BT00001
  CDK     11252215302D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.8978   -2.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998   -2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -2.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983   -2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983   -2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983   -0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983   -0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0983    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972    0.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972   -2.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9474   -1.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962   -3.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4470   -4.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -4.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  9 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21  7  1  0  0  0  0
M  END
> <InChI>
InChI=1S/C17H26O4/c1-16(2,3)11-9-10(7-8-12(18)19)14(20)13(15(11)21)17(4,5)6/h9,20-21H,7-8H2,1-6H3,(H,18,19)

> <Synonyms>
3,5-bis(1,1-dimethylethyl)-4-hydroxyl-hydroxylbenzenepropanoic acid

> <Major_Isotope_Mass>
294.1831

> <InChIKey>
InChIKey=XZQMRNGQGJIZJG-UHFFFAOYSA-N

> <ALogP>
4.1914

> <Molecular_formula>
C17H26O4

> <PUBCHEM_CID>
129823955

> <Biosystem>
Environmental microbial

> <Reaction>
EAWAG_RULE_BT0011

> <Reaction_ID>
BTMR0655

> <Metabolite_ID>
BT00001

> <Enzyme(s)>
Unspecified environmental bacterial enzyme

> <Precursor_ID>
3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid

> <Precursor_InChI>
InChI=1S/C17H26O3/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6/h9-10,20H,7-8H2,1-6H3,(H,18,19)

> <Precursor_InChIKey>
InChIKey=WPMYUUITDBHVQZ-UHFFFAOYSA-N

> <Precursor_ALogP>
4.4588

$$$$
BT00002
  CDK     04122219522D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.9743    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    1.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    2.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238    0.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  0  0  0  0
M  END
> <InChI>
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)

> <Synonyms>
hydron;acetate
Solventvellow146
(-)-bornyl ferulate
Ferric vibriobactin receptor
frizzled-1 protein, vertebrate
Guanylate cyclase activating protein
109945-04-2
2-Mercapto-5-chlor-benzoxazol-7-sulfonsure, Kaliumsalz
120416-14-0
147416-04-4

> <Major_Isotope_Mass>
60.02112

> <InChIKey>
InChIKey=QTBSBXVTEAMEQO-UHFFFAOYSA-N

> <ALogP>
-0.2299

> <Molecular_formula>
C2H4O2

> <PUBCHEM_CID>
21980959

> <Biosystem>
Environmental microbial

> <Reaction>
EAWAG_RULE_BT0337_PATTERN1

> <Reaction_ID>
BTMR0899

> <Metabolite_ID>
BT00002

> <Enzyme(s)>
Unspecified environmental bacterial enzyme

> <Precursor_ID>
3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid

> <Precursor_InChI>
InChI=1S/C17H26O3/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6/h9-10,20H,7-8H2,1-6H3,(H,18,19)

> <Precursor_InChIKey>
InChIKey=WPMYUUITDBHVQZ-UHFFFAOYSA-N

> <Precursor_ALogP>
4.4588

$$$$
BT00003
  CDK     09142218412D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -3.8981    0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3491    0.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    2.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  7 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
> <InChI>
InChI=1S/C15H22O3/c1-14(2,3)10-7-9(13(17)18)8-11(12(10)16)15(4,5)6/h7-8,16H,1-6H3,(H,17,18)

> <Synonyms>
3,5-Di-tert-butyl-4-hydroxybenzoic acid
1421-49-4
Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-
3,5-ditert-butyl-4-hydroxybenzoic acid
UNII-9F0I7YAG34
3,5-DI-T-BUTYL-4-HYDROXYBENZOIC ACID
Benzoic acid, 3,5-di-tert-butyl-4-hydroxy-
9F0I7YAG34
MFCD00008827
3,5-di(tert-butyl)-4-hydroxybenzoic acid

> <Major_Isotope_Mass>
250.1568

> <InChIKey>
InChIKey=YEXOWHQZWLCHHD-UHFFFAOYSA-N

> <ALogP>
3.9678

> <Molecular_formula>
C15H22O3

> <PUBCHEM_CID>
15007

> <Biosystem>
Environmental microbial

> <Reaction>
EAWAG_RULE_BT0337_PATTERN1

> <Reaction_ID>
BTMR0899

> <Metabolite_ID>
BT00003

> <Enzyme(s)>
Unspecified environmental bacterial enzyme

> <Precursor_ID>
3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid

> <Precursor_InChI>
InChI=1S/C17H26O3/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6/h9-10,20H,7-8H2,1-6H3,(H,18,19)

> <Precursor_InChIKey>
InChIKey=WPMYUUITDBHVQZ-UHFFFAOYSA-N

> <Precursor_ALogP>
4.4588

$$$$
BT00004
  CDK     11252215302D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.8978   -2.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998   -2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -2.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983   -2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983   -2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983   -0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983   -0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0983    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972    0.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972   -2.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9474   -1.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962   -3.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4470   -4.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  9 16  2  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <InChI>
InChI=1S/C17H26O3/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6/h9-10,12H,7-8H2,1-6H3,(H,18,19)

> <Synonyms>
SCHEMBL10593114

> <Major_Isotope_Mass>
278.1881

> <InChIKey>
InChIKey=UYRNCJUXTAZIKX-UHFFFAOYSA-N

> <ALogP>
3.4995

> <Molecular_formula>
C17H26O3

> <PUBCHEM_CID>
20455730

> <Biosystem>
Environmental microbial

> <Reaction>
epimerization of enol to keto

> <Reaction_ID>
BTMR13701

> <Metabolite_ID>
BT00004

> <Enzyme(s)>
Unspecified environmental bacterial enzyme

> <Precursor_ID>
3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid

> <Precursor_InChI>
InChI=1S/C17H26O3/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6/h9-10,20H,7-8H2,1-6H3,(H,18,19)

> <Precursor_InChIKey>
InChIKey=WPMYUUITDBHVQZ-UHFFFAOYSA-N

> <Precursor_ALogP>
4.4588

$$$$