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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:38:06 UTC

Update Date

2021-09-26 23:04:16 UTC

HMDB ID

HMDB0251966

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Estradiol valerate

Description

Altadiol belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. Altadiol is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Estradiol valerate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Estradiol valerate 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


  Mrv1533004251511492D          

 26 29  0  0  0  0            999 V2000
    6.9960   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8538   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8538   -1.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -2.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3690   -1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1760   -1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5885   -1.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3955   -1.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9475   -1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7545   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0094   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8164   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0713   -3.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8783   -3.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5193   -3.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7123   -3.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4574   -2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6504   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0984   -3.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2914   -3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0365   -2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4234   -2.9762    0.0000 C   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  2  0  0  0  0
  5  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
 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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 25  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0251966
     RDKit          3D
Estradiol valerate
 58 61  0  0  0  0  0  0  0  0999 V2000
    7.4862    1.2638    0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863    0.3028   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9432    0.4494   -0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8730    0.2084    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    0.3248   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    0.6073   -1.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    0.1539    0.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490    0.2617   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508    1.3706    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184    0.7556    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118   -0.7293    0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411   -1.3851    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014   -1.2309    1.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4522   -1.3247    1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7094   -0.1684    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7714    0.6509    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0050    1.7400   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0771    2.5773    0.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1321    1.9419   -1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0549    1.1245   -1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8509    0.0516   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7400   -0.9149   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875   -0.4204   -1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4670   -1.2820   -1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312   -0.9776   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0839   -2.1507    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746    0.8506    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0079    2.2623    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5735    1.4718    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0590    0.5246   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4635   -0.7165    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8548    1.3729   -1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8933   -0.3899   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263    0.8395    0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795   -0.8518    0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517    0.5127   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504    1.8869    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329    2.1608   -0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8978    1.1682    0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213    0.9973    2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.2244    1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970   -2.4886    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315   -2.0022    2.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484   -0.2251    2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5484   -2.2436    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1349   -1.3665    2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4800    0.5162    1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7048    2.4076    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3028    2.7839   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597    1.2692   -2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055   -1.8156   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847    0.6571   -1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613   -0.5837   -2.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375   -1.2293   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444   -2.3376   -1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171   -2.0525   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873   -3.0982   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831   -2.2565    1.3180 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25  8  1  0
 25 11  1  0
 22 12  1  0
 21 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 16 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
M  END


  Mrv1533004251511492D          

 26 29  0  0  0  0            999 V2000
    6.9960   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8538   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8538   -1.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -2.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3690   -1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1760   -1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5885   -1.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3955   -1.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9475   -1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7545   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0094   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8164   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0713   -3.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8783   -3.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5193   -3.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7123   -3.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4574   -2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6504   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0984   -3.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2914   -3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0365   -2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4234   -2.9762    0.0000 C   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  2  0  0  0  0
  5  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
 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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 25  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251966

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(=O)OC1CCC2C3CCC4=CC(O)=CC=C4C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3

> <INCHI_KEY>
RSEPBGGWRJCQGY-UHFFFAOYSA-N

> <FORMULA>
C23H32O3

> <MOLECULAR_WEIGHT>
356.506

> <EXACT_MASS>
356.23514489

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
42.61650351498288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl pentanoate

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.776299915666668

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.327060684990943

> <JCHEM_PKA_STRONGEST_BASIC>
-5.448288518230446

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
102.88509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251966
     RDKit          3D
Estradiol valerate
 58 61  0  0  0  0  0  0  0  0999 V2000
    7.4862    1.2638    0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863    0.3028   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9432    0.4494   -0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8730    0.2084    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    0.3248   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    0.6073   -1.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    0.1539    0.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490    0.2617   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508    1.3706    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184    0.7556    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118   -0.7293    0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411   -1.3851    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014   -1.2309    1.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4522   -1.3247    1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7094   -0.1684    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7714    0.6509    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0050    1.7400   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0771    2.5773    0.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1321    1.9419   -1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0549    1.1245   -1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8509    0.0516   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7400   -0.9149   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875   -0.4204   -1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4670   -1.2820   -1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312   -0.9776   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0839   -2.1507    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746    0.8506    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0079    2.2623    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5735    1.4718    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0590    0.5246   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4635   -0.7165    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8548    1.3729   -1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8933   -0.3899   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263    0.8395    0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795   -0.8518    0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517    0.5127   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504    1.8869    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329    2.1608   -0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8978    1.1682    0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213    0.9973    2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.2244    1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970   -2.4886    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315   -2.0022    2.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484   -0.2251    2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5484   -2.2436    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1349   -1.3665    2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4800    0.5162    1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7048    2.4076    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3028    2.7839   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597    1.2692   -2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055   -1.8156   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847    0.6571   -1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613   -0.5837   -2.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375   -1.2293   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444   -2.3376   -1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171   -2.0525   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873   -3.0982   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831   -2.2565    1.3180 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25  8  1  0
 25 11  1  0
 22 12  1  0
 21 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 16 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      13.059  -3.899   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.393  -4.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.726  -3.899   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.060  -4.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.394  -3.899   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      18.394  -2.359   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      19.728  -4.669   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      21.061  -3.899   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.222  -2.367   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.729  -2.047   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.499  -3.381   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.005  -3.701   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.035  -2.556   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.542  -2.877   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.018  -4.341   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.524  -4.661   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.000  -6.126   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      31.506  -6.446   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      28.969  -7.271   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.463  -6.950   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.987  -5.486   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.481  -5.166   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.450  -6.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.944  -5.990   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.468  -4.525   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.324  -5.556   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   25                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   25                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   15   22                                                  
CONECT   22   21   12   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    8   11   26                                             
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0251966
HETATM    1  C1  UNL     1       7.486   1.264   0.863  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.286   0.303  -0.266  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.943   0.449  -0.947  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.873   0.208   0.056  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.505   0.325  -0.496  1.00  0.00           C  
HETATM    6  O1  UNL     1       3.422   0.607  -1.719  1.00  0.00           O  
HETATM    7  O2  UNL     1       2.352   0.154   0.202  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.049   0.262  -0.310  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.251   1.371   0.319  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.918   0.756   1.020  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.812  -0.729   0.874  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.141  -1.385   0.547  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.001  -1.231   1.771  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.452  -1.325   1.359  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.709  -0.168   0.479  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.771   0.651   0.716  1.00  0.00           C  
HETATM   17  C15 UNL     1      -6.005   1.740  -0.110  1.00  0.00           C  
HETATM   18  O3  UNL     1      -7.077   2.577   0.119  1.00  0.00           O  
HETATM   19  C16 UNL     1      -5.132   1.942  -1.151  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.055   1.124  -1.404  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.851   0.052  -0.566  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.740  -0.915  -0.719  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.688  -0.420  -1.685  1.00  0.00           C  
HETATM   24  C21 UNL     1      -0.467  -1.282  -1.502  1.00  0.00           C  
HETATM   25  C22 UNL     1       0.231  -0.978  -0.178  1.00  0.00           C  
HETATM   26  C23 UNL     1       1.084  -2.151   0.203  1.00  0.00           C  
HETATM   27  H1  UNL     1       7.175   0.851   1.846  1.00  0.00           H  
HETATM   28  H2  UNL     1       7.008   2.262   0.674  1.00  0.00           H  
HETATM   29  H3  UNL     1       8.574   1.472   0.953  1.00  0.00           H  
HETATM   30  H4  UNL     1       8.059   0.525  -1.034  1.00  0.00           H  
HETATM   31  H5  UNL     1       7.464  -0.717   0.101  1.00  0.00           H  
HETATM   32  H6  UNL     1       5.855   1.373  -1.514  1.00  0.00           H  
HETATM   33  H7  UNL     1       5.893  -0.390  -1.698  1.00  0.00           H  
HETATM   34  H8  UNL     1       4.926   0.840   0.949  1.00  0.00           H  
HETATM   35  H9  UNL     1       4.980  -0.852   0.422  1.00  0.00           H  
HETATM   36  H10 UNL     1       1.152   0.513  -1.391  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.950   1.887   1.040  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.033   2.161  -0.409  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.898   1.168   0.722  1.00  0.00           H  
HETATM   40  H14 UNL     1      -0.821   0.997   2.119  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.467  -1.224   1.813  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.897  -2.489   0.486  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.732  -2.002   2.522  1.00  0.00           H  
HETATM   44  H18 UNL     1      -2.848  -0.225   2.225  1.00  0.00           H  
HETATM   45  H19 UNL     1      -4.548  -2.244   0.721  1.00  0.00           H  
HETATM   46  H20 UNL     1      -5.135  -1.367   2.231  1.00  0.00           H  
HETATM   47  H21 UNL     1      -6.480   0.516   1.532  1.00  0.00           H  
HETATM   48  H22 UNL     1      -7.705   2.408   0.891  1.00  0.00           H  
HETATM   49  H23 UNL     1      -5.303   2.784  -1.799  1.00  0.00           H  
HETATM   50  H24 UNL     1      -3.360   1.269  -2.217  1.00  0.00           H  
HETATM   51  H25 UNL     1      -3.205  -1.816  -1.222  1.00  0.00           H  
HETATM   52  H26 UNL     1      -1.485   0.657  -1.588  1.00  0.00           H  
HETATM   53  H27 UNL     1      -2.061  -0.584  -2.715  1.00  0.00           H  
HETATM   54  H28 UNL     1       0.237  -1.229  -2.358  1.00  0.00           H  
HETATM   55  H29 UNL     1      -0.844  -2.338  -1.391  1.00  0.00           H  
HETATM   56  H30 UNL     1       2.117  -2.052  -0.175  1.00  0.00           H  
HETATM   57  H31 UNL     1       0.687  -3.098  -0.226  1.00  0.00           H  
HETATM   58  H32 UNL     1       1.083  -2.257   1.318  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   25   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   25   41
CONECT   12   13   22   42
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16   16   21
CONECT   16   17   47
CONECT   17   18   19   19
CONECT   18   48
CONECT   19   20   49
CONECT   20   21   21   50
CONECT   21   22
CONECT   22   23   51
CONECT   23   24   52   53
CONECT   24   25   54   55
CONECT   25   26
CONECT   26   56   57   58
END

HMDB0251966
     RDKit          3D
Estradiol valerate
 58 61  0  0  0  0  0  0  0  0999 V2000
    7.4862    1.2638    0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863    0.3028   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9432    0.4494   -0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8730    0.2084    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    0.3248   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    0.6073   -1.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    0.1539    0.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490    0.2617   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508    1.3706    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184    0.7556    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118   -0.7293    0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411   -1.3851    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014   -1.2309    1.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4522   -1.3247    1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7094   -0.1684    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7714    0.6509    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0050    1.7400   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0771    2.5773    0.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1321    1.9419   -1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0549    1.1245   -1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8509    0.0516   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7400   -0.9149   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875   -0.4204   -1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4670   -1.2820   -1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312   -0.9776   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0839   -2.1507    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746    0.8506    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0079    2.2623    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5735    1.4718    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0590    0.5246   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4635   -0.7165    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8548    1.3729   -1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8933   -0.3899   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263    0.8395    0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795   -0.8518    0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517    0.5127   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504    1.8869    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329    2.1608   -0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8978    1.1682    0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213    0.9973    2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.2244    1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970   -2.4886    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315   -2.0022    2.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484   -0.2251    2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5484   -2.2436    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1349   -1.3665    2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4800    0.5162    1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7048    2.4076    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3028    2.7839   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597    1.2692   -2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055   -1.8156   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847    0.6571   -1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613   -0.5837   -2.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375   -1.2293   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444   -2.3376   -1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171   -2.0525   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873   -3.0982   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831   -2.2565    1.3180 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  8 36  1  0
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  9 38  1  0
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 18 48  1  0
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 24 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl pentanoic acid	Generator

Chemical Formula

C₂₃H₃₂O₃

Average Molecular Weight

356.506

Monoisotopic Molecular Weight

356.23514489

IUPAC Name

5-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl pentanoate

Traditional Name

5-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl pentanoate

CAS Registry Number

Not Available

SMILES

CCCCC(=O)OC1CCC2C3CCC4=CC(O)=CC=C4C3CCC12C

InChI Identifier

InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3

InChI Key

RSEPBGGWRJCQGY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
Estrogen-skeleton
3-hydroxysteroid
Estrane-skeleton
Hydroxysteroid
Phenanthrene
Tetralin
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Hydrocarbon derivative
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

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	5.28	ALOGPS
logP	5.78	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	10.33	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	102.89 m³·mol⁻¹	ChemAxon
Polarizability	42.62 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]-	220.593	30932474
DeepCCS	[M+Na]+	195.834	30932474
AllCCS	[M+H]+	192.3	32859911
AllCCS	[M+H-H2O]+	190.0	32859911
AllCCS	[M+NH4]+	194.5	32859911
AllCCS	[M+Na]+	195.1	32859911
AllCCS	[M-H]-	185.7	32859911
AllCCS	[M+Na-2H]-	186.2	32859911
AllCCS	[M+HCOO]-	186.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Estradiol valerate	CCCCC(=O)OC1CCC2C3CCC4=CC(O)=CC=C4C3CCC12C	3334.9	Standard polar	33892256
Estradiol valerate	CCCCC(=O)OC1CCC2C3CCC4=CC(O)=CC=C4C3CCC12C	2962.8	Standard non polar	33892256
Estradiol valerate	CCCCC(=O)OC1CCC2C3CCC4=CC(O)=CC=C4C3CCC12C	3054.2	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 valerate GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-5492000000-b18abb52d4909cb0ac97	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol valerate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol valerate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol valerate GC-MS (TBDMS_1_1) - 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 valerate 10V, Positive-QTOF	splash10-0a4i-0069000000-2aa4c54f5bbdcc36cca6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol valerate 20V, Positive-QTOF	splash10-0a4i-1293000000-a70f441b4c5d7cac27b4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol valerate 40V, Positive-QTOF	splash10-01r6-6920000000-92f178b0c90fb6ad8cf4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol valerate 10V, Negative-QTOF	splash10-0a4i-0009000000-a156d834e2e594785bce	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol valerate 20V, Negative-QTOF	splash10-0a4i-0029000000-fdaa283cd83fe89b3e0b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol valerate 40V, Negative-QTOF	splash10-0cdi-9000000000-1eb86137a491ddd564a2	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Estradiol valerate

METLIN ID

Not Available

PubChem Compound

3267

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 valerate (HMDB0251966)

MOL for HMDB0251966 (Estradiol valerate)

3D MOL for HMDB0251966 (Estradiol valerate)

3D SDF for HMDB0251966 (Estradiol valerate)

3D-SDF for HMDB0251966 (Estradiol valerate)

PDB for HMDB0251966 (Estradiol valerate)

3D PDB for HMDB0251966 (Estradiol valerate)

SMILES for HMDB0251966 (Estradiol valerate)

INCHI for HMDB0251966 (Estradiol valerate)

Structure for HMDB0251966 (Estradiol valerate)

3D Structure for HMDB0251966 (Estradiol valerate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra