MiMeDB: Showing metabocard for Estrone (MMDBc0047903)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-23 23:10:07 UTC

Update Date

2022-09-01 02:00:50 UTC

Metabolite ID

MMDBc0047903

Metabolite Identification

Common Name

Estrone

Description

Estrone is a major mammalian estrogen. The conversion of the natural C19 steroids, testosterone and androstenedione into estrone is dependent on a complex key reaction catalyzed by the cytochrome P450 aromatase (EC 1.14.14.1, unspecific monooxygenase), which is expressed in many tissues of the adult human (e.g. ovary, fat tissue), but not in the liver. The ovaries after menopause continue to produce androstenedione and testosterone in significant amounts and these androgens are converted in fat, muscle, and skin into estrone. When women between the ages of 45 and 64 years have prophylactic oophorectomy (when hysterectomy is performed for benign disease to prevent the development of ovarian cancer), evidence suggests that oophorectomy increases the subsequent risk of coronary heart disease (CHD) and osteoporosis. Whereas 14,000 women die of ovarian cancer every year nearly 490,000 women die of heart disease and 48,000 women die within 1 year after hip fracture. Therefore, the decision to perform prophylactic oophorectomy should be approached with great caution for the majority of women who are at low risk of developing ovarian cancer. Steroid sulfatase (EC 3.1.6.2, STS) hydrolyzes steroid sulfates, such as estrone sulfate to estrone which can be converted to steroids with potent estrogenic properties, that is, estradiol; STS activity is much higher in breast tumors and high levels of STS mRNA expression in tumors are associated with a poor prognosis. The biological roles of estrogens in tumorigenesis are certainly different between the endometrium and breast, although both are considered "estrogen-dependent tissues". 17beta-hydroxysteroid dehydrogenases (EC 1.1.1.62, 17-HSDs) are enzymes involved in the formation of active sex steroids. estrone is interconverted by two enzymes 17-HSD types. Type 1 converts estrone to estradiol and Type 2 catalyzes the reverse reaction. (PMID: 17653961 , 17513923 , 17470679 , 17464097 ).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0000145
     RDKit          3D
Estrone
 42 45  0  0  0  0  0  0  0  0999 V2000
   -2.4507   -0.5081    1.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688   -0.7693    0.2945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4724   -1.9846    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372   -1.8188   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4582   -0.4674   -0.5702 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9112   -0.2898   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331   -1.3689   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032   -1.3188   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531   -0.1422    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0359   -0.0339    0.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8263    0.9413    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623    0.8859    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194    2.0889    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899    1.9703   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464    0.6585    0.0993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7086    0.4491   -0.4120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7368    1.4652   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0294    0.6604   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6284   -0.7660   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -1.7118   -0.6255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048   -0.5144    2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253   -1.4059    2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976    0.3544    1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683   -2.6410    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981   -2.5892   -0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267   -2.5095   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129   -2.2068    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109   -0.2918   -1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3511   -2.3230   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435   -2.1691   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3381   -0.2918    1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2439    1.8818    0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140    2.1096    1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419    3.0224    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    2.0060   -1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246    2.8274    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    0.5735    1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998    0.2039   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    2.2630   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170    1.9745    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3575    0.8387   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7938    0.9471    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 16  2  1  0
 19  2  1  0
 15  5  1  0
 12  6  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  6
  7 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  1
 16 38  1  6
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
M  END


  Mrv1652310301918522D          

 23 26  0  0  0  0            999 V2000
10001.446810001.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1679 9998.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0195 9998.9603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.731110000.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.4468 9998.9603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.0192 9999.7809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.0192 9998.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7337 9998.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7337 9999.3684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.732510001.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.018010000.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5939 9999.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8795 9999.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8795 9998.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5939 9998.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3084 9998.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3084 9999.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.231610000.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.447010000.6136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.4470 9999.7886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.2316 9999.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.716510000.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.486510001.6532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  1  0  0  0  0
  6  3  1  6  0  0  0
  9  4  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14  2  1  0  0  0  0
  6 17  1  0  0  0  0
 16  7  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20  5  1  6  0  0  0
  9 20  1  0  0  0  0
 10 19  1  0  0  0  0
 19  1  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047903

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1

> <INCHI_KEY>
DNXHEGUUPJUMQT-CBZIJGRNSA-N

> <FORMULA>
C18H22O2

> <MOLECULAR_WEIGHT>
270.3661

> <EXACT_MASS>
270.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
31.24404121393373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
4.309029034000001

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.957534565528498

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.32695754200012

> <JCHEM_PKA_STRONGEST_BASIC>
-5.448299376893847

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
79.0824

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0000145
     RDKit          3D
Estrone
 42 45  0  0  0  0  0  0  0  0999 V2000
   -2.4507   -0.5081    1.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688   -0.7693    0.2945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4724   -1.9846    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372   -1.8188   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4582   -0.4674   -0.5702 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9112   -0.2898   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331   -1.3689   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032   -1.3188   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531   -0.1422    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0359   -0.0339    0.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8263    0.9413    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623    0.8859    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194    2.0889    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899    1.9703   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464    0.6585    0.0993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7086    0.4491   -0.4120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7368    1.4652   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0294    0.6604   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6284   -0.7660   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -1.7118   -0.6255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048   -0.5144    2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253   -1.4059    2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976    0.3544    1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683   -2.6410    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981   -2.5892   -0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267   -2.5095   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129   -2.2068    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109   -0.2918   -1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3511   -2.3230   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435   -2.1691   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3381   -0.2918    1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2439    1.8818    0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140    2.1096    1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419    3.0224    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    2.0060   -1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246    2.8274    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    0.5735    1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998    0.2039   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    2.2630   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170    1.9745    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3575    0.8387   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7938    0.9471    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 16  2  1  0
 19  2  1  0
 15  5  1  0
 12  6  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  6
  7 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  1
 16 38  1  6
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
M  END

HEADER    PROTEIN                                 30-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-OCT-19         0                                  
HETATM    1  C   UNK     0    8669.3678669.359   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8661.3808663.167   0.000  0.00  0.00           O+0
HETATM    3  H   UNK     0    8666.7038664.726   0.000  0.00  0.00           H+0
HETATM    4  H   UNK     0    8668.0318667.029   0.000  0.00  0.00           H+0
HETATM    5  H   UNK     0    8669.3678664.726   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0    8666.7038666.258   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8666.7038663.178   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8668.0368663.947   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8668.0368665.488   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8668.0348668.582   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8666.7008667.812   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8664.0428666.256   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8662.7088665.486   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8662.7088663.946   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8664.0428663.176   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8665.3768663.946   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8665.3768665.486   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8670.8328668.288   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8669.3688667.812   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8669.3688666.272   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8670.8328665.796   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8671.7378667.042   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8671.3088669.753   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   14                                                            
CONECT    3    6                                                            
CONECT    4    9                                                            
CONECT    5   20                                                            
CONECT    6    9   11    3   17                                             
CONECT    7    8   16                                                       
CONECT    8    7    9                                                       
CONECT    9    6    8    4   20                                             
CONECT   10   11   19                                                       
CONECT   11   10    6                                                       
CONECT   12   13   17                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15    2                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17    7                                                  
CONECT   17   16   12    6                                                  
CONECT   18   19   22   23                                                  
CONECT   19   18   20   10    1                                             
CONECT   20   19   21    5    9                                             
CONECT   21   20   22                                                       
CONECT   22   18   21                                                       
CONECT   23   18                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

COMPND    HMDB0000145
HETATM    1  C1  UNL     1      -2.451  -0.508   1.787  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.269  -0.769   0.294  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.472  -1.985   0.055  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.037  -1.819  -0.232  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.458  -0.467  -0.570  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.911  -0.290  -0.313  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.733  -1.369  -0.557  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.103  -1.319  -0.353  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.653  -0.142   0.110  1.00  0.00           C  
HETATM   10  O1  UNL     1       6.036  -0.034   0.335  1.00  0.00           O  
HETATM   11  C10 UNL     1       3.826   0.941   0.355  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.462   0.886   0.150  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.619   2.089   0.432  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.290   1.970  -0.322  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.346   0.659   0.099  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.709   0.449  -0.412  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.737   1.465  -0.154  1.00  0.00           C  
HETATM   18  C17 UNL     1      -4.029   0.660  -0.368  1.00  0.00           C  
HETATM   19  C18 UNL     1      -3.628  -0.766  -0.290  1.00  0.00           C  
HETATM   20  O2  UNL     1      -4.264  -1.712  -0.626  1.00  0.00           O  
HETATM   21  H1  UNL     1      -1.505  -0.514   2.337  1.00  0.00           H  
HETATM   22  H2  UNL     1      -3.025  -1.406   2.163  1.00  0.00           H  
HETATM   23  H3  UNL     1      -3.098   0.354   1.982  1.00  0.00           H  
HETATM   24  H4  UNL     1      -1.568  -2.641   0.973  1.00  0.00           H  
HETATM   25  H5  UNL     1      -1.998  -2.589  -0.744  1.00  0.00           H  
HETATM   26  H6  UNL     1       0.227  -2.509  -1.089  1.00  0.00           H  
HETATM   27  H7  UNL     1       0.613  -2.207   0.610  1.00  0.00           H  
HETATM   28  H8  UNL     1       0.311  -0.292  -1.660  1.00  0.00           H  
HETATM   29  H9  UNL     1       2.351  -2.323  -0.924  1.00  0.00           H  
HETATM   30  H10 UNL     1       4.744  -2.169  -0.547  1.00  0.00           H  
HETATM   31  H11 UNL     1       6.338  -0.292   1.285  1.00  0.00           H  
HETATM   32  H12 UNL     1       4.244   1.882   0.723  1.00  0.00           H  
HETATM   33  H13 UNL     1       1.414   2.110   1.516  1.00  0.00           H  
HETATM   34  H14 UNL     1       2.142   3.022   0.166  1.00  0.00           H  
HETATM   35  H15 UNL     1       0.446   2.006  -1.401  1.00  0.00           H  
HETATM   36  H16 UNL     1      -0.325   2.827   0.018  1.00  0.00           H  
HETATM   37  H17 UNL     1      -0.227   0.574   1.179  1.00  0.00           H  
HETATM   38  H18 UNL     1      -1.700   0.204  -1.496  1.00  0.00           H  
HETATM   39  H19 UNL     1      -2.665   2.263  -0.946  1.00  0.00           H  
HETATM   40  H20 UNL     1      -2.717   1.975   0.804  1.00  0.00           H  
HETATM   41  H21 UNL     1      -4.358   0.839  -1.429  1.00  0.00           H  
HETATM   42  H22 UNL     1      -4.794   0.947   0.364  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   16   19
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   15   28
CONECT    6    7    7   12
CONECT    7    8   29
CONECT    8    9    9   30
CONECT    9   10   11
CONECT   10   31
CONECT   11   12   12   32
CONECT   12   13
CONECT   13   14   33   34
CONECT   14   15   35   36
CONECT   15   16   37
CONECT   16   17   38
CONECT   17   18   39   40
CONECT   18   19   41   42
CONECT   19   20   20
END

HMDB0000145
     RDKit          3D
Estrone
 42 45  0  0  0  0  0  0  0  0999 V2000
   -2.4507   -0.5081    1.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688   -0.7693    0.2945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4724   -1.9846    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372   -1.8188   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4582   -0.4674   -0.5702 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9112   -0.2898   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331   -1.3689   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032   -1.3188   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531   -0.1422    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0359   -0.0339    0.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8263    0.9413    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623    0.8859    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194    2.0889    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899    1.9703   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464    0.6585    0.0993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7086    0.4491   -0.4120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7368    1.4652   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0294    0.6604   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6284   -0.7660   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -1.7118   -0.6255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048   -0.5144    2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253   -1.4059    2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976    0.3544    1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683   -2.6410    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981   -2.5892   -0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267   -2.5095   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129   -2.2068    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109   -0.2918   -1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3511   -2.3230   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435   -2.1691   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3381   -0.2918    1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2439    1.8818    0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140    2.1096    1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419    3.0224    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    2.0060   -1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246    2.8274    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    0.5735    1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998    0.2039   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    2.2630   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170    1.9745    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3575    0.8387   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7938    0.9471    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 16  2  1  0
 19  2  1  0
 15  5  1  0
 12  6  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  6
  7 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  1
 16 38  1  6
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
M  END

Synonyms

Value	Source
3-Hydroxy-1,3,5(10)-estratrien-17-one	ChEBI
Follicular hormone	ChEBI
Folliculin	ChEBI
Oestrone	ChEBI
(+)-Estrone	HMDB
1,3,5(10)-Estratrien-3-ol-17-one	HMDB
3-Hydroxy-17-keto-estra-1,3,5-triene	HMDB
3-Hydroxyestra-1,3,5(10)-trien-17-one	HMDB
3-Hydroxyestra-1,3,5(10)-triene-17-one	HMDB
3-Hydroxyoestra-1,3,5(10)-trien-17-one	HMDB
D1,3,5(10)-Estratrien-3-ol-17-one	HMDB
Estrone, (+-)-isomer	HMDB
Hyrex brand OF estrone	HMDB
Estrone, (9 beta)-isomer	HMDB
Estrovarin	HMDB
Kestrone	HMDB
Wehgen	HMDB
Estrone, (8 alpha)-isomer	HMDB
Hauck brand OF estrone	HMDB
Unigen	HMDB
Vortech brand OF estrone	HMDB

Molecular Formula

C₁₈H₂₂O₂

Average Mass

270.3661

Monoisotopic Mass

270.161979948

IUPAC Name

(1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one

Traditional Name

(1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one

CAS Registry Number

53-16-7

SMILES

[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3

InChI Identifier

InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1

InChI Key

DNXHEGUUPJUMQT-CBZIJGRNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Estrane steroids

Direct Parent

Estrogens and derivatives

Alternative Parents

Substituents

Estrogen-skeleton
3-hydroxysteroid
Hydroxysteroid
17-oxosteroid
Oxosteroid
Phenanthrene
Tetralin
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Ketone
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

17-oxo steroid (CHEBI:17263 )
3-hydroxy steroid (CHEBI:17263 )
estrane (C00468 )
C18 steroids (estrogens) and derivatives (C00468 )
Estrane and derivatives (C00468 )
Estrogens (C00468 )
C18 steroids (estrogens) and derivatives (LMST02010004 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0039 g/L	ALOGPS
logP	4.03	ALOGPS
logP	4.31	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	10.33	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	79.08 m³·mol⁻¹	ChemAxon
Polarizability	31.24 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-05ox-3951000000-8bc438f505b3cf49b21f	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (1 MEOX; 1 TMS)	splash10-003u-4942000000-a72ea34d85d9d524c247	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (1 MEOX; 1 TMS)	splash10-0019-8931000000-aad9803af812c7c40f53	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-2940000000-2d417e7ecb4a8b87b817	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-0980000000-5b293db89a0f2efeb784	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-05ox-3951000000-8bc438f505b3cf49b21f	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-003u-4942000000-a72ea34d85d9d524c247	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0019-8931000000-aad9803af812c7c40f53	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0adl-1970000000-871531490fb22b8fe12f	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-009t-1093000000-a8d755d13e3b819514c8	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-00di-0190000000-071e67516e11357ff64e	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0a4j-4910000000-20e059a7c508ba492af3	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-067i-9700000000-9ff5214f08822f238fa9	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positive	splash10-00di-2940000000-3b9744c27d6a3d2eff6e	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0ukc-2690000000-7afb48e267c7b334213b	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-014i-0690000000-a76244de959b06ec896e	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0a59-0910000000-4a1bc1cbc90c3e5281e6	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0a59-0900000000-0830d4ad43804976f508	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0udi-0390000000-41440e74b3f0b5f365d7	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0udi-0390000000-fdc0255246e3a9013d0a	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0a59-2910000000-fc5173d435c3c7fc603c	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00di-0390000000-25cecb1c4785e7bffd56	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0pb9-0930000000-d947dbed0baa600d21a1	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0190000000-38b40bed2e5c895d292f	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0pc0-0920000000-391eea72f6dda0eaa3c2	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-0159-0900000000-350b322964f2315bf505	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-014i-0690000000-277d92852a8f35c82f11	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0910000000-db57c4d24dab84acfe27	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-014i-0900000000-61f2965f743c194d4628	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0190000000-64cf013a5b0ad5e8bf56	2017-07-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00fr-0590000000-40418c285df2157226dc	2017-07-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fb9-6980000000-724c68b368fbe3d38f5e	2017-07-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-6778bd7122813b501c1e	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090000000-0f2e0b96bc30b346c581	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f9i-1090000000-9ccbd9f351dd1f8e52cb	2017-07-26	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00di-2930000000-c99df908474247066a2b	2014-09-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, experimental)		2014-09-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50.32 MHz, DMSO-d6, experimental)		2014-09-23	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, 100%_DMSO, experimental)		2012-12-04	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Endoplasmic reticulum
Extracellular
Membrane

Biospecimen Locations

Blood
Feces
Kidney
Liver
Placenta
Urine

Tissue Locations

Kidney
Liver
Placenta

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191986	Arylsulfatase D	Unknown	P51689	Homo sapiens
MMDBp0191993	Arylsulfatase E	Unknown	P51690	Homo sapiens
MMDBp0192014	Estrogen sulfotransferase	Enzyme	P49888	Homo sapiens
MMDBp0192109	Estradiol 17-beta-dehydrogenase 2	Unknown	P37059	Homo sapiens
MMDBp0192111	UDP-glucuronosyltransferase 2B28	Enzyme	Q9BY64	Homo sapiens
MMDBp0192114	Estradiol 17-beta-dehydrogenase 8	Unknown	Q92506	Homo sapiens
MMDBp0192115	Solute carrier organic anion transporter family member 1B1	Transporter	Q9Y6L6	Homo sapiens
MMDBp0192118	UDP-glucuronosyltransferase 2B4	Enzyme	P06133	Homo sapiens
MMDBp0192135	UDP-glucuronosyltransferase 1-4	Enzyme	P22310	Homo sapiens
MMDBp0192136	UDP-glucuronosyltransferase 2B10	Enzyme	P36537	Homo sapiens
MMDBp0192137	UDP-glucuronosyltransferase 2B7	Enzyme	P16662	Homo sapiens
MMDBp0192138	UDP-glucuronosyltransferase 2B15	Enzyme	P54855	Homo sapiens
MMDBp0192139	UDP-glucuronosyltransferase 2A1	Enzyme	Q9Y4X1	Homo sapiens
MMDBp0192140	UDP-glucuronosyltransferase 1-1	Enzyme	P22309	Homo sapiens
MMDBp0192141	UDP-glucuronosyltransferase 1-9	Enzyme	O60656	Homo sapiens
MMDBp0192142	UDP-glucuronosyltransferase 1-8	Enzyme	Q9HAW9	Homo sapiens
MMDBp0192143	UDP-glucuronosyltransferase 1-3	Enzyme	P35503	Homo sapiens
MMDBp0192144	UDP-glucuronosyltransferase 1-10	Enzyme	Q9HAW8	Homo sapiens
MMDBp0192145	UDP-glucuronosyltransferase 2B17	Enzyme	O75795	Homo sapiens
MMDBp0192146	UDP-glucuronosyltransferase 1-6	Enzyme	P19224	Homo sapiens
MMDBp0192147	UDP-glucuronosyltransferase 1-5	Enzyme	P35504	Homo sapiens
MMDBp0192148	UDP-glucuronosyltransferase 2B11	Enzyme	O75310	Homo sapiens
MMDBp0192150	Steryl-sulfatase	Unknown	P08842	Homo sapiens
MMDBp0192151	UDP-glucuronosyltransferase 1-7	Enzyme	Q9HAW7	Homo sapiens
MMDBp0192194	Estradiol 17-beta-dehydrogenase 11	Unknown	Q8NBQ5	Homo sapiens
MMDBp0192467	Estradiol 17-beta-dehydrogenase 1	Unknown	P14061	Homo sapiens
MMDBp0192468	3-keto-steroid reductase	Unknown	P56937	Homo sapiens
MMDBp0192630	Cytochrome P450 3A4	Unknown	P08684	Homo sapiens
MMDBp0192647	Cytochrome P450 2C9	Unknown	P11712	Homo sapiens
MMDBp0192649	Cytochrome P450 2C19	Unknown	P33261	Homo sapiens
MMDBp0193099	Cytochrome P450 2E1	Unknown	P05181	Homo sapiens
MMDBp0193101	Cytochrome P450 3A43	Unknown	Q9HB55	Homo sapiens
MMDBp0193102	Cytochrome P450 1B1	Unknown	Q16678	Homo sapiens
MMDBp0193104	Cytochrome P450 2C18	Unknown	P33260	Homo sapiens
MMDBp0193106	Cytochrome P450 2F1	Unknown	P24903	Homo sapiens
MMDBp0193107	Cytochrome P450 4X1	Unknown	Q8N118	Homo sapiens
MMDBp0193108	Cytochrome P450 2B6	Unknown	P20813	Homo sapiens
MMDBp0193109	Cytochrome P450 3A5	Unknown	P20815	Homo sapiens
MMDBp0193110	Cytochrome P450 1A1	Unknown	P04798	Homo sapiens
MMDBp0193111	Cytochrome P450 2A13	Unknown	Q16696	Homo sapiens
MMDBp0193112	Cytochrome P450 3A7	Unknown	P24462	Homo sapiens
MMDBp0193113	Cytochrome P450 4B1	Unknown	P13584	Homo sapiens
MMDBp0193114	Cytochrome P450 4Z1	Unknown	Q86W10	Homo sapiens
MMDBp0193115	Cytochrome P450 1A2	Unknown	P05177	Homo sapiens
MMDBp0193116	Cytochrome P450 19A1	Unknown	P11511	Homo sapiens
MMDBp0193117	Cytochrome P450 2C8	Unknown	P10632	Homo sapiens
MMDBp0193118	Cytochrome P450 2S1	Unknown	Q96SQ9	Homo sapiens
MMDBp0193120	Cytochrome P450 2J2	Unknown	P51589	Homo sapiens
MMDBp0193121	Cytochrome P450 2A7	Unknown	P20853	Homo sapiens
MMDBp0193122	Cytochrome P450 2A6	Unknown	P11509	Homo sapiens
MMDBp0193166	Sex hormone-binding globulin	Enzyme	P04278	Homo sapiens
MMDBp0193408	Serum albumin	Unknown	P02768	Homo sapiens
MMDBp0193411	Estrogen receptor	Enzyme	P03372	Homo sapiens
MMDBp0193705	17-beta-hydroxysteroid dehydrogenase type 6	Unknown	O14756	Homo sapiens
MMDBp0194142	UDP-glucuronosyltransferase 2A3	Enzyme	Q6UWM9	Homo sapiens
MMDBp0194192	Cytochrome P450, family 1, subfamily A, polypeptide 1	Enzyme	A0N0X8	Homo sapiens
MMDBp0195627	Estradiol 17-beta-dehydrogenase 12	Unknown	Q53GQ0	Homo sapiens
MMDBp0195820	Solute carrier family 22 member 7	Transporter	Q9Y694	Homo sapiens
MMDBp0195932	HCG2039726, isoform CRA_f	Enzyme	Q5DT02	Homo sapiens
MMDBp0195933	HCG2039726, isoform CRA_e	Enzyme	Q5DSZ6	Homo sapiens
MMDBp0195934	UDP glycosyltransferase 1 family polypeptide A7	Enzyme	Q5DSZ7	Homo sapiens
MMDBp0196019	Cytochrome P450 2D6	Enzyme	Q6NWU0	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0000877	Estrone	Estrone	Not Available	Transport of Estrone, Endoplasmatic Reticulum	VMH	30371894
MMDBr0000878	Estrone	Estrone sulfate	Sulfotransferase family, cytosolic, 1a, phenol-preferring, member 1	Estrogen Sulfotransferase	VMH	11535246 8185618
MMDBr0001469	Estrone	Estradiol	Hydroxysteroid (17-beta) dehydrogenase 1	Testicular 17-Beta-Hydroxysteroid Dehydrogenase	VMH	30371894
MMDBr0001471	Estrone	Estradiol	Hydroxysteroid (17-beta) dehydrogenase 7	Testicular 17-Beta-Hydroxysteroid Dehydrogenase	VMH	30371894
MMDBr0001472	Estrone	Estradiol	Hydroxysteroid (17-beta) dehydrogenase 2	17-Beta-Hydroxysteroid Dehydrogenase	VMH	30371894
MMDBr0002179	Estrone sulfate	Estrone	Not Available	Steryl-Sulfatase	VMH	2668275 6957717
MMDBr0002180	Estrone sulfate	Estrone	Steroid sulfatase (microsomal), isozyme s	Steryl-Sulfatase	VMH	2668275 6957717
MMDBr0002328	Estrone	Estrone glucuronide	Udp glucuronosyltransferase 1 family, polypeptide a1	UDP-Glucuronosyltransferase 1-10 Precursor, Microsomal	VMH	15117964 9295054
MMDBr0004026	Estrone	4-Hydroxyestrone	Not Available	Quinine 3-Monooxygenase	VMH	1449532 9380738
MMDBr0004027	Estrone	4-Hydroxyestrone	Not Available	Quinine 3-Monooxygenase	VMH	1449532 9380738
MMDBr0004028	Estrone	4-Hydroxyestrone	Cytochrome p450, family 3, subfamily a, polypeptide 4	Quinine 3-Monooxygenase	VMH	1449532 9380738
MMDBr0004029	Estrone	2-Hydroxyestrone	Not Available	Quinine 3-Monooxygenase	VMH	30371894
MMDBr0004030	Estrone	2-Hydroxyestrone	Not Available	Quinine 3-Monooxygenase	VMH	1449532 9380738
MMDBr0004031	Estrone	2-Hydroxyestrone	Cytochrome p450, family 3, subfamily a, polypeptide 4	Quinine 3-Monooxygenase	VMH	1449532 9380738
MMDBr0004202	Estrone	16a-Hydroxyestrone	Not Available	Unspecific Monooxygenase	VMH	30371894
MMDBr0004203	Estrone	16a-Hydroxyestrone	Cytochrome p450, family 19, subfamily a, polypeptide 1	Unspecific Monooxygenase	VMH	30371894
MMDBr0008947	Adenosine triphosphate	ADP	Not Available	Transport of Estrone, Extracellular	VMH	30371894
MMDBr0009644	Hydrogen Ion	Estrone	Cytochrome p450, family 19, subfamily a, polypeptide 1	Unspecific Monooxygenase	VMH	30371894
MMDBr0009645	Estrone	Estrone	Not Available	HMR_2040	VMH	30371894
MMDBr0009646	Estrone	Estradiol	Hydroxysteroid (17-beta) dehydrogenase 1	17Beta-Estradiol 17-Dehydrogenase	VMH	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Bacteroidetes	2	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal		Chondrus crispus	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal		Laminaria	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal		Haliotis	FooDB	31437929
Animal		Strombidae	FooDB	31437929
Animal		Clupea harengus harengus	FooDB	31437929
Animal		Undaria pinnatifida	FooDB	31437929
Animal		Peprilus triacanthus	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal		Rhodophyta	FooDB	31437929
Animal		Myoxocephalus	FooDB	31437929
Animal		Eucheuma	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal		Saccharina japonica	FooDB	31437929
Animal		Spirulina	FooDB	31437929
Animal		Lota lota	FooDB	31437929
Animal		Porphyra umbilicalis	FooDB	31437929
Plant		Manihot esculenta	FooDB	31437929
Plant		Physalis philadelphica var. immaculata	FooDB	31437929
Plant		Scorzonera hispanica	FooDB	31437929
Plant		Angelica keiskei	FooDB	31437929
Plant		Musa x paradisiaca	FooDB	31437929
Plant		Vigna unguiculata ssp. sesquipedalis	FooDB	31437929
Plant		Rubus idaeus	FooDB	31437929
Plant		Ipomoea aquatica	FooDB	31437929
Plant		Cuminum cyminum	FooDB	31437929
Plant		Arachis hypogaea	FooDB	31437929
Plant		Rubus spectabilis	FooDB	31437929
Plant		Pyrus communis	FooDB	31437929
Plant		Fragaria x ananassa	FooDB	31437929
Plant		Allium sativum	FooDB	31437929
Plant		Solanum lycopersicum	FooDB	31437929
Plant		Sinapis alba	FooDB	31437929
Plant		Mentha spicata	FooDB	31437929
Plant		Cantharellus cibarius	FooDB	31437929
Plant		Apium graveolens var. secalinum	FooDB	31437929
Plant		Zingiber officinale	FooDB	31437929
Plant		Brassica ruvo	FooDB	31437929
Plant		Moringa oleifera	FooDB	31437929
Plant		Abelmoschus esculentus	FooDB	31437929
Plant		Morus nigra	FooDB	31437929
Plant		Helianthus annuus	FooDB	31437929
Plant		Vigna angularis	FooDB	31437929
Plant		Pinus edulis	FooDB	31437929
Plant		Passiflora edulis	FooDB	31437929
Plant		Ribes nigrum	FooDB	31437929
Plant		Pisum sativum	FooDB	31437929
Plant		Opuntia macrorhiza	FooDB	31437929
Plant		Petroselinum crispum	FooDB	31437929
Plant		Sambucus nigra	FooDB	31437929
Plant		Cucurbita pepo var. clypeata	FooDB	31437929
Plant		Manilkara zapota	FooDB	31437929
Plant		Laurus nobilis	FooDB	31437929
Plant		Corylus	FooDB	31437929
Plant		Malus	FooDB	31437929
Plant		Mangifera indica	FooDB	31437929
Plant		Juglans	FooDB	31437929
Plant		Allium cepa	FooDB	31437929
Plant		Illicium verum	FooDB	31437929
Plant	Seed	Malus pumila	FooDB	31437929
Plant		Chamaemelum nobile	FooDB	31437929
Plant			FooDB	31437929
Plant		Melissa officinalis	FooDB	31437929
Plant		Vaccinium corymbosum	FooDB	31437929
Plant		Auricularia auricula-judae	FooDB	31437929
Plant		Attalea speciosa	FooDB	31437929
Plant		Hippophae rhamnoides	FooDB	31437929
Plant		Spinacia oleracea	FooDB	31437929
Plant		Juglans ailanthifolia	FooDB	31437929
Plant		Thymus vulgaris	FooDB	31437929
Plant		Carica papaya	FooDB	31437929
Plant		Polygonum alpinum	FooDB	31437929
Plant		Actinidia chinensis	FooDB	31437929
Plant		Brassica juncea	FooDB	31437929
Plant			FooDB	31437929
Plant		Pimenta dioica	FooDB	31437929
Plant		Pediomelum esculentum	FooDB	31437929
Plant		Auricularia polytricha	FooDB	31437929
Plant		Camellia oleifera	FooDB	31437929
Plant		Chrysanthemum coronarium	FooDB	31437929
Plant		Eleocharis dulcis	FooDB	31437929
Plant	Seed	Punica granatum	FooDB	31437929
Plant		Medicago sativa	FooDB	31437929
Plant	Flower	Phaseolus vulgaris	FooDB	31437929
Plant		Vigna mungo	FooDB	31437929
Plant		Hibiscus sabdariffa	FooDB	31437929
Plant		Rubus arcticus	FooDB	31437929
Plant		Foeniculum vulgare	FooDB	31437929
Plant		Origanum majorana	FooDB	31437929
Plant		Agaricus bisporus	FooDB	31437929
Plant		Armoracia rusticana	FooDB	31437929
Plant		Prunus persica	FooDB	31437929
Plant		Brassica oleracea var. gongylodes	FooDB	31437929
Plant		Cajanus cajan	FooDB	31437929
Plant		Rumex articus	FooDB	31437929
Plant		Brassica oleracea var. gemmifera	FooDB	31437929
Plant		Vaccinium macrocarpon	FooDB	31437929
Plant		Benincasa hispida	FooDB	31437929
Plant		Cucurbita pepo var. cylindrica	FooDB	31437929
Plant		Canarium ovatum	FooDB	31437929
Plant		Ribes aureum var. villosum	FooDB	31437929
Plant		Rosmarinus officinalis	FooDB	31437929
Plant		Prunus cerasus	FooDB	31437929
Plant		Arctium lappa	FooDB	31437929
Plant			FooDB	31437929
Plant		Juglans cinerea	FooDB	31437929
Plant		Citrus x paradisi	FooDB	31437929
Plant		Ficus carica	FooDB	31437929
Plant		Artocarpus altilis	FooDB	31437929
Plant		Eruca vesicaria ssp. sativa	FooDB	31437929
Plant		Beta vulgaris var. rubra	FooDB	31437929
Plant		Cynara scolymus	FooDB	31437929
Plant		Psidium cattleianum	FooDB	31437929
Plant		Vigna unguiculata	FooDB	31437929
Plant		Lentinus edodes	FooDB	31437929
Plant		Cyathea	FooDB	31437929
Plant		Metroxylon sagu	FooDB	31437929
Plant		Vitis rotundifolia	FooDB	31437929
Plant		Brosimum alicastrum	FooDB	31437929
Plant		Lepidium sativum	FooDB	31437929
Plant		Castanea mollissima	FooDB	31437929
Plant		Morus	FooDB	31437929
Plant		Helianthus tuberosus	FooDB	31437929
Plant		Grifola frondosa	FooDB	31437929
Plant		Phytolacca americana	FooDB	31437929
Plant		Vitis labrusca	FooDB	31437929
Plant		Artemisia vulgaris	FooDB	31437929
Plant		Corylus avellana	FooDB	31437929
Plant		Tetragonia tetragonioides	FooDB	31437929
Plant		Juglans regia	FooDB	31437929
Plant		Cucumis metuliferus	FooDB	31437929
Plant		Nephelium lappaceum	FooDB	31437929
Plant		Myrica	FooDB	31437929
Plant		Castanea crenata	FooDB	31437929
Plant		Litchi chinensis	FooDB	31437929
Plant		Vaccinium angustifolium	FooDB	31437929
Plant			FooDB	31437929
Plant		Quercus	FooDB	31437929
Plant		Trigonella foenum-graecum	FooDB	31437929
Plant		Brassica oleracea var. sabauda	FooDB	31437929
Plant		Levisticum officinale	FooDB	31437929
Plant		Brassica napus	FooDB	31437929
Plant		Physalis	FooDB	31437929
Plant	Seed	Prunus armeniaca	FooDB	31437929
Plant		Malpighia emarginata	FooDB	31437929
Plant		Citrus aurantiifolia	FooDB	31437929
Plant		Artemisia dracunculus	FooDB	31437929
Plant		Thelesperma	FooDB	31437929
Plant		Asparagus officinalis	FooDB	31437929
Plant		Lactuca sativa	FooDB	31437929
Plant		Pimpinella anisum	FooDB	31437929
Plant		Chamerion angustifolium	FooDB	31437929
Plant		Matricaria recutita	FooDB	31437929
Plant		Eragrostis tef	FooDB	31437929
Plant		Vaccinium elliottii	FooDB	31437929
Plant		Ziziphus zizyphus	FooDB	31437929
Plant		Pistacia vera	FooDB	31437929
Plant		Dimocarpus longan	FooDB	31437929
Plant		Salvia hispanica	FooDB	31437929
Plant		Vitellaria paradoxa	FooDB	31437929
Plant		Pangium edule	FooDB	31437929
Plant		Cynara cardunculus	FooDB	31437929
Plant		Allium	FooDB	31437929
Plant		Gossypium	FooDB	31437929
Plant		Brassica oleracea var. viridis	FooDB	31437929
Plant		Agave	FooDB	31437929
Plant		Cucumis sativus	FooDB	31437929
Plant		Diospyros	FooDB	31437929
Plant		Hedysarum alpinum	FooDB	31437929
Plant		Vigna aconitifolia	FooDB	31437929
Plant		Amaranthus	FooDB	31437929
Plant		Apium graveolens var. dulce	FooDB	31437929
Plant		Beta vulgaris	FooDB	31437929
Plant		Mammea americana	FooDB	31437929
Plant		Annona squamosa	FooDB	31437929
Plant		Brassica alboglabra	FooDB	31437929
Plant		Vitis	FooDB	31437929
Plant		Carya illinoinensis	FooDB	31437929
Plant		Xanthosoma sagittifolium	FooDB	31437929
Plant		Basella alba	FooDB	31437929
Plant		Citrus latifolia	FooDB	31437929
Plant		Cinnamomum aromaticum	FooDB	31437929
Plant		Capsicum baccatum var. baccatum	FooDB	31437929
Plant		Ribes rubrum	FooDB	31437929
Plant		Solanum lycopersicum var. cerasiforme	FooDB	31437929
Plant		Byrsonima crassifolia	FooDB	31437929
Plant		Mentha arvensis	FooDB	31437929
Plant		Brassica rapa var. chinensis	FooDB	31437929
Plant		Portulaca oleracea	FooDB	31437929
Plant		Capsicum pubescens	FooDB	31437929
Plant		Pastinaca sativa	FooDB	31437929
Plant		Crateva religiosa	FooDB	31437929
Plant			FooDB	31437929
Plant		Phoenix dactylifera	FooDB	31437929
Plant		Ipomoea batatas	FooDB	31437929
Plant		Vitis aestivalis	FooDB	31437929
Plant		Cucurbita maxima	FooDB	31437929
Plant		Eugenia javanica	FooDB	31437929
Plant		Chenopodium album	FooDB	31437929
Plant		Brassica oleracea	FooDB	31437929
Plant		Psophocarpus tetragonolobus	FooDB	31437929
Plant		Vaccinium stamineum	FooDB	31437929
Plant		Allium ampeloprasum	FooDB	31437929
Plant		Sechium edule	FooDB	31437929
Plant		Lactuca sativa l. var. longifolia	FooDB	31437929
Plant		Grataegosorbus mitschurinii	FooDB	31437929
Plant		Diospyros virginiana	FooDB	31437929
Plant		Ananas comosus	FooDB	31437929
Plant		Origanum x majoricum	FooDB	31437929
Plant		Rubus x loganobaccus	FooDB	31437929
Plant		Taraxacum officinale	FooDB	31437929
Plant		Rubus chamaemorus	FooDB	31437929
Plant		Tragopogon porrifolius	FooDB	31437929
Plant		Elettaria cardamomum	FooDB	31437929
Plant		Curcuma longa	FooDB	31437929
Plant		Persea americana	FooDB	31437929
Plant		Rumex	FooDB	31437929
Plant		Allium ascalonicum	FooDB	31437929
Plant		Eugenia uniflora	FooDB	31437929
Plant		Citrullus lanatus var. fistulosus	FooDB	31437929
Plant		Amelanchier alnifolia	FooDB	31437929
Plant		Cinnamomum verum	FooDB	31437929
Plant		Chenopodium quinoa	FooDB	31437929
Plant		Annona reticulata	FooDB	31437929
Plant		Cichorium intybus	FooDB	31437929
Plant		Punica granatum	FooDB	31437929
Plant		Brassica oleracea var. botrytis	FooDB	31437929
Plant		Cucumis melo	FooDB	31437929
Plant		Glycine max	FooDB	31437929
Plant		Sesbania bispinosa	FooDB	31437929
Plant		Juglans nigra	FooDB	31437929
Plant		Ocimum basilicum	FooDB	31437929
Plant		Ribes x nidigrolaria	FooDB	31437929
Plant		Garcinia mangostana	FooDB	31437929
Plant		Allium tuberosum	FooDB	31437929
Plant		Corchorus olitorius	FooDB	31437929
Plant		Dioscorea pentaphylla	FooDB	31437929
Plant		Mentha x piperita	FooDB	31437929
Plant		Lathyrus sativus	FooDB	31437929
Plant		Petasites japonicus	FooDB	31437929
Plant		Citrus limon	FooDB	31437929
Plant		Gaylussacia baccata	FooDB	31437929
Plant		Phaseolus vulgaris	FooDB	31437929
Plant		Prunus tomentosa	FooDB	31437929
Plant		Tilia	FooDB	31437929
Plant		Maranta arundinacea	FooDB	31437929
Plant		Capsicum annuum var. annuum	FooDB	31437929
Plant		Macadamia	FooDB	31437929
Plant		Matteuccia struthiopteris	FooDB	31437929
Plant		Cucurbita moschata	FooDB	31437929
Plant		Sesamum orientale	FooDB	31437929
Plant		Citrus sinensis	FooDB	31437929
Plant		Apium graveolens var. rapaceum	FooDB	31437929
Plant		Papaver	FooDB	31437929
Plant		Vaccinium myrtilloides	FooDB	31437929
Plant		Rosa	FooDB	31437929
Plant		Brassica oleracea var. conica	FooDB	31437929
Plant		Nelumbo	FooDB	31437929
Plant		Annona cherimola	FooDB	31437929
Plant		Brassica rapa var. pekinensis	FooDB	31437929
Plant		Brassica rapa	FooDB	31437929
Plant		Lippia graveolens	FooDB	31437929
Plant		Prunus	FooDB	31437929
Plant		Capparis spinosa	FooDB	31437929
Plant		Citrullus lanatus	FooDB	31437929
Plant		Lens culinaris	FooDB	31437929
Plant		Vaccinium deliciosum	FooDB	31437929
Plant	Seed	Olea europaea	FooDB	31437929
Plant		Phaseolus lunatus	FooDB	31437929
Plant		Linum usitatissimum	FooDB	31437929
Plant		Musa acuminata	FooDB	31437929
Plant		Artocarpus heterophyllus	FooDB	31437929
Plant		Citrus reticulata	FooDB	31437929
Plant		Prunus virginiana	FooDB	31437929
Plant		Prunus domestica	FooDB	31437929
Plant		Anethum graveolens	FooDB	31437929
Plant		Carum carvi	FooDB	31437929
Plant		Macadamia tetraphylla	FooDB	31437929
Plant		Vigna unguiculata ssp. unguiculata	FooDB	31437929
Plant		Allium schoenoprasum	FooDB	31437929
Plant		Phyllostachys edulis	FooDB	31437929
Plant		Camellia sinensis	FooDB	31437929
Plant		Lagenaria siceraria	FooDB	31437929
Plant		Brassica rapa var. rapa	FooDB	31437929
Plant		Averrhoa carambola	FooDB	31437929
Plant		Satureja hortensis	FooDB	31437929
Plant		Carissa macrocarpa	FooDB	31437929
Plant		Coriandrum sativum	FooDB	31437929
Plant		Sorbus aucuparia	FooDB	31437929
Plant		Bertholletia excelsa	FooDB	31437929
Plant		Nelumbo nucifera	FooDB	31437929
Plant		Cymbopogon citratus	FooDB	31437929
Plant		Solanum lycopersicum var. lycopersicum	FooDB	31437929
Plant		Brassica oleracea var. costata	FooDB	31437929
Plant		Ceratonia siliqua	FooDB	31437929
Plant		Panax	FooDB	31437929
Plant		Anacardium occidentale	FooDB	31437929
Plant		Carthamus tinctorius	FooDB	31437929
Plant		Rubus occidentalis	FooDB	31437929
Plant		Luffa aegyptiaca	FooDB	31437929
Plant		Cicer arietinum	FooDB	31437929
Plant		Vigna umbellata	FooDB	31437929
Plant		Allium fistulosum	FooDB	31437929
Plant		Capsicum	FooDB	31437929
Plant		Vaccinium alaskaense	FooDB	31437929
Plant		Eriobotrya japonica	FooDB	31437929
Plant		Lupinus	FooDB	31437929
Plant		Tilia cordata	FooDB	31437929
Plant		Prunus persica var. nucipersica	FooDB	31437929
Plant		Daucus carota ssp. sativus	FooDB	31437929
Plant		Vaccinium myrtillus	FooDB	31437929
Plant		Durio zibethinus	FooDB	31437929
Plant		Oenothera biennis	FooDB	31437929
Plant		Syzygium aromaticum	FooDB	31437929
Plant		Brassica napus var. pabularia	FooDB	31437929
Plant		Theobroma cacao	FooDB	31437929
Plant		Diospyros kaki	FooDB	31437929
Plant		Ribes glandulosum	FooDB	31437929
Plant		Vaccinium oxycoccos	FooDB	31437929
Plant		Virola surinamensis	FooDB	31437929
Plant		Verbena officinalis	FooDB	31437929
Plant		Rumex acetosa	FooDB	31437929
Plant		Brassica oleracea var. capitata	FooDB	31437929
Plant		Vicia faba	FooDB	31437929
Plant		Vaccinium parvifolium	FooDB	31437929
Plant		Vitis vinifera	FooDB	31437929
Plant		Pyrus pyrifolia	FooDB	31437929
Plant		Aloysia triphylla	FooDB	31437929
Plant		Capsicum annuum	FooDB	31437929
Plant		Ginkgo biloba	FooDB	31437929
Plant		Capsicum chinense	FooDB	31437929
Plant		Theobroma grandiflorum	FooDB	31437929
Plant		Vaccinium reticulatum	FooDB	31437929
Plant		Solanum quitoense	FooDB	31437929
Plant		Satureja montana	FooDB	31437929
Plant		Vigna unguiculata ssp. cylindrica	FooDB	31437929
Plant		Flammulina velutipes	FooDB	31437929
Plant		Prunus avium	FooDB	31437929
Plant		Citrus japonica	FooDB	31437929
Plant			FooDB	31437929
Plant		Piper nigrum	FooDB	31437929
Plant		Perideridia oregana	FooDB	31437929
Plant		Origanum onites	FooDB	31437929
Plant		Origanum vulgare	FooDB	31437929
Plant		Vaccinium arboreum	FooDB	31437929
Plant		Pouteria sapota	FooDB	31437929
Plant		Wasabia japonica	FooDB	31437929
Plant		Brassica oleracea var. italica	FooDB	31437929
Plant		Viburnum edule	FooDB	31437929
Plant		Dioscorea	FooDB	31437929
Plant		Momordica charantia	FooDB	31437929
Plant		Vaccinium uliginosum	FooDB	31437929
Plant		Solanum melongena	FooDB	31437929
Plant		Myristica fragrans	FooDB	31437929
Plant		Apium graveolens	FooDB	31437929
Plant		Castanea	FooDB	31437929
Plant		Rubus ursinus x idaeus	FooDB	31437929
Plant		Cirsium	FooDB	31437929
Plant		Raphanus sativus var. sativus	FooDB	31437929
Plant		Prunus persica var. persica	FooDB	31437929
Plant		Pleurotus ostreatus	FooDB	31437929
Plant		Opuntia	FooDB	31437929
Plant		Lupinus albus	FooDB	31437929
Plant		Anthriscus cerefolium	FooDB	31437929
Plant		Colocasia esculenta	FooDB	31437929
Plant		Nuphar lutea	FooDB	31437929
Plant		Pachyrhizus erosus	FooDB	31437929
Plant		Cichorium endivia	FooDB	31437929
Plant		Ribes uva-crispa	FooDB	31437929
Plant		Cinnamomum	FooDB	31437929
Plant		Elaeis	FooDB	31437929
Plant		Salvia officinalis	FooDB	31437929
Plant		Raphanus sativus var. niger	FooDB	31437929
Plant		Crocus sativus	FooDB	31437929
Plant		Photinia melanocarpa	FooDB	31437929
Plant		Feijoa sellowiana	FooDB	31437929
Plant		Dysphania ambrosioides	FooDB	31437929
Plant		Rheum rhabarbarum	FooDB	31437929
Plant		Vaccinium	FooDB	31437929
Plant		Citrus maxima	FooDB	31437929
Plant		Lablab purpureus	FooDB	31437929
Plant		Cydonia oblonga	FooDB	31437929
Plant		Cucurbita	FooDB	31437929
Plant		Castanea sativa	FooDB	31437929
Plant		Syzygium jambos	FooDB	31437929
Plant		Annona muricata	FooDB	31437929
Plant		Salix pulchra	FooDB	31437929
Plant		Fagus	FooDB	31437929
Plant		Tamarindus indica	FooDB	31437929
Plant		Vaccinium ovatum	FooDB	31437929
Plant		Opuntia cochenillifera	FooDB	31437929
Plant		Cocos nucifera	FooDB	31437929
Plant		Solanum tuberosum	FooDB	31437929
Plant		Psidium guajava	FooDB	31437929
Plant		Phaseolus coccineus	FooDB	31437929
Plant		Thymus pulegioides	FooDB	31437929
Plant		Mentha aquatica	FooDB	31437929
Plant		Mespilus germanica	FooDB	31437929
Plant		Cucurbita pepo var. cylindrica	FooDB	31437929
Plant		Brassica rapa var. perviridis	FooDB	31437929
Plant		Mentha	FooDB	31437929
Plant		Pinus	FooDB	31437929
Plant		Salvia elegans	FooDB	31437929
Plant		Daucus carota	FooDB	31437929
Plant		Sagittaria latifolia	FooDB	31437929
Plant		Sambucus	FooDB	31437929
Plant		Syzygium cumini	FooDB	31437929
Plant		Vaccinium vitis-idaea	FooDB	31437929
Plant		Tilia tomentosa	FooDB	31437929
Plant		Empetrum nigrum	FooDB	31437929
Plant		Typha angustifolia	FooDB	31437929
Plant		Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	31437929
Plant		Valerianella locusta	FooDB	31437929
Plant		Myrica rubra	FooDB	31437929
Plant		Vaccinium angustifolium x vaccinium corymbosum	FooDB	31437929
Plant		Prunus dulcis	FooDB	31437929
Plant	Pollen or spore	Phoenix dactylifera	FooDB	31437929
Plant		Sisymbrium	FooDB	31437929
Plant		Vanilla	FooDB	31437929
Plant		Borago officinalis	FooDB	31437929
Plant		Raphanus sativus	FooDB	31437929
Plant		Hyssopus officinalis	FooDB	31437929
Plant		Vigna radiata	FooDB	31437929
Plant		Carya	FooDB	31437929
Plant		Beta vulgaris ssp. cicla	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB
Human Blood	Detected and Quantified	<0.00004				uM	Children (1-13 years old)	Female	Aromatase deficiency	HMDB	9177373
Human Blood	Detected and Quantified			0.000111	0.000318	uM	Adult (>18 years old)	Male	X-linked ichthyosis	HMDB	3864567
Human Blood	Detected and Quantified	0.00017	0.000071			uM	Adult (>18 years old)	Female	Normal	HMDB	8478958
Human Urine	Detected and Quantified	0.0013	0.00085			umol/mmol creatinine	Adult (>18 years old)	Female	Normal	HMDB	8478958
Human Blood	Detected and Quantified	0.00030		0.00018	0.00042	uM	Adult (>18 years old)	Female	Menstrual cycle (luteal phase)	HMDB	The Merck Manual, 17th ed. Mark H. Beers, MD, Robert Berkow, MD, eds. Whitehouse Station, NJ: Merck Research Labs, 1999.
Human Blood	Detected and Quantified	0.00035		0.00014	0.00056	uM	Adult (>18 years old)	Female	Menstrual cycle (follicular phase)	HMDB	The Merck Manual, 17th ed. Mark H. Beers, MD, Robert Berkow, MD, eds. Whitehouse Station, NJ: Merck Research Labs, 1999.
Human Blood	Detected and Quantified	0.00050		0.00028	0.00074	uM	Adult (>18 years old)	Female	Menstrual cycle (midcycle)	HMDB	The Merck Manual, 17th ed. Mark H. Beers, MD, Robert Berkow, MD, eds. Whitehouse Station, NJ: Merck Research Labs, 1999.
Human Blood	Detected and Quantified	0.00012		0.0	0.00024	uM	Adult (>18 years old)	Female	Normal	HMDB	The Merck Manual, 17th ed. Mark H. Beers, MD, Robert Berkow, MD, eds. Whitehouse Station, NJ: Merck Research Labs, 1999.
Human Blood	Detected and Quantified	0.00020		0.00011	0.00030	uM	Adult (>18 years old)	Male	Normal	HMDB	The Merck Manual, 17th ed. Mark H. Beers, MD, Robert Berkow, MD, eds. Whitehouse Station, NJ: Merck Research Labs, 1999.
Human Kidney	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Liver	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Placenta	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	32966057
Human Blood	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	32966057

External Links

HMDB ID

HMDB0000145

DrugBank ID

DB00655

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

17263

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Czernik PJ, Little JM, Barone GW, Raufman JP, Radominska-Pandya A: Glucuronidation of estrogens and retinoic acid and expression of UDP-glucuronosyltransferase 2B7 in human intestinal mucosa. Drug Metab Dispos. 2000 Oct;28(10):1210-6. [PubMed:10997942 ]
Pfeiffer E, Graf E, Gerstner S, Metzler M: Stimulation of estradiol glucuronidation: a protective mechanism against estradiol-mediated carcinogenesis? Mol Nutr Food Res. 2006 Apr;50(4-5):385-9. doi: 10.1002/mnfr.200500198. [PubMed:16598814 ]
Ito K: Hormone replacement therapy and cancers: the biological roles of estrogen and progestin in tumorigenesis are different between the endometrium and breast. Tohoku J Exp Med. 2007 May;212(1):1-12. doi: 10.1620/tjem.212.1. [PubMed:17464097 ]
Stanway SJ, Delavault P, Purohit A, Woo LW, Thurieau C, Potter BV, Reed MJ: Steroid sulfatase: a new target for the endocrine therapy of breast cancer. Oncologist. 2007 Apr;12(4):370-4. doi: 10.1634/theoncologist.12-4-370. [PubMed:17470679 ]
Parker WH, Broder MS, Liu Z, Shoupe D, Farquhar C, Berek JS: Ovarian conservation at the time of hysterectomy for benign disease. Clin Obstet Gynecol. 2007 Jun;50(2):354-61. doi: 10.1097/GRF.0b013e31804a838d. [PubMed:17513923 ]
Kuhl H, Wiegratz I: Can 19-nortestosterone derivatives be aromatized in the liver of adult humans? Are there clinical implications? Climacteric. 2007 Aug;10(4):344-53. doi: 10.1080/13697130701380434. [PubMed:17653961 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Showing metabocard for Estrone (MMDBc0047903)

MOL for #<Metabolite:0x00007f5a594701c0>

3D MOL for #<Metabolite:0x00007f5a594701c0>

3D SDF for #<Metabolite:0x00007f5a594701c0>

3D-SDF for #<Metabolite:0x00007f5a594701c0>

PDB for #<Metabolite:0x00007f5a594701c0>

3D PDB for #<Metabolite:0x00007f5a594701c0>

SMILES for #<Metabolite:0x00007f5a594701c0>

INCHI for #<Metabolite:0x00007f5a594701c0>

Structure for #<Metabolite:0x00007f5a594701c0>

3D Structure for #<Metabolite:0x00007f5a594701c0>