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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:03:33 UTC

Update Date

2021-09-26 23:03:48 UTC

HMDB ID

HMDB0251667

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Estradiol sulfamate

Description

172377-52-5 belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton. Based on a literature review very few articles have been published on 172377-52-5. This compound has been identified in human blood as reported by (PMID: 31557052 ). Estradiol sulfamate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Estradiol sulfamate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0251667
     RDKit          3D
Estradiol sulfamate
 49 52  0  0  0  0  0  0  0  0999 V2000
   -3.2596   -0.8133    1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9138   -0.4341   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794   -1.3805   -0.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775   -1.5554   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3286   -0.3572    0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1441   -0.4149    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706   -1.5916    1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688   -1.6332    1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236   -0.5272    0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3228   -0.5224    1.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2672   -0.8900   -0.3202 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.0133    0.5354   -0.9543 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3777   -1.7992    0.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4427   -1.5253   -1.4055 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065    0.6467    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196    0.6774    0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    1.9794    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735    1.6487   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    0.9408    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144    0.9223   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665    1.8281    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478    1.2244   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1606   -0.1246   -0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1913   -1.0098   -0.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8081   -1.8144    1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757   -0.9645    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0096   -0.0795    1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4067   -2.3587   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6375   -0.8851   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507   -1.9286   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867   -2.4335    0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6643   -0.5426    1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -2.5063    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814   -2.5528    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3934    1.0346   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8907    0.2522   -1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980    1.5279    0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345    2.5621    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030    2.5296   -0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3736    2.6147   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320    1.0471   -1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9825    1.6281    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209    1.0854   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488    2.8725   -0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963    1.8066    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3309    1.1474    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9335    1.8907   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9217    0.0193   -2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0574   -1.7765   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
  9 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 20  2  1  0
 23  2  1  0
 19  5  1  0
 16  6  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
 12 35  1  0
 12 36  1  0
 15 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
M  END


  Mrv1652309112111032D          

 24 27  0  0  0  0            999 V2000
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.0722    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734   -0.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723    0.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109   -0.4596    0.0000 N   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251667

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4=C3C=CC(OS(N)(=O)=O)=C4)C1CCC2O

> <INCHI_IDENTIFIER>
InChI=1S/C18H25NO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,20H,2,4,6-9H2,1H3,(H2,19,21,22)

> <INCHI_KEY>
YXYXCSOJKUAPJI-UHFFFAOYSA-N

> <FORMULA>
C18H25NO4S

> <MOLECULAR_WEIGHT>
351.46

> <EXACT_MASS>
351.150429463

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.29677106505654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl sulfamate

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.695312035000001

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.37769223665565

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.851227423810869

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839939519717076

> <JCHEM_POLAR_SURFACE_AREA>
89.62

> <JCHEM_REFRACTIVITY>
91.43189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl sulfamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251667
     RDKit          3D
Estradiol sulfamate
 49 52  0  0  0  0  0  0  0  0999 V2000
   -3.2596   -0.8133    1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9138   -0.4341   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794   -1.3805   -0.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775   -1.5554   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3286   -0.3572    0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1441   -0.4149    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706   -1.5916    1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688   -1.6332    1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236   -0.5272    0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3228   -0.5224    1.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2672   -0.8900   -0.3202 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.0133    0.5354   -0.9543 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3777   -1.7992    0.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4427   -1.5253   -1.4055 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065    0.6467    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196    0.6774    0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    1.9794    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735    1.6487   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    0.9408    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144    0.9223   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665    1.8281    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478    1.2244   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1606   -0.1246   -0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1913   -1.0098   -0.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8081   -1.8144    1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757   -0.9645    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0096   -0.0795    1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4067   -2.3587   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6375   -0.8851   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507   -1.9286   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867   -2.4335    0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6643   -0.5426    1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -2.5063    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814   -2.5528    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3934    1.0346   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8907    0.2522   -1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980    1.5279    0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345    2.5621    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030    2.5296   -0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3736    2.6147   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320    1.0471   -1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9825    1.6281    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209    1.0854   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488    2.8725   -0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963    1.8066    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3309    1.1474    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9335    1.8907   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9217    0.0193   -2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0574   -1.7765   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
  9 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 20  2  1  0
 23  2  1  0
 19  5  1  0
 16  6  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
 12 35  1  0
 12 36  1  0
 15 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.882  -1.480   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   21  S   UNK     0      -2.691   0.135   0.000  0.00  0.00           S+0
HETATM   22  O   UNK     0      -3.684  -1.043   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.868   1.128   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      -1.514  -0.858   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    2   11                                                  
CONECT   11   10                                                            
CONECT   12    6   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14    5   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0251667
HETATM    1  C1  UNL     1      -3.260  -0.813   1.182  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.914  -0.434  -0.206  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.979  -1.381  -0.897  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.778  -1.555  -0.028  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.329  -0.357   0.740  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.144  -0.415   0.824  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.771  -1.592   1.162  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.169  -1.633   1.240  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.924  -0.527   0.985  1.00  0.00           C  
HETATM   10  O1  UNL     1       5.323  -0.522   1.050  1.00  0.00           O  
HETATM   11  S1  UNL     1       6.267  -0.890  -0.320  1.00  0.00           S  
HETATM   12  N1  UNL     1       7.013   0.535  -0.954  1.00  0.00           N  
HETATM   13  O2  UNL     1       7.378  -1.799   0.134  1.00  0.00           O  
HETATM   14  O3  UNL     1       5.443  -1.525  -1.405  1.00  0.00           O  
HETATM   15  C10 UNL     1       3.306   0.647   0.647  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.920   0.677   0.573  1.00  0.00           C  
HETATM   17  C12 UNL     1       1.317   1.979   0.202  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.073   1.649  -0.596  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.893   0.941   0.341  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.214   0.922  -0.330  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.267   1.828   0.170  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.548   1.224  -0.410  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.161  -0.125  -0.983  1.00  0.00           C  
HETATM   24  O4  UNL     1      -5.191  -1.010  -0.762  1.00  0.00           O  
HETATM   25  H1  UNL     1      -2.808  -1.814   1.392  1.00  0.00           H  
HETATM   26  H2  UNL     1      -4.376  -0.965   1.269  1.00  0.00           H  
HETATM   27  H3  UNL     1      -3.010  -0.080   1.964  1.00  0.00           H  
HETATM   28  H4  UNL     1      -2.407  -2.359  -1.123  1.00  0.00           H  
HETATM   29  H5  UNL     1      -1.637  -0.885  -1.841  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.051  -1.929  -0.702  1.00  0.00           H  
HETATM   31  H7  UNL     1      -0.987  -2.434   0.639  1.00  0.00           H  
HETATM   32  H8  UNL     1      -0.664  -0.543   1.810  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.256  -2.506   1.378  1.00  0.00           H  
HETATM   34  H10 UNL     1       3.681  -2.553   1.505  1.00  0.00           H  
HETATM   35  H11 UNL     1       6.393   1.035  -1.603  1.00  0.00           H  
HETATM   36  H12 UNL     1       7.891   0.252  -1.408  1.00  0.00           H  
HETATM   37  H13 UNL     1       3.898   1.528   0.444  1.00  0.00           H  
HETATM   38  H14 UNL     1       1.034   2.562   1.087  1.00  0.00           H  
HETATM   39  H15 UNL     1       2.003   2.530  -0.483  1.00  0.00           H  
HETATM   40  H16 UNL     1      -0.374   2.615  -0.932  1.00  0.00           H  
HETATM   41  H17 UNL     1       0.332   1.047  -1.474  1.00  0.00           H  
HETATM   42  H18 UNL     1      -0.983   1.628   1.235  1.00  0.00           H  
HETATM   43  H19 UNL     1      -2.121   1.085  -1.444  1.00  0.00           H  
HETATM   44  H20 UNL     1      -3.149   2.872  -0.190  1.00  0.00           H  
HETATM   45  H21 UNL     1      -3.296   1.807   1.267  1.00  0.00           H  
HETATM   46  H22 UNL     1      -5.331   1.147   0.348  1.00  0.00           H  
HETATM   47  H23 UNL     1      -4.934   1.891  -1.231  1.00  0.00           H  
HETATM   48  H24 UNL     1      -3.922   0.019  -2.056  1.00  0.00           H  
HETATM   49  H25 UNL     1      -5.057  -1.776  -1.389  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   20   23
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   19   32
CONECT    6    7    7   16
CONECT    7    8   33
CONECT    8    9    9   34
CONECT    9   10   15
CONECT   10   11
CONECT   11   12   13   13   14
CONECT   11   14
CONECT   12   35   36
CONECT   15   16   16   37
CONECT   16   17
CONECT   17   18   38   39
CONECT   18   19   40   41
CONECT   19   20   42
CONECT   20   21   43
CONECT   21   22   44   45
CONECT   22   23   46   47
CONECT   23   24   48
CONECT   24   49
END

HMDB0251667
     RDKit          3D
Estradiol sulfamate
 49 52  0  0  0  0  0  0  0  0999 V2000
   -3.2596   -0.8133    1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9138   -0.4341   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794   -1.3805   -0.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775   -1.5554   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3286   -0.3572    0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1441   -0.4149    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706   -1.5916    1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688   -1.6332    1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236   -0.5272    0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3228   -0.5224    1.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2672   -0.8900   -0.3202 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.0133    0.5354   -0.9543 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3777   -1.7992    0.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4427   -1.5253   -1.4055 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065    0.6467    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196    0.6774    0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    1.9794    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735    1.6487   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    0.9408    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144    0.9223   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665    1.8281    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478    1.2244   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1606   -0.1246   -0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1913   -1.0098   -0.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8081   -1.8144    1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757   -0.9645    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0096   -0.0795    1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4067   -2.3587   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6375   -0.8851   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507   -1.9286   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867   -2.4335    0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6643   -0.5426    1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -2.5063    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814   -2.5528    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3934    1.0346   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8907    0.2522   -1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980    1.5279    0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345    2.5621    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030    2.5296   -0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3736    2.6147   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320    1.0471   -1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9825    1.6281    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209    1.0854   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488    2.8725   -0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963    1.8066    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3309    1.1474    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9335    1.8907   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9217    0.0193   -2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0574   -1.7765   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
  9 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 20  2  1  0
 23  2  1  0
 19  5  1  0
 16  6  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
 12 35  1  0
 12 36  1  0
 15 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Estradiol sulfamic acid	Generator
Estradiol sulphamate	Generator
Estradiol sulphamic acid	Generator

Chemical Formula

C₁₈H₂₅NO₄S

Average Molecular Weight

351.46

Monoisotopic Molecular Weight

351.150429463

IUPAC Name

14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl sulfamate

Traditional Name

14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl sulfamate

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4=C3C=CC(OS(N)(=O)=O)=C4)C1CCC2O

InChI Identifier

InChI=1S/C18H25NO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,20H,2,4,6-9H2,1H3,(H2,19,21,22)

InChI Key

YXYXCSOJKUAPJI-UHFFFAOYSA-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

17-hydroxysteroid
Hydroxysteroid
Estrane-skeleton
Phenanthrene
Tetralin
Benzenoid
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary alcohol
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
logP	2.8	ALOGPS
logP	2.7	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	10.85	ChemAxon
pKa (Strongest Basic)	-0.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	89.62 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	91.43 m³·mol⁻¹	ChemAxon
Polarizability	38.3 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
DeepCCS	[M-2H]-	216.345	30932474
DeepCCS	[M+Na]+	191.698	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Estradiol sulfamate	CC12CCC3C(CCC4=C3C=CC(OS(N)(=O)=O)=C4)C1CCC2O	4558.2	Standard polar	33892256
Estradiol sulfamate	CC12CCC3C(CCC4=C3C=CC(OS(N)(=O)=O)=C4)C1CCC2O	2925.1	Standard non polar	33892256
Estradiol sulfamate	CC12CCC3C(CCC4=C3C=CC(OS(N)(=O)=O)=C4)C1CCC2O	3230.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Estradiol sulfamate,2TMS,isomer #1	CC12CCC3C4=CC=C(OS(=O)(=O)N[Si](C)(C)C)C=C4CCC3C1CCC2O[Si](C)(C)C	3321.7	Semi standard non polar	33892256
Estradiol sulfamate,2TMS,isomer #1	CC12CCC3C4=CC=C(OS(=O)(=O)N[Si](C)(C)C)C=C4CCC3C1CCC2O[Si](C)(C)C	3314.8	Standard non polar	33892256
Estradiol sulfamate,2TMS,isomer #1	CC12CCC3C4=CC=C(OS(=O)(=O)N[Si](C)(C)C)C=C4CCC3C1CCC2O[Si](C)(C)C	3811.1	Standard polar	33892256
Estradiol sulfamate,2TMS,isomer #2	CC12CCC3C4=CC=C(OS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C4CCC3C1CCC2O	3404.1	Semi standard non polar	33892256
Estradiol sulfamate,2TMS,isomer #2	CC12CCC3C4=CC=C(OS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C4CCC3C1CCC2O	3475.8	Standard non polar	33892256
Estradiol sulfamate,2TMS,isomer #2	CC12CCC3C4=CC=C(OS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C4CCC3C1CCC2O	3990.5	Standard polar	33892256
Estradiol sulfamate,3TMS,isomer #1	CC12CCC3C4=CC=C(OS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C4CCC3C1CCC2O[Si](C)(C)C	3393.2	Semi standard non polar	33892256
Estradiol sulfamate,3TMS,isomer #1	CC12CCC3C4=CC=C(OS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C4CCC3C1CCC2O[Si](C)(C)C	3548.7	Standard non polar	33892256
Estradiol sulfamate,3TMS,isomer #1	CC12CCC3C4=CC=C(OS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C4CCC3C1CCC2O[Si](C)(C)C	3821.6	Standard polar	33892256
Estradiol sulfamate,2TBDMS,isomer #1	CC12CCC3C4=CC=C(OS(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2O[Si](C)(C)C(C)(C)C	3814.5	Semi standard non polar	33892256
Estradiol sulfamate,2TBDMS,isomer #1	CC12CCC3C4=CC=C(OS(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2O[Si](C)(C)C(C)(C)C	3879.2	Standard non polar	33892256
Estradiol sulfamate,2TBDMS,isomer #1	CC12CCC3C4=CC=C(OS(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2O[Si](C)(C)C(C)(C)C	3979.2	Standard polar	33892256
Estradiol sulfamate,2TBDMS,isomer #2	CC12CCC3C4=CC=C(OS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2O	3849.2	Semi standard non polar	33892256
Estradiol sulfamate,2TBDMS,isomer #2	CC12CCC3C4=CC=C(OS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2O	3959.2	Standard non polar	33892256
Estradiol sulfamate,2TBDMS,isomer #2	CC12CCC3C4=CC=C(OS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2O	4136.4	Standard polar	33892256
Estradiol sulfamate,3TBDMS,isomer #1	CC12CCC3C4=CC=C(OS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2O[Si](C)(C)C(C)(C)C	4059.1	Semi standard non polar	33892256
Estradiol sulfamate,3TBDMS,isomer #1	CC12CCC3C4=CC=C(OS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2O[Si](C)(C)C(C)(C)C	4286.4	Standard non polar	33892256
Estradiol sulfamate,3TBDMS,isomer #1	CC12CCC3C4=CC=C(OS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2O[Si](C)(C)C(C)(C)C	4010.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol sulfamate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dr-1179000000-ddfb44f9fbd2560cecef	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol sulfamate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol sulfamate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol sulfamate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol sulfamate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol sulfamate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	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 - Estradiol sulfamate 10V, Positive-QTOF	splash10-0udi-0009000000-3f053a26aa6de1b227ee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol sulfamate 20V, Positive-QTOF	splash10-0kai-0189000000-8c129f9c818290ee43da	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol sulfamate 40V, Positive-QTOF	splash10-0kal-5793000000-c192ce6ec52e34d9fb29	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol sulfamate 10V, Negative-QTOF	splash10-0udi-1009000000-dce410486ac0601acdee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol sulfamate 20V, Negative-QTOF	splash10-0udj-5009000000-f676c7184b37d582399a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol sulfamate 40V, Negative-QTOF	splash10-00di-3943000000-51d207a3243c800928b7	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10800847

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22052720

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Estradiol sulfamate (HMDB0251667)

MOL for HMDB0251667 (Estradiol sulfamate)

3D MOL for HMDB0251667 (Estradiol sulfamate)

3D SDF for HMDB0251667 (Estradiol sulfamate)

3D-SDF for HMDB0251667 (Estradiol sulfamate)

PDB for HMDB0251667 (Estradiol sulfamate)

3D PDB for HMDB0251667 (Estradiol sulfamate)

SMILES for HMDB0251667 (Estradiol sulfamate)

INCHI for HMDB0251667 (Estradiol sulfamate)

Structure for HMDB0251667 (Estradiol sulfamate)

3D Structure for HMDB0251667 (Estradiol sulfamate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra