diol
LS-136440
3-methyl-6-(propan-2-yl)benzene-1,2-diol
1,2-Benzenediol, 3-methyl-6-(1-methylethyl)-
A828568",95873.0,C10H14O2,166.099379688,2.198500000000001,0,0,0,BTM00005,BTM00005,Hydroxylation of benzene on carbon ortho to electron donating group,BTMR1045,"CYP1A2
CYP2C8
CYP2C9
CYP2C19
CYP2D6
CYP3A4",HUMAN,,CC(C)C1=CC=C(C)C=C1O,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3",MGSRCZKZVOBKFT-UHFFFAOYSA-N,,150.1044
6,CC(C)C1=CC=C(C)C=C1O,"Cc1ccc(C(C)CO)c(c1)O	
","InChI=1S/C10H14O2/c1-7-3-4-9(8(2)6-11)10(12)5-7/h3-5,8,11-12H,6H2,1-2H3",CLJPRXFHCRIUKW-UHFFFAOYSA-N,C(C(C)C1=CC=C(C)C=C1O)O,"9-Hydroxythymol
61955-76-8
p-cymene-3,8-diol
p-Mentha-1,3,5-triene-3,9-diol",14432748.0,C10H14O2,166.099379688,1.5777000000000003,0,0,0,BTM00006,BTM00006,Hydroxylation of terminal methyl,BTMR1061,"CYP1A2
CYP2A6
CYP2B6
CYP2C8
CYP2C9
CYP2C19
CYP2D6
CYP2E1
CYP3A4",HUMAN,,CC(C)C1=CC=C(C)C=C1O,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3",MGSRCZKZVOBKFT-UHFFFAOYSA-N,,150.1044
7,CC(C)C1=CC=C(C)C=C1O,"C=C(C)c1ccc(C)cc1O	
","InChI=1S/C10H12O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-6,11H,1H2,2-3H3",IHWFPRKZRRGTTI-UHFFFAOYSA-N,CC(=C)C1=CC=C(C)C=C1O,"8,9-Dehydrothymol
5-methyl-2-prop-1-en-2-ylphenol
2-isopropenyl-5-methylphenol
18612-99-2
Phenol, 5-methyl-2-(1-methylethenyl)-
p-Cymen-8-en-3-ol
m-Cresol, 6-isopropenyl-
SCHEMBL686122
2-Isopropenyl-5-methyl-phenol
CTK0E2283
DTXSID60423892
5-Methyl-2-(1-methylethenyl)phenol
5-Methyl-2-(prop-1-en-2-yl)phenol",6429037.0,C10H12O,148.088815004,3.0469000000000004,0,0,0,BTM00007,BTM00007,Terminal desaturation,BTMR1190,"CYP1A2
CYP2A6
CYP2C9
CYP2D6
CYP3A4",HUMAN,,CC(C)C1=CC=C(C)C=C1O,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3",MGSRCZKZVOBKFT-UHFFFAOYSA-N,,150.1044
8,CC(C)C1=CC=C(C)C=C1O,"CC(C)c1ccc(C)c(c1O)O	
","InChI=1S/C10H14O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h4-6,11-12H,1-3H3",LYUBXLHGANLIMX-UHFFFAOYSA-N,CC(C)C1=CC=C(C)C(=C1O)O,"Cymopyrocatechol
p-cymene-2,3-diol
490-06-2
3-Isopropyl-6-methylpyrocatechol
NSC 40567
Pyrocatechol, 2-isopropyl-6-methyl-
BRN 2248022
UNII-93XFQ715UL
3-methyl-6-propan-2-ylbenzene-1,2-diol
93XFQ715UL
p-Cymene-2,3-diol (7CI,8CI)
3-isopropyl-6-methylbenzene-1,2-diol
3-Isopropyl-6-Methyl-Benzene-1,2-Diol
NSC40567
SCHEMBL1494556
1,2-Benzenediol, 3-methyl-6-(1-methylethyl)- (9CI)
DTXSID10197652
5722AF
NSC-40567
ZINC96035800
AKOS006275160
MCULE-2488475103
3-methyl-6-propan-2-yl-benzene-1,2-diol
LS-136440
3-methyl-6-(propan-2-yl)benzene-1,2-diol
1,2-Benzenediol, 3-methyl-6-(1-methylethyl)-
A828568",95873.0,C10H14O2,166.099379688,2.198500000000001,0,0,0,BTM00005,BTM00005,O-Hydroxylation of phenol,BTMR1037,"CYP1A2
CYP2A6
CYP2B6
CYP2C8
CYP2C9
CYP2C19
CYP2D6
CYP2E1
CYP3A4",HUMAN,,CC(C)C1=CC=C(C)C=C1O,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3",MGSRCZKZVOBKFT-UHFFFAOYSA-N,,150.1044
9,CC(C)C1=CC=C(C)C=C1O,"CC(C)C1=C(C=C(C)C2C1O2)O	
","InChI=1S/C10H14O2/c1-5(2)8-7(11)4-6(3)9-10(8)12-9/h4-5,9-11H,1-3H3",DETRTAMOFLJUIH-UHFFFAOYSA-N,CC(C)C=1C2C(C(C)=CC1O)O2,,,C10H14O2,166.099379688,0.9412999999999996,0,0,0,BTM00008,BTM00008,Epoxidation of arene,BTMR1028,"CYP1A2
CYP2B6
CYP2C8
CYP2C9
CYP2C19
CYP2E1
CYP3A4",HUMAN,,CC(C)C1=CC=C(C)C=C1O,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3",MGSRCZKZVOBKFT-UHFFFAOYSA-N,,150.1044
10,CC(C)C1=CC=C(C)C=C1O,"CC(C)c1ccc(cc1O)CO	
","InChI=1S/C10H14O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h3-5,7,11-12H,6H2,1-2H3",UNNQYEJIPIBHFS-UHFFFAOYSA-N,CC(C)C1=CC=C(CO)C=C1O,"77311-68-3
CTK2G0272
5-hydroxymethyl-2-isopropylphenol
DTXSID70554040
2-Isopropyl-5-(hydroxymethyl)phenol
5-(Hydroxymethyl)-2-(propan-2-yl)phenol
Benzenemethanol, 3-hydroxy-4-(1-methylethyl)-",14002478.0,C10H14O2,166.099379688,1.3752000000000006,0,0,0,BTM00003,BTM00003,Allylic hydroxylation,BTMR0071,"CYP1A2
CYP2B6
CYP2C19
CYP2D6
CYP3A4",HUMAN,,CC(C)C1=CC=C(C)C=C1O,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3",MGSRCZKZVOBKFT-UHFFFAOYSA-N,,150.1044
11,CC(C)C1=CC=C(C)C=C1O,"Cc1ccc(c(c1)O)C(C)(C)O	
","InChI=1S/C10H14O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h4-6,11-12H,1-3H3",UWRRYLNXMGBJKK-UHFFFAOYSA-N,CC(C)(C1=CC=C(C)C=C1O)O,,,C10H14O2,166.099379688,2.0267999999999997,0,0,0,BTM00001,BTM00001,Allylic hydroxylation,BTMR0071,"CYP1A2
CYP2B6
CYP2C19
CYP2D6
CYP3A4",HUMAN,,CC(C)C1=CC=C(C)C=C1O,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3",MGSRCZKZVOBKFT-UHFFFAOYSA-N,,150.1044
12,CC(C)C1=CC=C(C)C=C1O,"Cc1ccc(c(c1)O)C(C)(C)O	
","InChI=1S/C10H14O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h4-6,11-12H,1-3H3",UWRRYLNXMGBJKK-UHFFFAOYSA-N,CC(C)(C1=CC=C(C)C=C1O)O,,,C10H14O2,166.099379688,2.0267999999999997,0,0,0,BTM00001,BTM00001,Hydroxylation of penultimate aliphatic tertiary carbon,BTMR1075,"CYP2A6
CYP2B6
CYP2C8
CYP2C9
CYP2D6
CYP3A4",HUMAN,,CC(C)C1=CC=C(C)C=C1O,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3",MGSRCZKZVOBKFT-UHFFFAOYSA-N,,150.1044
13,CC(C)C1=CC=C(C)C=C1O,"CC(C)c1ccc(C)cc1OC1C(C(C(C(C(=O)O)O1)O)O)O	
","InChI=1S/C16H22O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4-7,11-14,16-19H,1-3H3,(H,20,21)",ADQJSAVCKZSGMK-UHFFFAOYSA-N,CC(C)C1=CC=C(C)C=C1OC2OC(C(O)C(O)C2O)C(O)=O,"NSC404789
NSC-404789
3,5-trihydroxy-6-(2-isopropyl-5-methyl-phenoxy)tetrahydro-2H-pyran-2-carboxylic acid",346530.0,C16H22O7,326.13655304400004,0.6636999999999996,0,1,1,BTM00009,BTM00009,Aromatic OH-glucuronidation,BTMR0166,Bacterial UDP-glucuronosyltransferase,GUTMICRO,,CC(C)C1=CC=C(C)C=C1O,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3",MGSRCZKZVOBKFT-UHFFFAOYSA-N,,150.1044
14,CC(C)C1=CC=C(C)C=C1O,"CC(C)c1ccc(C)cc1OC1C(C(C(C(C(=O)O)O1)O)O)O	
","InChI=1S/C16H22O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4-7,11-14,16-19H,1-3H3,(H,20,21)",ADQJSAVCKZSGMK-UHFFFAOYSA-N,CC(C)C1=CC=C(C)C=C1OC2OC(C(O)C(O)C2O)C(O)=O,"NSC404789
NSC-404789
3,5-trihydroxy-6-(2-isopropyl-5-methyl-phenoxy)tetrahydro-2H-pyran-2-carboxylic acid",346530.0,C16H22O7,326.13655304400004,0.6636999999999996,0,1,1,BTM00009,BTM00009,3-OH-Glucuronidation of a phenolic compound,BTMR1231,Bacterial UDP-glucuronosyltransferase,GUTMICRO,,CC(C)C1=CC=C(C)C=C1O,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3",MGSRCZKZVOBKFT-UHFFFAOYSA-N,,150.1044
15,CC(C)C1=CC=C(C)C=C1O,"CC(C)c1ccc(C)cc1OS(=O)(=O)O	
","InChI=1S/C10H14O4S/c1-7(2)9-5-4-8(3)6-10(9)14-15(11,12)13/h4-7H,1-3H3,(H,11,12,13)",NODSEPOUFZPJEQ-UHFFFAOYSA-N,CC(C)C1=CC=C(C)C=C1OS(O)(=O)=O,"thymol sulfate
Thymol sulphate
Thymol sulfuric acid
Thymol sulphuric acid
SCHEMBL235717
CHEBI:82911
5-methyl-2-(propan-2-yl)phenyl hydrogen sulfate
Q27156452",12456386.0,C10H14O4S,230.061279928,2.0731,0,0,0,BTM00010,BTM00010,3-OH-Sulfonation of phenolic compound,BTMR0196,SULFOTRANSFERASE,GUTMICRO,,CC(C)C1=CC=C(C)C=C1O,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3",MGSRCZKZVOBKFT-UHFFFAOYSA-N,,150.1044
16,CC(C)C1=CC=C(C)C=C1O,"CC(C)c1ccc(C)cc1OC1C(C(C(C(C(=O)O)O1)O)O)O	
","InChI=1S/C16H22O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4-7,11-14,16-19H,1-3H3,(H,20,21)",ADQJSAVCKZSGMK-UHFFFAOYSA-N,CC(C)C1=CC=C(C)C=C1OC2OC(C(O)C(O)C2O)C(O)=O,"NSC404789
NSC-404789
3,5-trihydroxy-6-(2-isopropyl-5-methyl-phenoxy)tetrahydro-2H-pyran-2-carboxylic acid",346530.0,C16H22O7,326.13655304400004,0.6636999999999996,0,1,1,BTM00009,BTM00009,Aromatic OH-glucuronidation,BTMR0166,EC 2.4.1.17,HUMAN,,CC(C)C1=CC=C(C)C=C1O,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3",MGSRCZKZVOBKFT-UHFFFAOYSA-N,,150.1044
17,CC(C)C1=CC=C(C)C=C1O,"CC(C)c1ccc(C)cc1OC1C(C(C(C(C(=O)O)O1)O)O)O	
","InChI=1S/C16H22O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4-7,11-14,16-19H,1-3H3,(H,20,21)",ADQJSAVCKZSGMK-UHFFFAOYSA-N,CC(C)C1=CC=C(C)C=C1OC2OC(C(O)C(O)C2O)C(O)=O,"NSC404789
NSC-404789
3,5-trihydroxy-6-(2-isopropyl-5-methyl-phenoxy)tetrahydro-2H-pyran-2-carboxylic acid",346530.0,C16H22O7,326.13655304400004,0.6636999999999996,0,1,1,BTM00009,BTM00009,3-OH-Glucuronidation of a phenolic compound,BTMR1231,EC 2.4.1.17,HUMAN,,CC(C)C1=CC=C(C)C=C1O,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3",MGSRCZKZVOBKFT-UHFFFAOYSA-N,,150.1044
18,CC(C)C1=CC=C(C)C=C1O,"CC(C)c1ccc(C)cc1OS(=O)(=O)O	
","InChI=1S/C10H14O4S/c1-7(2)9-5-4-8(3)6-10(9)14-15(11,12)13/h4-7H,1-3H3,(H,11,12,13)",NODSEPOUFZPJEQ-UHFFFAOYSA-N,CC(C)C1=CC=C(C)C=C1OS(O)(=O)=O,"thymol sulfate
Thymol sulphate
Thymol sulfuric acid
Thymol sulphuric acid
SCHEMBL235717
CHEBI:82911
5-methyl-2-(propan-2-yl)phenyl hydrogen sulfate
Q27156452",12456386.0,C10H14O4S,230.061279928,2.0731,0,0,0,BTM00010,BTM00010,3-OH-Sulfonation of phenolic compound,BTMR0196,EC 2.8.2.1,HUMAN,,CC(C)C1=CC=C(C)C=C1O,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3",MGSRCZKZVOBKFT-UHFFFAOYSA-N,,150.1044