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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:37:55 UTC

Update Date

2021-09-26 23:04:16 UTC

HMDB ID

HMDB0251963

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Estradiol dipropionate

Description

15-methyl-5-(propanoyloxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl propanoate 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. 15-methyl-5-(propanoyloxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl propanoate 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 dipropionate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Estradiol dipropionate 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

  Mrv1533004191514552D          

 28 31  0  0  0  0            999 V2000
    0.4211   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -2.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0458   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5140   -0.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8580   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1383    0.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  6 27  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0251963
     RDKit          3D
Estradiol dipropionate
 60 63  0  0  0  0  0  0  0  0999 V2000
    8.8648   -0.3029    0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1516   -0.0739   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922   -0.2440   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2324   -0.5292    0.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7732   -0.0973   -1.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4119   -0.2633   -1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8414   -1.5117   -1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858   -1.6347   -1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -0.5560   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    0.6937   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    0.8300   -0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379    1.8484   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    1.4500    0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    0.0357    0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -0.7125   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910   -0.2786   -1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037    0.4948   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4100    0.0430    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1285   -1.2813   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4586    1.0254    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7077    0.4438    0.8105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8024    0.9071    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6226    1.8540   -0.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1415    0.2994    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3743   -0.6145   -0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9061    1.6652    1.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334    0.7581    2.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -0.1689    1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1990   -1.3608    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1374   -0.0972    1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7412    0.3602    0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823   -0.8239   -1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3679    0.9612   -0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613   -2.3544   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0674   -2.6305   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1147    1.7851   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542    2.3323   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863    2.6592    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4198    2.1657    0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8791    1.7097    1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6031   -0.5078    1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351   -1.7842   -0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195    0.3652   -2.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184   -1.1559   -2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931    0.3366   -1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6337    1.6121   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1954   -1.1061   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176   -1.9869    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844   -1.7858   -1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465    1.8351   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9117    1.1256    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1625   -0.2660    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7454   -1.5255   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9128   -0.1091   -1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4359   -0.8605   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7091    1.7293    2.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779    2.7126    1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509    1.3306    2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858    0.1942    3.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5278   -1.2176    1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  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  2  0
 10 12  1  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
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 20 26  1  0
 26 27  1  0
 27 28  1  0
 11  6  1  0
 28 14  1  0
 15  9  1  0
 28 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  7 34  1  0
  8 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 27 59  1  0
 28 60  1  0
M  END

  Mrv1533004191514552D          

 28 31  0  0  0  0            999 V2000
    0.4211   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -2.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0458   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5140   -0.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8580   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1383    0.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  6 27  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251963

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)OC1CCC2C3CCC4=CC(OC(=O)CC)=CC=C4C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h7,9,14,18-21H,4-6,8,10-13H2,1-3H3

> <INCHI_KEY>
JQIYNMYZKRGDFK-UHFFFAOYSA-N

> <FORMULA>
C24H32O4

> <MOLECULAR_WEIGHT>
384.516

> <EXACT_MASS>
384.23005951

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
44.83796663705242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15-methyl-5-(propanoyloxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl propanoate

> <ALOGPS_LOGP>
5.49

> <JCHEM_LOGP>
5.498524728666667

> <ALOGPS_LOGS>
-6.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.8019472308002875

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
107.46150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
estradiol dipropionate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251963
     RDKit          3D
Estradiol dipropionate
 60 63  0  0  0  0  0  0  0  0999 V2000
    8.8648   -0.3029    0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1516   -0.0739   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922   -0.2440   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2324   -0.5292    0.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7732   -0.0973   -1.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4119   -0.2633   -1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8414   -1.5117   -1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858   -1.6347   -1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -0.5560   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    0.6937   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    0.8300   -0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379    1.8484   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    1.4500    0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    0.0357    0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -0.7125   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910   -0.2786   -1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037    0.4948   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4100    0.0430    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1285   -1.2813   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4586    1.0254    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7077    0.4438    0.8105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8024    0.9071    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6226    1.8540   -0.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1415    0.2994    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3743   -0.6145   -0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9061    1.6652    1.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334    0.7581    2.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -0.1689    1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1990   -1.3608    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1374   -0.0972    1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7412    0.3602    0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823   -0.8239   -1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3679    0.9612   -0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613   -2.3544   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0674   -2.6305   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1147    1.7851   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542    2.3323   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863    2.6592    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4198    2.1657    0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8791    1.7097    1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6031   -0.5078    1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351   -1.7842   -0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195    0.3652   -2.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184   -1.1559   -2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931    0.3366   -1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6337    1.6121   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1954   -1.1061   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176   -1.9869    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844   -1.7858   -1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465    1.8351   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9117    1.1256    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1625   -0.2660    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7454   -1.5255   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9128   -0.1091   -1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4359   -0.8605   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7091    1.7293    2.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779    2.7126    1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509    1.3306    2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858    0.1942    3.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5278   -1.2176    1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  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  2  0
 10 12  1  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
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 20 26  1  0
 26 27  1  0
 27 28  1  0
 11  6  1  0
 28 14  1  0
 15  9  1  0
 28 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  7 34  1  0
  8 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 27 59  1  0
 28 60  1  0
M  END

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       0.786  -6.657   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.676  -4.226   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.782  -5.863   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      16.886  -1.622   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      15.893  -0.445   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      18.402  -1.351   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.925   0.097   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   27                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   27                                                  
CONECT   10    9   11   24                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   23                                                  
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                                                            
CONECT   21   15   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   13   24                                                  
CONECT   24   23   10   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    6    9   28                                             
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0251963
HETATM    1  C1  UNL     1       8.865  -0.303   0.670  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.152  -0.074  -0.655  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.692  -0.244  -0.416  1.00  0.00           C  
HETATM    4  O1  UNL     1       6.232  -0.529   0.728  1.00  0.00           O  
HETATM    5  O2  UNL     1       5.773  -0.097  -1.439  1.00  0.00           O  
HETATM    6  C4  UNL     1       4.412  -0.263  -1.183  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.841  -1.512  -1.309  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.486  -1.635  -1.045  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.719  -0.556  -0.669  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.279   0.694  -0.540  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.627   0.830  -0.800  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.438   1.848  -0.134  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.451   1.450   0.911  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.003   0.036   0.888  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.278  -0.712  -0.393  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.591  -0.279  -1.541  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.804   0.495  -1.140  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.410   0.043   0.150  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.129  -1.281  -0.139  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.459   1.025   0.617  1.00  0.00           C  
HETATM   21  O3  UNL     1      -4.708   0.444   0.810  1.00  0.00           O  
HETATM   22  C19 UNL     1      -5.802   0.907   0.106  1.00  0.00           C  
HETATM   23  O4  UNL     1      -5.623   1.854  -0.697  1.00  0.00           O  
HETATM   24  C20 UNL     1      -7.142   0.299   0.299  1.00  0.00           C  
HETATM   25  C21 UNL     1      -7.374  -0.615  -0.906  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.906   1.665   1.874  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.833   0.758   2.386  1.00  0.00           C  
HETATM   28  C24 UNL     1      -1.443  -0.169   1.260  1.00  0.00           C  
HETATM   29  H1  UNL     1       9.199  -1.361   0.709  1.00  0.00           H  
HETATM   30  H2  UNL     1       8.137  -0.097   1.508  1.00  0.00           H  
HETATM   31  H3  UNL     1       9.741   0.360   0.709  1.00  0.00           H  
HETATM   32  H4  UNL     1       8.482  -0.824  -1.419  1.00  0.00           H  
HETATM   33  H5  UNL     1       8.368   0.961  -0.976  1.00  0.00           H  
HETATM   34  H6  UNL     1       4.461  -2.354  -1.608  1.00  0.00           H  
HETATM   35  H7  UNL     1       2.067  -2.630  -1.154  1.00  0.00           H  
HETATM   36  H8  UNL     1       4.115   1.785  -0.714  1.00  0.00           H  
HETATM   37  H9  UNL     1       0.954   2.332  -1.022  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.086   2.659   0.292  1.00  0.00           H  
HETATM   39  H11 UNL     1      -0.420   2.166   0.819  1.00  0.00           H  
HETATM   40  H12 UNL     1       0.879   1.710   1.925  1.00  0.00           H  
HETATM   41  H13 UNL     1       0.603  -0.508   1.676  1.00  0.00           H  
HETATM   42  H14 UNL     1       0.035  -1.784  -0.186  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.020   0.365  -2.273  1.00  0.00           H  
HETATM   44  H16 UNL     1      -0.918  -1.156  -2.141  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.593   0.337  -1.934  1.00  0.00           H  
HETATM   46  H18 UNL     1      -1.634   1.612  -1.174  1.00  0.00           H  
HETATM   47  H19 UNL     1      -4.195  -1.106  -0.397  1.00  0.00           H  
HETATM   48  H20 UNL     1      -3.018  -1.987   0.711  1.00  0.00           H  
HETATM   49  H21 UNL     1      -2.684  -1.786  -1.025  1.00  0.00           H  
HETATM   50  H22 UNL     1      -3.547   1.835  -0.133  1.00  0.00           H  
HETATM   51  H23 UNL     1      -7.912   1.126   0.293  1.00  0.00           H  
HETATM   52  H24 UNL     1      -7.163  -0.266   1.243  1.00  0.00           H  
HETATM   53  H25 UNL     1      -6.745  -1.526  -0.693  1.00  0.00           H  
HETATM   54  H26 UNL     1      -6.913  -0.109  -1.772  1.00  0.00           H  
HETATM   55  H27 UNL     1      -8.436  -0.860  -1.040  1.00  0.00           H  
HETATM   56  H28 UNL     1      -3.709   1.729   2.660  1.00  0.00           H  
HETATM   57  H29 UNL     1      -2.578   2.713   1.713  1.00  0.00           H  
HETATM   58  H30 UNL     1      -0.951   1.331   2.738  1.00  0.00           H  
HETATM   59  H31 UNL     1      -2.186   0.194   3.298  1.00  0.00           H  
HETATM   60  H32 UNL     1      -1.528  -1.218   1.673  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7    7   11
CONECT    7    8   34
CONECT    8    9    9   35
CONECT    9   10   15
CONECT   10   11   11   12
CONECT   11   36
CONECT   12   13   37   38
CONECT   13   14   39   40
CONECT   14   15   28   41
CONECT   15   16   42
CONECT   16   17   43   44
CONECT   17   18   45   46
CONECT   18   19   20   28
CONECT   19   47   48   49
CONECT   20   21   26   50
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   25   51   52
CONECT   25   53   54   55
CONECT   26   27   56   57
CONECT   27   28   58   59
CONECT   28   60
END

HMDB0251963
     RDKit          3D
Estradiol dipropionate
 60 63  0  0  0  0  0  0  0  0999 V2000
    8.8648   -0.3029    0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1516   -0.0739   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922   -0.2440   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2324   -0.5292    0.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7732   -0.0973   -1.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4119   -0.2633   -1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8414   -1.5117   -1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858   -1.6347   -1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -0.5560   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    0.6937   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    0.8300   -0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379    1.8484   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    1.4500    0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    0.0357    0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -0.7125   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910   -0.2786   -1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037    0.4948   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4100    0.0430    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1285   -1.2813   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4586    1.0254    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7077    0.4438    0.8105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8024    0.9071    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9542    2.3323   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
15-Methyl-5-(propanoyloxy)tetracyclo[8.7.0.0,.0,]heptadeca-2,4,6-trien-14-yl propanoic acid	Generator

Chemical Formula

C₂₄H₃₂O₄

Average Molecular Weight

384.516

Monoisotopic Molecular Weight

384.23005951

IUPAC Name

15-methyl-5-(propanoyloxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl propanoate

Traditional Name

estradiol dipropionate

CAS Registry Number

Not Available

SMILES

CCC(=O)OC1CCC2C3CCC4=CC(OC(=O)CC)=CC=C4C3CCC12C

InChI Identifier

InChI=1S/C24H32O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h7,9,14,18-21H,4-6,8,10-13H2,1-3H3

InChI Key

JQIYNMYZKRGDFK-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
Estrane-skeleton
Phenanthrene
Tetralin
Benzenoid
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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)

Source

Exogenous

Exogenous (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	5.49	ALOGPS
logP	5.5	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	107.46 m³·mol⁻¹	ChemAxon
Polarizability	44.84 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	218.904	30932474
DeepCCS	[M+Na]+	194.131	30932474
AllCCS	[M+H]+	198.8	32859911
AllCCS	[M+H-H2O]+	196.6	32859911
AllCCS	[M+NH4]+	200.8	32859911
AllCCS	[M+Na]+	201.4	32859911
AllCCS	[M-H]-	191.4	32859911
AllCCS	[M+Na-2H]-	192.0	32859911
AllCCS	[M+HCOO]-	192.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Estradiol dipropionate	CCC(=O)OC1CCC2C3CCC4=CC(OC(=O)CC)=CC=C4C3CCC12C	3754.6	Standard polar	33892256
Estradiol dipropionate	CCC(=O)OC1CCC2C3CCC4=CC(OC(=O)CC)=CC=C4C3CCC12C	2941.5	Standard non polar	33892256
Estradiol dipropionate	CCC(=O)OC1CCC2C3CCC4=CC(OC(=O)CC)=CC=C4C3CCC12C	2987.9	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 dipropionate GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-3095000000-a5fe1f872ad3ef41d159	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol dipropionate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol dipropionate 10V, Positive-QTOF	splash10-004r-0019000000-3e96aad054f940f7b45f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol dipropionate 20V, Positive-QTOF	splash10-01p9-0198000000-935ea647fd7bb5d4c9a8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol dipropionate 40V, Positive-QTOF	splash10-0a6r-5952000000-110f9aae5c9cce063788	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol dipropionate 10V, Negative-QTOF	splash10-001i-1009000000-93d7121234f1b7d9cc4a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol dipropionate 20V, Negative-QTOF	splash10-00di-9023000000-a6e454dee0fe54038650	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol dipropionate 40V, Negative-QTOF	splash10-0596-9045000000-05e7abb5bb92b713457b	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

Not Available

METLIN ID

Not Available

PubChem Compound

3265

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 dipropionate (HMDB0251963)

MOL for HMDB0251963 (Estradiol dipropionate)

3D MOL for HMDB0251963 (Estradiol dipropionate)

3D SDF for HMDB0251963 (Estradiol dipropionate)

3D-SDF for HMDB0251963 (Estradiol dipropionate)

PDB for HMDB0251963 (Estradiol dipropionate)

3D PDB for HMDB0251963 (Estradiol dipropionate)

SMILES for HMDB0251963 (Estradiol dipropionate)

INCHI for HMDB0251963 (Estradiol dipropionate)

Structure for HMDB0251963 (Estradiol dipropionate)

3D Structure for HMDB0251963 (Estradiol dipropionate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra