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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:39:04 UTC

Update Date

2021-09-26 23:04:17 UTC

HMDB ID

HMDB0251980

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Estromustine

Description

15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl N,N-bis(2-chloroethyl)carbamate belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton. Based on a literature review very few articles have been published on 15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl N,N-bis(2-chloroethyl)carbamate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Estromustine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Estromustine 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


  Mrv1652309112111392D          

 29 32  0  0  0  0            999 V2000
    4.3339   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -3.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933   -4.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -4.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208   -5.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 Cl  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  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

HMDB0251980
     RDKit          3D
Estromustine
 58 61  0  0  0  0  0  0  0  0999 V2000
   -6.0378    0.7485   -0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9675    0.2819    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903    1.5021    0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279    1.3963    0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608    1.1542   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7688    0.8173    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2340    1.0516    1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    0.7329    1.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002    0.1692    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184   -0.1856    0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    0.6451    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0911    1.7954    0.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6300    0.1493    0.9485 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8055   -1.1857    1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -2.2429    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1373   -3.8415    1.1922 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7348    1.0432    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2325    0.9344   -0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    1.3384   -1.8003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3594   -0.0650   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670    0.2511   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5767    0.0125   -2.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -0.7834   -1.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7947    0.2000   -1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718   -0.5543   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6108   -1.7213    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9299   -1.9998    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5302   -0.6555    1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3660   -0.3542    1.9047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5304    1.0924   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6170    1.5674   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6687   -0.1151   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5354    2.4207    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9210    1.6809    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836    0.6539    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872    2.3724    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749    2.1844   -0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    1.4889    2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687    0.9306    2.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7735   -1.1837    2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0413   -1.4546    2.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0819   -2.2621   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8491   -2.1351   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4940    2.0951    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5737    0.7676    1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0440    1.6785   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6701   -0.0425   -0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -0.5079   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722   -0.5315   -2.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262    0.9910   -2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411   -1.2150   -2.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -1.5911   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005    0.7909   -2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4985   -0.9943   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3755   -2.6288   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7786   -1.5633    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7607   -2.5053    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5565   -2.6187    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
  9 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
 26 27  1  0
 27 28  1  0
 28 29  2  0
 25  2  1  0
 28  2  1  0
 24  5  1  0
 21  6  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 20 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
M  END


  Mrv1652309112111392D          

 29 32  0  0  0  0            999 V2000
    4.3339   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -3.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933   -4.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -4.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208   -5.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 Cl  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  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251980

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4=C3C=CC(OC(=O)N(CCCl)CCCl)=C4)C1CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H29Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-20H,2,4,6-13H2,1H3

> <INCHI_KEY>
AXWYROHIFVWHMR-UHFFFAOYSA-N

> <FORMULA>
C23H29Cl2NO3

> <MOLECULAR_WEIGHT>
438.39

> <EXACT_MASS>
437.1524492

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
47.91830069317039

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl N,N-bis(2-chloroethyl)carbamate

> <ALOGPS_LOGP>
5.32

> <JCHEM_LOGP>
5.662641615666668

> <ALOGPS_LOGS>
-6.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.95753456331354

> <JCHEM_PKA_STRONGEST_BASIC>
-7.475652096894352

> <JCHEM_POLAR_SURFACE_AREA>
46.61000000000001

> <JCHEM_REFRACTIVITY>
115.39059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl N,N-bis(2-chloroethyl)carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251980
     RDKit          3D
Estromustine
 58 61  0  0  0  0  0  0  0  0999 V2000
   -6.0378    0.7485   -0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9675    0.2819    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903    1.5021    0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279    1.3963    0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608    1.1542   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7688    0.8173    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2340    1.0516    1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    0.7329    1.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002    0.1692    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184   -0.1856    0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    0.6451    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0911    1.7954    0.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6300    0.1493    0.9485 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8055   -1.1857    1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -2.2429    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1373   -3.8415    1.1922 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7348    1.0432    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2325    0.9344   -0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    1.3384   -1.8003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3594   -0.0650   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670    0.2511   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5767    0.0125   -2.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -0.7834   -1.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7947    0.2000   -1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718   -0.5543   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6108   -1.7213    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9299   -1.9998    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5302   -0.6555    1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3660   -0.3542    1.9047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5304    1.0924   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6170    1.5674   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6687   -0.1151   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5354    2.4207    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9210    1.6809    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836    0.6539    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872    2.3724    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749    2.1844   -0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    1.4889    2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687    0.9306    2.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7735   -1.1837    2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0413   -1.4546    2.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0819   -2.2621   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8491   -2.1351   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4940    2.0951    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5737    0.7676    1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0440    1.6785   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6701   -0.0425   -0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -0.5079   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722   -0.5315   -2.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262    0.9910   -2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411   -1.2150   -2.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -1.5911   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005    0.7909   -2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4985   -0.9943   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3755   -2.6288   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7786   -1.5633    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7607   -2.5053    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5565   -2.6187    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
  9 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
 26 27  1  0
 27 28  1  0
 28 29  2  0
 25  2  1  0
 28  2  1  0
 24  5  1  0
 21  6  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 20 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  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       8.090  -7.835   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.814  -7.190   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.188  -8.597   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.656  -8.436   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.625  -9.581   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       8.002   4.620   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   26 Cl   UNK     0       5.335   7.700   0.000  0.00  0.00          Cl+0
HETATM   27  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   29 Cl   UNK     0      10.669   7.700   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    2   11                                                  
CONECT   11   10                                                            
CONECT   12    6   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14    5   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   23   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0251980
HETATM    1  C1  UNL     1      -6.038   0.748  -0.902  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.968   0.282   0.062  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.390   1.502   0.719  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.928   1.396   0.997  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.161   1.154  -0.286  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.769   0.817   0.086  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.234   1.052   1.349  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.081   0.733   1.661  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.900   0.169   0.714  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.218  -0.186   0.915  1.00  0.00           O  
HETATM   11  C10 UNL     1       4.295   0.645   0.699  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.091   1.795   0.296  1.00  0.00           O  
HETATM   13  N1  UNL     1       5.630   0.149   0.948  1.00  0.00           N  
HETATM   14  C11 UNL     1       5.805  -1.186   1.424  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.941  -2.243   0.382  1.00  0.00           C  
HETATM   16 CL1  UNL     1       6.137  -3.842   1.192  1.00  0.00          CL  
HETATM   17  C13 UNL     1       6.735   1.043   0.721  1.00  0.00           C  
HETATM   18  C14 UNL     1       7.232   0.934  -0.680  1.00  0.00           C  
HETATM   19 CL2  UNL     1       5.914   1.338  -1.800  1.00  0.00          CL  
HETATM   20  C15 UNL     1       1.359  -0.065  -0.554  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.067   0.251  -0.850  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.577   0.012  -2.191  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.842  -0.783  -1.831  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.795   0.200  -1.203  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.972  -0.554  -0.659  1.00  0.00           C  
HETATM   26  C21 UNL     1      -3.611  -1.721   0.211  1.00  0.00           C  
HETATM   27  C22 UNL     1      -4.930  -2.000   0.926  1.00  0.00           C  
HETATM   28  C23 UNL     1      -5.530  -0.655   1.074  1.00  0.00           C  
HETATM   29  O3  UNL     1      -6.366  -0.354   1.905  1.00  0.00           O  
HETATM   30  H1  UNL     1      -5.530   1.092  -1.819  1.00  0.00           H  
HETATM   31  H2  UNL     1      -6.617   1.567  -0.431  1.00  0.00           H  
HETATM   32  H3  UNL     1      -6.669  -0.115  -1.189  1.00  0.00           H  
HETATM   33  H4  UNL     1      -4.535   2.421   0.082  1.00  0.00           H  
HETATM   34  H5  UNL     1      -4.921   1.681   1.672  1.00  0.00           H  
HETATM   35  H6  UNL     1      -2.684   0.654   1.788  1.00  0.00           H  
HETATM   36  H7  UNL     1      -2.587   2.372   1.400  1.00  0.00           H  
HETATM   37  H8  UNL     1      -2.075   2.184  -0.760  1.00  0.00           H  
HETATM   38  H9  UNL     1      -0.849   1.489   2.103  1.00  0.00           H  
HETATM   39  H10 UNL     1       1.469   0.931   2.663  1.00  0.00           H  
HETATM   40  H11 UNL     1       6.774  -1.184   2.009  1.00  0.00           H  
HETATM   41  H12 UNL     1       5.041  -1.455   2.202  1.00  0.00           H  
HETATM   42  H13 UNL     1       5.082  -2.262  -0.315  1.00  0.00           H  
HETATM   43  H14 UNL     1       6.849  -2.135  -0.239  1.00  0.00           H  
HETATM   44  H15 UNL     1       6.494   2.095   0.980  1.00  0.00           H  
HETATM   45  H16 UNL     1       7.574   0.768   1.425  1.00  0.00           H  
HETATM   46  H17 UNL     1       8.044   1.679  -0.900  1.00  0.00           H  
HETATM   47  H18 UNL     1       7.670  -0.043  -0.924  1.00  0.00           H  
HETATM   48  H19 UNL     1       1.975  -0.508  -1.326  1.00  0.00           H  
HETATM   49  H20 UNL     1       0.072  -0.531  -2.875  1.00  0.00           H  
HETATM   50  H21 UNL     1      -0.926   0.991  -2.552  1.00  0.00           H  
HETATM   51  H22 UNL     1      -2.241  -1.215  -2.769  1.00  0.00           H  
HETATM   52  H23 UNL     1      -1.537  -1.591  -1.123  1.00  0.00           H  
HETATM   53  H24 UNL     1      -3.201   0.791  -2.085  1.00  0.00           H  
HETATM   54  H25 UNL     1      -4.498  -0.994  -1.559  1.00  0.00           H  
HETATM   55  H26 UNL     1      -3.376  -2.629  -0.388  1.00  0.00           H  
HETATM   56  H27 UNL     1      -2.779  -1.563   0.888  1.00  0.00           H  
HETATM   57  H28 UNL     1      -4.761  -2.505   1.893  1.00  0.00           H  
HETATM   58  H29 UNL     1      -5.556  -2.619   0.243  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   25   28
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   24   37
CONECT    6    7    7   21
CONECT    7    8   38
CONECT    8    9    9   39
CONECT    9   10   20
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   17
CONECT   14   15   40   41
CONECT   15   16   42   43
CONECT   17   18   44   45
CONECT   18   19   46   47
CONECT   20   21   21   48
CONECT   21   22
CONECT   22   23   49   50
CONECT   23   24   51   52
CONECT   24   25   53
CONECT   25   26   54
CONECT   26   27   55   56
CONECT   27   28   57   58
CONECT   28   29   29
END

HMDB0251980
     RDKit          3D
Estromustine
 58 61  0  0  0  0  0  0  0  0999 V2000
   -6.0378    0.7485   -0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9675    0.2819    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903    1.5021    0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279    1.3963    0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608    1.1542   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7688    0.8173    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2340    1.0516    1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    0.7329    1.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002    0.1692    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184   -0.1856    0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    0.6451    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0911    1.7954    0.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6300    0.1493    0.9485 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8055   -1.1857    1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -2.2429    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1373   -3.8415    1.1922 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7348    1.0432    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2325    0.9344   -0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    1.3384   -1.8003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3594   -0.0650   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670    0.2511   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5767    0.0125   -2.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -0.7834   -1.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7947    0.2000   -1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718   -0.5543   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6108   -1.7213    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9299   -1.9998    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5302   -0.6555    1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3660   -0.3542    1.9047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5304    1.0924   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6170    1.5674   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6687   -0.1151   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5354    2.4207    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9210    1.6809    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836    0.6539    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872    2.3724    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749    2.1844   -0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    1.4889    2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687    0.9306    2.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7735   -1.1837    2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0413   -1.4546    2.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0819   -2.2621   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8491   -2.1351   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4940    2.0951    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5737    0.7676    1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0440    1.6785   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6701   -0.0425   -0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -0.5079   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722   -0.5315   -2.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262    0.9910   -2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411   -1.2150   -2.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -1.5911   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005    0.7909   -2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4985   -0.9943   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3755   -2.6288   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7786   -1.5633    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7607   -2.5053    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5565   -2.6187    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
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 11 13  1  0
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 15 16  1  0
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  9 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
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 24 25  1  0
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 25  2  1  0
 28  2  1  0
 24  5  1  0
 21  6  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
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 14 41  1  0
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 17 44  1  0
 17 45  1  0
 18 46  1  0
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 20 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
15-Methyl-14-oxotetracyclo[8.7.0.0,.0,]heptadeca-2,4,6-trien-5-yl N,N-bis(2-chloroethyl)carbamic acid	Generator

Chemical Formula

C₂₃H₂₉Cl₂NO₃

Average Molecular Weight

438.39

Monoisotopic Molecular Weight

437.1524492

IUPAC Name

15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl N,N-bis(2-chloroethyl)carbamate

Traditional Name

15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl N,N-bis(2-chloroethyl)carbamate

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4=C3C=CC(OC(=O)N(CCCl)CCCl)=C4)C1CCC2=O

InChI Identifier

InChI=1S/C23H29Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-20H,2,4,6-13H2,1H3

InChI Key

AXWYROHIFVWHMR-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Estrane steroids

Direct Parent

Estrane steroids

Alternative Parents

Substituents

Estrane-skeleton
17-oxosteroid
Oxosteroid
Phenanthrene
Tetralin
Nitrogen mustard
Benzenoid
Carbamic acid ester
Ketone
Organic oxide
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic oxygen compound
Alkyl chloride
Organic nitrogen compound
Carbonyl group
Alkyl halide
Hydrocarbon derivative
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	5.32	ALOGPS
logP	5.66	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	19.96	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	46.61 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	115.39 m³·mol⁻¹	ChemAxon
Polarizability	47.92 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	232.289	30932474
DeepCCS	[M+Na]+	207.638	30932474
AllCCS	[M+H]+	199.2	32859911
AllCCS	[M+H-H2O]+	197.3	32859911
AllCCS	[M+NH4]+	200.9	32859911
AllCCS	[M+Na]+	201.4	32859911
AllCCS	[M-H]-	195.5	32859911
AllCCS	[M+Na-2H]-	196.0	32859911
AllCCS	[M+HCOO]-	196.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Estromustine	CC12CCC3C(CCC4=C3C=CC(OC(=O)N(CCCl)CCCl)=C4)C1CCC2=O	4005.3	Standard polar	33892256
Estromustine	CC12CCC3C(CCC4=C3C=CC(OC(=O)N(CCCl)CCCl)=C4)C1CCC2=O	3177.9	Standard non polar	33892256
Estromustine	CC12CCC3C(CCC4=C3C=CC(OC(=O)N(CCCl)CCCl)=C4)C1CCC2=O	3494.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Estromustine,1TMS,isomer #1	CC12CCC3C4=CC=C(OC(=O)N(CCCl)CCCl)C=C4CCC3C1CC=C2O[Si](C)(C)C	3518.1	Semi standard non polar	33892256
Estromustine,1TMS,isomer #1	CC12CCC3C4=CC=C(OC(=O)N(CCCl)CCCl)C=C4CCC3C1CC=C2O[Si](C)(C)C	3256.3	Standard non polar	33892256
Estromustine,1TMS,isomer #1	CC12CCC3C4=CC=C(OC(=O)N(CCCl)CCCl)C=C4CCC3C1CC=C2O[Si](C)(C)C	4090.3	Standard polar	33892256
Estromustine,1TBDMS,isomer #1	CC12CCC3C4=CC=C(OC(=O)N(CCCl)CCCl)C=C4CCC3C1CC=C2O[Si](C)(C)C(C)(C)C	3765.1	Semi standard non polar	33892256
Estromustine,1TBDMS,isomer #1	CC12CCC3C4=CC=C(OC(=O)N(CCCl)CCCl)C=C4CCC3C1CC=C2O[Si](C)(C)C(C)(C)C	3458.5	Standard non polar	33892256
Estromustine,1TBDMS,isomer #1	CC12CCC3C4=CC=C(OC(=O)N(CCCl)CCCl)C=C4CCC3C1CC=C2O[Si](C)(C)C(C)(C)C	4192.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Estromustine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-2329500000-8a740eefa99d1e71e120	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estromustine 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 - Estromustine 10V, Positive-QTOF	splash10-0079-0010900000-d487ac55870bbc8e8d4f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estromustine 20V, Positive-QTOF	splash10-00di-1106900000-d09eb5d42fd14d2fe583	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estromustine 40V, Positive-QTOF	splash10-08fr-4900000000-2205cdc1451da14c3def	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estromustine 10V, Negative-QTOF	splash10-0019-7022900000-cb82c4956f750fb17ba4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estromustine 20V, Negative-QTOF	splash10-001i-9030000000-1b5b9ea6ffda2fae97df	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estromustine 40V, Negative-QTOF	splash10-001i-9000000000-c2fa753da65a4bac80a1	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

28551347

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13371894

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 Estromustine (HMDB0251980)

MOL for HMDB0251980 (Estromustine)

3D MOL for HMDB0251980 (Estromustine)

3D SDF for HMDB0251980 (Estromustine)

3D-SDF for HMDB0251980 (Estromustine)

PDB for HMDB0251980 (Estromustine)

3D PDB for HMDB0251980 (Estromustine)

SMILES for HMDB0251980 (Estromustine)

INCHI for HMDB0251980 (Estromustine)

Structure for HMDB0251980 (Estromustine)

3D Structure for HMDB0251980 (Estromustine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra