Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:38:17 UTC

Update Date

2021-09-26 23:04:16 UTC

HMDB ID

HMDB0251969

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Estradiol-17beta-glucuronide

Description

Estradiol-17beta-glucuronide, also known as 17 beta-estradiol glucuronide or E217G CPD, belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Based on a literature review a significant number of articles have been published on Estradiol-17beta-glucuronide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Estradiol-17beta-glucuronide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Estradiol-17beta-glucuronide 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


  Mrv1652309112111382D          

 32 36  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
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220    0.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2392    0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456   -0.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583   -1.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302   -2.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5628   -0.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501    0.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9156    0.7355    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  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  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
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  0  0  0  0
 14 22  1  0  0  0  0
 13 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END

HMDB0251969
     RDKit          3D
Estradiol-17beta-glucuronide
 64 68  0  0  0  0  0  0  0  0999 V2000
    0.1254    1.5938   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1912    0.0983   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274   -0.3413    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943    0.2503    1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064    0.4951   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.4025   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0546    1.2715    0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299    1.2202    0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    0.2796    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5495    0.2127    0.3697 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5035   -0.5900   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075   -0.5222   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5086   -1.5063   -1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696   -1.7809   -1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875   -0.4134   -1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988   -0.5409   -1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324   -1.9755   -1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531   -1.9713   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641   -0.4976   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293   -0.2826    0.8468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105    0.2612    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2759   -0.6619    0.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2512   -0.3292   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3781   -1.2641   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4546   -2.2450    0.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4147   -1.0477   -1.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6974    1.1062   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0693    1.1753   -0.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0784    1.6741    1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5750    0.9171    2.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746    1.5889    0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9532    1.8296    2.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250    1.9317   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743    2.0542    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    1.9642   -1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    0.0567    2.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -1.4251    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9780   -0.4218    1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248    1.2316    1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7027    1.5425   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4808    2.0170    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9669    1.9083    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0085   -0.3537    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0910   -1.3096   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472   -1.0366   -2.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1017   -2.4336   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931   -2.2285   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367   -2.4298   -1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933    0.0322   -2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433   -0.0992   -2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367   -2.6257   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327   -2.3478   -2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848   -2.4337   -0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -2.4269    0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299   -0.1673   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1601    0.4039   -0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7623   -0.4029   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9763   -1.8155   -1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3526    1.7422   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4419    1.5911   -0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4280    2.7320    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5147    1.1550    2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2487    2.4148    0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8413    2.7741    2.3678 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
  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  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 16  2  1  0
 31 21  1  0
 19  2  1  0
 15  5  1  0
 12  6  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  7 41  1  0
  8 42  1  0
 10 43  1  0
 11 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 21 56  1  0
 23 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
M  END


  Mrv1652309112111382D          

 32 36  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
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220    0.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2392    0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456   -0.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583   -1.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302   -2.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5628   -0.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501    0.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9156    0.7355    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  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  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
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  0  0  0  0
 14 22  1  0  0  0  0
 13 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251969

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4=C3C=CC(O)=C4)C1CCC2OC1OC(C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)

> <INCHI_KEY>
MTKNDAQYHASLID-UHFFFAOYSA-N

> <FORMULA>
C24H32O8

> <MOLECULAR_WEIGHT>
448.512

> <EXACT_MASS>
448.20971799

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
48.24171882488822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-({5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl}oxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.2949402206666667

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.321634060221271

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.62746028988149

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686499496639547

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
112.1854

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-({5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl}oxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251969
     RDKit          3D
Estradiol-17beta-glucuronide
 64 68  0  0  0  0  0  0  0  0999 V2000
    0.1254    1.5938   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1912    0.0983   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274   -0.3413    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943    0.2503    1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064    0.4951   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.4025   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0546    1.2715    0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299    1.2202    0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    0.2796    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5495    0.2127    0.3697 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5035   -0.5900   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075   -0.5222   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5086   -1.5063   -1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696   -1.7809   -1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875   -0.4134   -1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988   -0.5409   -1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324   -1.9755   -1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531   -1.9713   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641   -0.4976   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293   -0.2826    0.8468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105    0.2612    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2759   -0.6619    0.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2512   -0.3292   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3781   -1.2641   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4546   -2.2450    0.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4147   -1.0477   -1.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6974    1.1062   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0693    1.1753   -0.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0784    1.6741    1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5750    0.9171    2.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746    1.5889    0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9532    1.8296    2.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250    1.9317   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743    2.0542    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    1.9642   -1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    0.0567    2.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -1.4251    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9780   -0.4218    1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248    1.2316    1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7027    1.5425   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4808    2.0170    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9669    1.9083    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0085   -0.3537    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0910   -1.3096   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472   -1.0366   -2.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1017   -2.4336   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931   -2.2285   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367   -2.4298   -1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933    0.0322   -2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433   -0.0992   -2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367   -2.6257   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327   -2.3478   -2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848   -2.4337   -0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -2.4269    0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299   -0.1673   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1601    0.4039   -0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7623   -0.4029   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9763   -1.8155   -1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3526    1.7422   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4419    1.5911   -0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4280    2.7320    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5147    1.1550    2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2487    2.4148    0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8413    2.7741    2.3678 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
  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  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 16  2  1  0
 31 21  1  0
 19  2  1  0
 15  5  1  0
 12  6  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  7 41  1  0
  8 42  1  0
 10 43  1  0
 11 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 21 56  1  0
 23 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  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      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.988   0.157   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.513   0.368   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.458  -0.848   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.878  -2.275   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.353  -2.485   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      14.823  -3.490   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      16.349  -3.280   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      14.243  -4.917   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      15.984  -0.637   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      14.094   1.794   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      11.043   1.373   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    7   24                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    2   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   23                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   15                                                            
CONECT   22   14                                                            
CONECT   23   13                                                            
CONECT   24    6   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26    5   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   26                                                       
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

COMPND    HMDB0251969
HETATM    1  C1  UNL     1       0.125   1.594  -0.197  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.191   0.098  -0.081  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.927  -0.341   1.160  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.294   0.250   1.193  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.906   0.495  -0.167  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.372   0.402  -0.043  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.055   1.272   0.795  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.430   1.220   0.941  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.153   0.280   0.235  1.00  0.00           C  
HETATM   10  O1  UNL     1       8.550   0.213   0.370  1.00  0.00           O  
HETATM   11  C10 UNL     1       6.504  -0.590  -0.599  1.00  0.00           C  
HETATM   12  C11 UNL     1       5.108  -0.522  -0.734  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.509  -1.506  -1.657  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.070  -1.781  -1.201  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.387  -0.413  -1.223  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.899  -0.541  -1.261  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.432  -1.975  -1.156  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.853  -1.971  -0.395  1.00  0.00           C  
HETATM   19  C18 UNL     1      -1.164  -0.498  -0.206  1.00  0.00           C  
HETATM   20  O2  UNL     1      -2.029  -0.283   0.847  1.00  0.00           O  
HETATM   21  C19 UNL     1      -3.210   0.261   0.350  1.00  0.00           C  
HETATM   22  O3  UNL     1      -4.276  -0.662   0.509  1.00  0.00           O  
HETATM   23  C20 UNL     1      -5.251  -0.329  -0.443  1.00  0.00           C  
HETATM   24  C21 UNL     1      -6.378  -1.264  -0.432  1.00  0.00           C  
HETATM   25  O4  UNL     1      -6.455  -2.245   0.341  1.00  0.00           O  
HETATM   26  O5  UNL     1      -7.415  -1.048  -1.328  1.00  0.00           O  
HETATM   27  C22 UNL     1      -5.697   1.106  -0.232  1.00  0.00           C  
HETATM   28  O6  UNL     1      -7.069   1.175  -0.162  1.00  0.00           O  
HETATM   29  C23 UNL     1      -5.078   1.674   1.042  1.00  0.00           C  
HETATM   30  O7  UNL     1      -5.575   0.917   2.105  1.00  0.00           O  
HETATM   31  C24 UNL     1      -3.575   1.589   0.951  1.00  0.00           C  
HETATM   32  O8  UNL     1      -2.953   1.830   2.157  1.00  0.00           O  
HETATM   33  H1  UNL     1      -0.925   1.932  -0.094  1.00  0.00           H  
HETATM   34  H2  UNL     1       0.674   2.054   0.650  1.00  0.00           H  
HETATM   35  H3  UNL     1       0.451   1.964  -1.191  1.00  0.00           H  
HETATM   36  H4  UNL     1       0.371   0.057   2.053  1.00  0.00           H  
HETATM   37  H5  UNL     1       0.973  -1.425   1.221  1.00  0.00           H  
HETATM   38  H6  UNL     1       2.978  -0.422   1.761  1.00  0.00           H  
HETATM   39  H7  UNL     1       2.325   1.232   1.740  1.00  0.00           H  
HETATM   40  H8  UNL     1       2.703   1.543  -0.518  1.00  0.00           H  
HETATM   41  H9  UNL     1       4.481   2.017   1.354  1.00  0.00           H  
HETATM   42  H10 UNL     1       6.967   1.908   1.604  1.00  0.00           H  
HETATM   43  H11 UNL     1       9.008  -0.354   1.053  1.00  0.00           H  
HETATM   44  H12 UNL     1       7.091  -1.310  -1.135  1.00  0.00           H  
HETATM   45  H13 UNL     1       4.447  -1.037  -2.669  1.00  0.00           H  
HETATM   46  H14 UNL     1       5.102  -2.434  -1.710  1.00  0.00           H  
HETATM   47  H15 UNL     1       3.093  -2.229  -0.206  1.00  0.00           H  
HETATM   48  H16 UNL     1       2.637  -2.430  -1.961  1.00  0.00           H  
HETATM   49  H17 UNL     1       2.693   0.032  -2.216  1.00  0.00           H  
HETATM   50  H18 UNL     1       0.443  -0.099  -2.171  1.00  0.00           H  
HETATM   51  H19 UNL     1       1.137  -2.626  -0.601  1.00  0.00           H  
HETATM   52  H20 UNL     1       0.233  -2.348  -2.182  1.00  0.00           H  
HETATM   53  H21 UNL     1      -1.685  -2.434  -0.974  1.00  0.00           H  
HETATM   54  H22 UNL     1      -0.773  -2.427   0.613  1.00  0.00           H  
HETATM   55  H23 UNL     1      -1.630  -0.167  -1.142  1.00  0.00           H  
HETATM   56  H24 UNL     1      -3.160   0.404  -0.759  1.00  0.00           H  
HETATM   57  H25 UNL     1      -4.762  -0.403  -1.441  1.00  0.00           H  
HETATM   58  H26 UNL     1      -7.976  -1.815  -1.703  1.00  0.00           H  
HETATM   59  H27 UNL     1      -5.353   1.742  -1.076  1.00  0.00           H  
HETATM   60  H28 UNL     1      -7.442   1.591  -0.970  1.00  0.00           H  
HETATM   61  H29 UNL     1      -5.428   2.732   1.096  1.00  0.00           H  
HETATM   62  H30 UNL     1      -6.515   1.155   2.228  1.00  0.00           H  
HETATM   63  H31 UNL     1      -3.249   2.415   0.257  1.00  0.00           H  
HETATM   64  H32 UNL     1      -2.841   2.774   2.368  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   16   19
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   15   40
CONECT    6    7    7   12
CONECT    7    8   41
CONECT    8    9    9   42
CONECT    9   10   11
CONECT   10   43
CONECT   11   12   12   44
CONECT   12   13
CONECT   13   14   45   46
CONECT   14   15   47   48
CONECT   15   16   49
CONECT   16   17   50
CONECT   17   18   51   52
CONECT   18   19   53   54
CONECT   19   20   55
CONECT   20   21
CONECT   21   22   31   56
CONECT   22   23
CONECT   23   24   27   57
CONECT   24   25   25   26
CONECT   26   58
CONECT   27   28   29   59
CONECT   28   60
CONECT   29   30   31   61
CONECT   30   62
CONECT   31   32   63
CONECT   32   64
END

HMDB0251969
     RDKit          3D
Estradiol-17beta-glucuronide
 64 68  0  0  0  0  0  0  0  0999 V2000
    0.1254    1.5938   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1912    0.0983   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274   -0.3413    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943    0.2503    1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064    0.4951   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.4025   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0546    1.2715    0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299    1.2202    0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    0.2796    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5495    0.2127    0.3697 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5035   -0.5900   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075   -0.5222   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5086   -1.5063   -1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696   -1.7809   -1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875   -0.4134   -1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988   -0.5409   -1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324   -1.9755   -1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531   -1.9713   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641   -0.4976   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293   -0.2826    0.8468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105    0.2612    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2759   -0.6619    0.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2512   -0.3292   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3781   -1.2641   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4546   -2.2450    0.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4147   -1.0477   -1.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6974    1.1062   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0693    1.1753   -0.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0784    1.6741    1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5750    0.9171    2.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746    1.5889    0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9532    1.8296    2.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250    1.9317   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743    2.0542    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    1.9642   -1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    0.0567    2.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -1.4251    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9780   -0.4218    1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248    1.2316    1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7027    1.5425   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4808    2.0170    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9669    1.9083    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0085   -0.3537    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0910   -1.3096   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472   -1.0366   -2.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1017   -2.4336   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931   -2.2285   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367   -2.4298   -1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933    0.0322   -2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433   -0.0992   -2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367   -2.6257   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327   -2.3478   -2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848   -2.4337   -0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -2.4269    0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299   -0.1673   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1601    0.4039   -0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7623   -0.4029   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9763   -1.8155   -1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3526    1.7422   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4419    1.5911   -0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4280    2.7320    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5147    1.1550    2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2487    2.4148    0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8413    2.7741    2.3678 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
  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  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 16  2  1  0
 31 21  1  0
 19  2  1  0
 15  5  1  0
 12  6  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  7 41  1  0
  8 42  1  0
 10 43  1  0
 11 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 21 56  1  0
 23 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Estradiol-17b-glucuronide	Generator
Estradiol-17β-glucuronide	Generator
17 beta-Estradiol glucuronide	MeSH
Estradiol-17beta-D-glucuronide	MeSH
Oestradiol-17beta-glucuronide	MeSH
e217g CPD	MeSH
17beta-Estradiol-17-(beta-D-glucuronide)	MeSH
Betaestradiol 17-(beta-D-glucuronide)	MeSH
Estradiol-17 beta-glucuronide	MeSH
e(2)17g CPD	MeSH
Estradiol-17 beta-glucuronide, monosodium salt	MeSH

Chemical Formula

C₂₄H₃₂O₈

Average Molecular Weight

448.512

Monoisotopic Molecular Weight

448.20971799

IUPAC Name

3,4,5-trihydroxy-6-({5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl}oxy)oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-({5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl}oxy)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4=C3C=CC(O)=C4)C1CCC2OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)

InChI Key

MTKNDAQYHASLID-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Estrogen-skeleton
3-hydroxysteroid
Estrane-skeleton
Hydroxysteroid
1-o-glucuronide
O-glucuronide
Phenanthrene
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Tetralin
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Pyran
Benzenoid
Oxane
Monosaccharide
Hydroxy acid
Secondary alcohol
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Carboxylic acid
Acetal
Monocarboxylic acid or derivatives
Oxacycle
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.05	ALOGPS
logP	2.29	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.63	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	112.19 m³·mol⁻¹	ChemAxon
Polarizability	48.24 Å³	ChemAxon
Number of Rings	5	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]-	235.25	30932474
DeepCCS	[M+Na]+	210.767	30932474
AllCCS	[M+H]+	207.1	32859911
AllCCS	[M+H-H2O]+	205.3	32859911
AllCCS	[M+NH4]+	208.7	32859911
AllCCS	[M+Na]+	209.2	32859911
AllCCS	[M-H]-	195.4	32859911
AllCCS	[M+Na-2H]-	196.1	32859911
AllCCS	[M+HCOO]-	197.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Estradiol-17beta-glucuronide	CC12CCC3C(CCC4=C3C=CC(O)=C4)C1CCC2OC1OC(C(O)C(O)C1O)C(O)=O	3777.4	Standard polar	33892256
Estradiol-17beta-glucuronide	CC12CCC3C(CCC4=C3C=CC(O)=C4)C1CCC2OC1OC(C(O)C(O)C1O)C(O)=O	3923.0	Standard non polar	33892256
Estradiol-17beta-glucuronide	CC12CCC3C(CCC4=C3C=CC(O)=C4)C1CCC2OC1OC(C(O)C(O)C1O)C(O)=O	4157.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bu0-9357400000-a40aa98df5877f9c89c2	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-glucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-glucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-glucuronide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-glucuronide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-glucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-glucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-glucuronide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-glucuronide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-glucuronide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-glucuronide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-glucuronide GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-glucuronide GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-glucuronide GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-glucuronide GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17beta-glucuronide GC-MS (TMS_3_8) - 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-17beta-glucuronide 10V, Positive-QTOF	splash10-0002-0040900000-2e96e1c4534bfc15242f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol-17beta-glucuronide 20V, Positive-QTOF	splash10-0a4i-0290000000-81f1896673a5f14e2fad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol-17beta-glucuronide 40V, Positive-QTOF	splash10-0c0a-0940000000-70ab72e0214ce2d0da56	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol-17beta-glucuronide 10V, Negative-QTOF	splash10-0002-0000900000-171f1909c1291855dead	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol-17beta-glucuronide 20V, Negative-QTOF	splash10-0002-5433900000-e72c1b68434bbea865c0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol-17beta-glucuronide 40V, Negative-QTOF	splash10-0a4i-9362300000-b03b1fdfab214fe9803d	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

3685675

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4487906

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-17beta-glucuronide (HMDB0251969)

MOL for HMDB0251969 (Estradiol-17beta-glucuronide)

3D MOL for HMDB0251969 (Estradiol-17beta-glucuronide)

3D SDF for HMDB0251969 (Estradiol-17beta-glucuronide)

3D-SDF for HMDB0251969 (Estradiol-17beta-glucuronide)

PDB for HMDB0251969 (Estradiol-17beta-glucuronide)

3D PDB for HMDB0251969 (Estradiol-17beta-glucuronide)

SMILES for HMDB0251969 (Estradiol-17beta-glucuronide)

INCHI for HMDB0251969 (Estradiol-17beta-glucuronide)

Structure for HMDB0251969 (Estradiol-17beta-glucuronide)

3D Structure for HMDB0251969 (Estradiol-17beta-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra