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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-11-20 23:45:52 UTC

Update Date

2022-03-07 02:51:03 UTC

HMDB ID

HMDB0011195

Secondary Accession Numbers

HMDB11195

Metabolite Identification

Common Name

2-Hydroxy-3-methoxyestrone

Description

2-Hydroxy-3-methoxyestrone is obtained after methylation of 2-Hydroxyestrone and is generally found in the urine as an excretion product. 2-hydroxyestrone is the result of the hydroxylation of estrone E1. The hydroxylation process helps to clear out E1 from the body. This is critical because higher lifetime exposure to estrogen has been found to increase cancer risks to the reproductive system, especially to the breast. However, 2-hydroxyestrone has a weak estrogenic activity and breast cancer risks are quite low in women with high urinary excretion of 2-hydroxyestrone. 2-Hydroxy-3-methoxyestrone levels in urine could be an indicator to help assess the risk factors for development of breast cancers.

Structure

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

HMDB0011195
     RDKit          3D
2-Hydroxy-3-methoxyestrone
 46 49  0  0  0  0  0  0  0  0999 V2000
    6.0865    0.1483   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    0.0963    0.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258    0.1431    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469    0.2481   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459    0.2963   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848    0.2375    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277    0.1305    1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    0.0819    1.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914   -0.0248    2.7014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1845    0.2822    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -0.9640    1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2005   -0.7252    1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045   -0.5129    0.3470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0609   -1.8460   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2904   -0.0220    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1674   -0.5701    1.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4661    1.3054   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0267    1.7930   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309    0.5183   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8503    0.6604   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062   -0.1637   -1.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664    0.4117   -1.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1286   -0.2107   -0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5629   -0.5077   -1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1199    1.1718   -1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871    0.2952   -1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332    0.0873    2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995   -0.0615    2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492    1.1044    1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200   -1.8459    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201   -1.0643    2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768    0.1909    2.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6469   -1.5940    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4886   -1.7124   -1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7827   -2.4649    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083   -2.4119   -0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1214    1.9804    0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7903    1.1818   -1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092    2.6091   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6169    2.0256    0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946    0.3278   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037    1.7166   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738   -0.1038   -2.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560   -1.2016   -1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    1.4958   -2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -0.0984   -2.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  8  3  1  0
 20 10  1  0
 22  5  1  0
 19 13  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
M  END

  Mrv0541 02241201222D          

 22 25  0  0  1  0            999 V2000
    8.5676  -16.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5691  -15.8696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2842  -15.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9979  -15.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7131  -15.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4268  -15.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1419  -15.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434  -14.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4297  -14.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4312  -13.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1463  -12.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8601  -13.4029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0060  -12.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8586  -14.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6426  -14.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1287  -13.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6453  -13.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9014  -12.3657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7146  -14.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0009  -14.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2857  -14.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5723  -14.2202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011195

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C2C3CC[C@]4(C)C(CCC4=O)C3CCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-17(22-2)16(20)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12?,13?,15?,19-/m1/s1

> <INCHI_KEY>
YBCPNMOFBUWYTP-ACOLZQMSSA-N

> <FORMULA>
C19H24O3

> <MOLECULAR_WEIGHT>
300.3921

> <EXACT_MASS>
300.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.41007124244755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(15R)-4-hydroxy-5-methoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-one

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
4.151357768333334

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.95753462715978

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.323085443278678

> <JCHEM_PKA_STRONGEST_BASIC>
-4.883464099478282

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
85.54559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(15R)-4-hydroxy-5-methoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011195
     RDKit          3D
2-Hydroxy-3-methoxyestrone
 46 49  0  0  0  0  0  0  0  0999 V2000
    6.0865    0.1483   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    0.0963    0.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258    0.1431    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469    0.2481   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459    0.2963   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848    0.2375    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277    0.1305    1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    0.0819    1.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914   -0.0248    2.7014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1845    0.2822    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -0.9640    1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2005   -0.7252    1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045   -0.5129    0.3470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0609   -1.8460   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2904   -0.0220    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1674   -0.5701    1.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4661    1.3054   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0267    1.7930   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309    0.5183   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8503    0.6604   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062   -0.1637   -1.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664    0.4117   -1.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1286   -0.2107   -0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5629   -0.5077   -1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1199    1.1718   -1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871    0.2952   -1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332    0.0873    2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995   -0.0615    2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492    1.1044    1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200   -1.8459    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201   -1.0643    2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768    0.1909    2.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6469   -1.5940    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4886   -1.7124   -1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7827   -2.4649    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083   -2.4119   -0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1214    1.9804    0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7903    1.1818   -1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092    2.6091   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6169    2.0256    0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946    0.3278   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037    1.7166   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738   -0.1038   -2.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560   -1.2016   -1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    1.4958   -2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -0.0984   -2.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  8  3  1  0
 20 10  1  0
 22  5  1  0
 19 13  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      15.993 -31.163   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      15.996 -29.623   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      17.331 -28.856   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.663 -29.629   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.998 -28.861   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.330 -29.634   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.665 -28.866   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.668 -27.326   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.335 -26.554   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.338 -25.014   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.673 -24.246   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.006 -25.019   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.278 -23.504   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.003 -26.559   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.466 -27.037   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.374 -25.793   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.471 -24.546   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      25.949 -23.083   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      20.001 -27.321   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.668 -26.548   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.333 -27.316   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.002 -26.544   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   17                                             
CONECT   13   12                                                            
CONECT   14    8   12   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   18                                                  
CONECT   18   17                                                            
CONECT   19    5    9   20                                                  
CONECT   20   19   21                                                       
CONECT   21    3   20   22                                                  
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

COMPND    HMDB0011195
HETATM    1  C1  UNL     1       6.086   0.148  -1.068  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.404   0.096   0.153  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.026   0.143   0.288  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.247   0.248  -0.841  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.846   0.296  -0.711  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.285   0.237   0.538  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.128   0.131   1.658  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.494   0.082   1.557  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.291  -0.025   2.701  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.184   0.282   0.735  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.730  -0.964   1.380  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.201  -0.725   1.633  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.905  -0.513   0.347  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.061  -1.846  -0.365  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.290  -0.022   0.631  1.00  0.00           C  
HETATM   16  O3  UNL     1      -5.167  -0.570   1.276  1.00  0.00           O  
HETATM   17  C14 UNL     1      -4.466   1.305  -0.020  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.027   1.793  -0.093  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.331   0.518  -0.555  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.850   0.660  -0.525  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.306  -0.164  -1.703  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.066   0.412  -1.974  1.00  0.00           C  
HETATM   23  H1  UNL     1       7.129  -0.211  -0.882  1.00  0.00           H  
HETATM   24  H2  UNL     1       5.563  -0.508  -1.795  1.00  0.00           H  
HETATM   25  H3  UNL     1       6.120   1.172  -1.501  1.00  0.00           H  
HETATM   26  H4  UNL     1       3.687   0.295  -1.837  1.00  0.00           H  
HETATM   27  H5  UNL     1       1.633   0.087   2.628  1.00  0.00           H  
HETATM   28  H6  UNL     1       5.300  -0.062   2.641  1.00  0.00           H  
HETATM   29  H7  UNL     1      -0.349   1.104   1.494  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.520  -1.846   0.775  1.00  0.00           H  
HETATM   31  H9  UNL     1      -0.220  -1.064   2.370  1.00  0.00           H  
HETATM   32  H10 UNL     1      -2.277   0.191   2.252  1.00  0.00           H  
HETATM   33  H11 UNL     1      -2.647  -1.594   2.144  1.00  0.00           H  
HETATM   34  H12 UNL     1      -3.489  -1.712  -1.383  1.00  0.00           H  
HETATM   35  H13 UNL     1      -3.783  -2.465   0.202  1.00  0.00           H  
HETATM   36  H14 UNL     1      -2.108  -2.412  -0.383  1.00  0.00           H  
HETATM   37  H15 UNL     1      -5.121   1.980   0.536  1.00  0.00           H  
HETATM   38  H16 UNL     1      -4.790   1.182  -1.089  1.00  0.00           H  
HETATM   39  H17 UNL     1      -2.909   2.609  -0.823  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.617   2.026   0.909  1.00  0.00           H  
HETATM   41  H19 UNL     1      -2.695   0.328  -1.587  1.00  0.00           H  
HETATM   42  H20 UNL     1      -0.604   1.717  -0.764  1.00  0.00           H  
HETATM   43  H21 UNL     1      -0.974  -0.104  -2.569  1.00  0.00           H  
HETATM   44  H22 UNL     1      -0.156  -1.202  -1.338  1.00  0.00           H  
HETATM   45  H23 UNL     1       0.901   1.496  -2.223  1.00  0.00           H  
HETATM   46  H24 UNL     1       1.572  -0.098  -2.819  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   26
CONECT    5    6    6   22
CONECT    6    7   10
CONECT    7    8    8   27
CONECT    8    9
CONECT    9   28
CONECT   10   11   20   29
CONECT   11   12   30   31
CONECT   12   13   32   33
CONECT   13   14   15   19
CONECT   14   34   35   36
CONECT   15   16   16   17
CONECT   17   18   37   38
CONECT   18   19   39   40
CONECT   19   20   41
CONECT   20   21   42
CONECT   21   22   43   44
CONECT   22   45   46
END

HMDB0011195
     RDKit          3D
2-Hydroxy-3-methoxyestrone
 46 49  0  0  0  0  0  0  0  0999 V2000
    6.0865    0.1483   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    0.0963    0.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258    0.1431    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469    0.2481   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459    0.2963   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848    0.2375    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277    0.1305    1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    0.0819    1.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914   -0.0248    2.7014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1845    0.2822    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -0.9640    1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2005   -0.7252    1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045   -0.5129    0.3470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0609   -1.8460   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2904   -0.0220    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1674   -0.5701    1.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4661    1.3054   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0267    1.7930   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309    0.5183   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8503    0.6604   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062   -0.1637   -1.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664    0.4117   -1.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1286   -0.2107   -0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5629   -0.5077   -1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1199    1.1718   -1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871    0.2952   -1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332    0.0873    2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995   -0.0615    2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492    1.1044    1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200   -1.8459    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201   -1.0643    2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768    0.1909    2.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6469   -1.5940    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4886   -1.7124   -1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7827   -2.4649    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083   -2.4119   -0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1214    1.9804    0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7903    1.1818   -1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092    2.6091   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6169    2.0256    0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946    0.3278   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037    1.7166   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738   -0.1038   -2.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560   -1.2016   -1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    1.4958   -2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -0.0984   -2.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  8  3  1  0
 20 10  1  0
 22  5  1  0
 19 13  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₄O₃

Average Molecular Weight

300.3921

Monoisotopic Molecular Weight

300.172544634

IUPAC Name

(15R)-4-hydroxy-5-methoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-one

Traditional Name

(15R)-4-hydroxy-5-methoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-one

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C2C3CC[C@]4(C)C(CCC4=O)C3CCC2=C1

InChI Identifier

InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-17(22-2)16(20)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12?,13?,15?,19-/m1/s1

InChI Key

YBCPNMOFBUWYTP-ACOLZQMSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Estrane steroids

Direct Parent

Estrane steroids

Alternative Parents

Substituents

Estrane-skeleton
2-hydroxysteroid
Hydroxysteroid
17-oxosteroid
Oxosteroid
Phenanthrene
Tetralin
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Ketone
Ether
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0011195)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0011195)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0011195)

Source

Exogenous

Food

Food (HMDB: HMDB0011195)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0011195)

Endogenous

Animal

Animal (HMDB: HMDB0011195)

Endogenous (HMDB: HMDB0011195)

Process

Role

Biological role

Membrane stabilizer (HMDB: HMDB0011195)

Molecular messenger

Signaling molecule (HMDB: HMDB0011195)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0011195)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0079 g/L	ALOGPS
logP	3.51	ALOGPS
logP	4.15	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	10.32	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	85.55 m³·mol⁻¹	ChemAxon
Polarizability	34.41 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	170.297	31661259
DarkChem	[M-H]-	167.537	31661259
DeepCCS	[M+H]+	175.097	30932474
DeepCCS	[M-H]-	172.739	30932474
DeepCCS	[M-2H]-	206.108	30932474
DeepCCS	[M+Na]+	181.335	30932474
AllCCS	[M+H]+	174.5	32859911
AllCCS	[M+H-H2O]+	171.3	32859911
AllCCS	[M+NH4]+	177.4	32859911
AllCCS	[M+Na]+	178.3	32859911
AllCCS	[M-H]-	180.3	32859911
AllCCS	[M+Na-2H]-	180.1	32859911
AllCCS	[M+HCOO]-	180.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxy-3-methoxyestrone	COC1=C(O)C=C2C3CC[C@]4(C)C(CCC4=O)C3CCC2=C1	3451.2	Standard polar	33892256
2-Hydroxy-3-methoxyestrone	COC1=C(O)C=C2C3CC[C@]4(C)C(CCC4=O)C3CCC2=C1	2514.8	Standard non polar	33892256
2-Hydroxy-3-methoxyestrone	COC1=C(O)C=C2C3CC[C@]4(C)C(CCC4=O)C3CCC2=C1	2813.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxy-3-methoxyestrone,1TMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C)C1CC[C@@]3(C)C(=O)CCC3C1CC2	2850.0	Semi standard non polar	33892256
2-Hydroxy-3-methoxyestrone,1TMS,isomer #2	COC1=CC2=C(C=C1O)C1CC[C@@]3(C)C(O[Si](C)(C)C)=CCC3C1CC2	2789.6	Semi standard non polar	33892256
2-Hydroxy-3-methoxyestrone,2TMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C)C1CC[C@@]3(C)C(O[Si](C)(C)C)=CCC3C1CC2	2742.0	Semi standard non polar	33892256
2-Hydroxy-3-methoxyestrone,2TMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C)C1CC[C@@]3(C)C(O[Si](C)(C)C)=CCC3C1CC2	2657.2	Standard non polar	33892256
2-Hydroxy-3-methoxyestrone,2TMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C)C1CC[C@@]3(C)C(O[Si](C)(C)C)=CCC3C1CC2	3081.0	Standard polar	33892256
2-Hydroxy-3-methoxyestrone,1TBDMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1CC[C@@]3(C)C(=O)CCC3C1CC2	3101.6	Semi standard non polar	33892256
2-Hydroxy-3-methoxyestrone,1TBDMS,isomer #2	COC1=CC2=C(C=C1O)C1CC[C@@]3(C)C(O[Si](C)(C)C(C)(C)C)=CCC3C1CC2	3060.1	Semi standard non polar	33892256
2-Hydroxy-3-methoxyestrone,2TBDMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1CC[C@@]3(C)C(O[Si](C)(C)C(C)(C)C)=CCC3C1CC2	3214.8	Semi standard non polar	33892256
2-Hydroxy-3-methoxyestrone,2TBDMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1CC[C@@]3(C)C(O[Si](C)(C)C(C)(C)C)=CCC3C1CC2	3073.7	Standard non polar	33892256
2-Hydroxy-3-methoxyestrone,2TBDMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1CC[C@@]3(C)C(O[Si](C)(C)C(C)(C)C)=CCC3C1CC2	3332.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxy-3-methoxyestrone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-1490000000-a2cb55efce243b40c5ae	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxy-3-methoxyestrone GC-MS (1 TMS) - 70eV, Positive	splash10-0729-1069000000-cb14d4c4f25b62da7656	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxy-3-methoxyestrone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-methoxyestrone 10V, Positive-QTOF	splash10-0udi-0129000000-5f9334f16cca6272fe08	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-methoxyestrone 20V, Positive-QTOF	splash10-0v4i-0792000000-e45d7187b14f8048e332	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-methoxyestrone 40V, Positive-QTOF	splash10-0fe0-5490000000-6cd06276c8c58e92d308	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-methoxyestrone 10V, Negative-QTOF	splash10-0002-0090000000-141b03af24d67c29ebc0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-methoxyestrone 20V, Negative-QTOF	splash10-0002-0090000000-5f7c58555ff69013e200	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-methoxyestrone 40V, Negative-QTOF	splash10-057l-1090000000-d27dda321ce7cddf3aa2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-methoxyestrone 10V, Negative-QTOF	splash10-0002-0090000000-dd82c6133109d0e6e28e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-methoxyestrone 20V, Negative-QTOF	splash10-0002-0090000000-311c76fc9066accae522	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-methoxyestrone 40V, Negative-QTOF	splash10-0002-1190000000-e561eb5e0ef8e4030451	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-methoxyestrone 10V, Positive-QTOF	splash10-0udi-0029000000-f1e26dd48023636d5196	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-methoxyestrone 20V, Positive-QTOF	splash10-0zn9-1893000000-b2cd9d48d20245bb89b1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-methoxyestrone 40V, Positive-QTOF	splash10-0f97-4960000000-9f4b6ab91e7141b0fb1c	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB027955

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53480676

PDB ID

Not Available

ChEBI ID

166764

Food Biomarker Ontology

Not Available

VMH ID

CE2184

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 2-Hydroxy-3-methoxyestrone (HMDB0011195)

MOL for HMDB0011195 (2-Hydroxy-3-methoxyestrone)

3D MOL for HMDB0011195 (2-Hydroxy-3-methoxyestrone)

3D SDF for HMDB0011195 (2-Hydroxy-3-methoxyestrone)

3D-SDF for HMDB0011195 (2-Hydroxy-3-methoxyestrone)

PDB for HMDB0011195 (2-Hydroxy-3-methoxyestrone)

3D PDB for HMDB0011195 (2-Hydroxy-3-methoxyestrone)

SMILES for HMDB0011195 (2-Hydroxy-3-methoxyestrone)

INCHI for HMDB0011195 (2-Hydroxy-3-methoxyestrone)

Structure for HMDB0011195 (2-Hydroxy-3-methoxyestrone)

3D Structure for HMDB0011195 (2-Hydroxy-3-methoxyestrone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra