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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:29:01 UTC

Update Date

2021-09-26 23:01:56 UTC

HMDB ID

HMDB0250465

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Corticosterone-21-hemisuccinate

Description

Corticosterone-21-hemisuccinate belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. Based on a literature review a small amount of articles have been published on Corticosterone-21-hemisuccinate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Corticosterone-21-hemisuccinate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Corticosterone-21-hemisuccinate 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

  Mrv1652309112109292D          

 32 35  0  0  0  0            999 V2000
    1.7100    5.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    5.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550    6.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    6.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931    7.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382    7.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589    6.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960    5.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560    5.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    4.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    4.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649    4.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198    3.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678    3.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    3.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483    2.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    1.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    3.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698    2.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553    1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    2.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    5.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  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
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 15 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  END

HMDB0250465
     RDKit          3D
Corticosterone-21-hemisuccinate
 66 69  0  0  0  0  0  0  0  0999 V2000
   -4.3331    1.2969    1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641    0.6519    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4642    1.5695   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7514    0.9806   -2.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8315   -0.0391   -2.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8524   -0.0715   -2.7418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5380   -0.9669   -0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6970   -0.6404   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4273   -1.6545    1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471   -2.0214    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820   -0.7659    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829    0.3520    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940    1.4741    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463    2.6985   -0.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501    1.1326    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565   -0.3081    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464   -1.1277   -1.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596   -0.5753    0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608   -0.1052    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146    0.7377    0.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -0.4727   -1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4274    0.2252   -1.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5454    0.1293   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5296   -0.6139    0.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523    0.9202   -0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646    0.6908    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0441    1.4923   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1199    1.4563    0.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9603    2.2913   -1.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -2.0341    1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923   -2.2930    1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462   -0.8973    1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1520    0.7027    1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7825    2.3094    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4866    1.4594    2.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129    2.5258   -1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4804    1.9271   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8764    0.5219   -2.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2193    1.7754   -2.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0553   -1.9274   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0631   -2.5449    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4259   -1.1944    2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888   -2.3829   -0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816   -2.7515    1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6361   -0.3694    1.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663    0.0507   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478    1.5106    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0414    3.3364    0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243    1.4336   -1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    1.7278    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7477   -1.7809   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082   -1.8154   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653   -0.4749   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854   -0.0663    1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143   -0.0870   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672   -1.5561   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0469    0.6297   -1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4706    1.9883   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5397    0.9959    1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1693   -0.3769    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4901    2.0232   -2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7502   -2.2467    2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668   -2.7151    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676   -2.9466    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300   -2.8046    2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -0.3893    2.2041 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  2  0
  8  9  1  0
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 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
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 18 30  1  0
 30 31  1  0
 31 32  1  0
  8  2  1  0
 32 11  1  0
 12  2  1  0
 32 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  7 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 21 55  1  0
 21 56  1  0
 25 57  1  0
 25 58  1  0
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 26 60  1  0
 29 61  1  0
 30 62  1  0
 30 63  1  0
 31 64  1  0
 31 65  1  0
 32 66  1  0
M  END

  Mrv1652309112109292D          

 32 35  0  0  0  0            999 V2000
    1.7100    5.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    5.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550    6.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    6.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931    7.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382    7.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589    6.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960    5.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560    5.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    4.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    4.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649    4.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198    3.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678    3.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    3.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483    2.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    1.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    3.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698    2.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553    1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    2.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    5.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
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 13 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250465

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C1CCC2C(=O)COC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O7/c1-24-10-9-15(26)11-14(24)3-4-16-17-5-6-18(25(17,2)12-19(27)23(16)24)20(28)13-32-22(31)8-7-21(29)30/h11,16-19,23,27H,3-10,12-13H2,1-2H3,(H,29,30)

> <INCHI_KEY>
KEECMXYFGNWLEA-UHFFFAOYSA-N

> <FORMULA>
C25H34O7

> <MOLECULAR_WEIGHT>
446.54

> <EXACT_MASS>
446.230453435

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
48.27349747495127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-{17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl}-2-oxoethoxy)-4-oxobutanoic acid

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.2885797149999996

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.18240117091179

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7425902070324217

> <JCHEM_PKA_STRONGEST_BASIC>
-0.25952759550478344

> <JCHEM_POLAR_SURFACE_AREA>
117.97000000000001

> <JCHEM_REFRACTIVITY>
116.04479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-{17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl}-2-oxoethoxy)-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250465
     RDKit          3D
Corticosterone-21-hemisuccinate
 66 69  0  0  0  0  0  0  0  0999 V2000
   -4.3331    1.2969    1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641    0.6519    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4642    1.5695   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7514    0.9806   -2.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8315   -0.0391   -2.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8524   -0.0715   -2.7418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5380   -0.9669   -0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6970   -0.6404   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4273   -1.6545    1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471   -2.0214    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820   -0.7659    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829    0.3520    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940    1.4741    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463    2.6985   -0.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501    1.1326    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565   -0.3081    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464   -1.1277   -1.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596   -0.5753    0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608   -0.1052    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146    0.7377    0.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -0.4727   -1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4274    0.2252   -1.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5454    0.1293   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5296   -0.6139    0.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523    0.9202   -0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646    0.6908    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0441    1.4923   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1199    1.4563    0.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9603    2.2913   -1.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -2.0341    1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923   -2.2930    1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462   -0.8973    1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1520    0.7027    1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7825    2.3094    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4866    1.4594    2.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129    2.5258   -1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4804    1.9271   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8764    0.5219   -2.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2193    1.7754   -2.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0553   -1.9274   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0631   -2.5449    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4259   -1.1944    2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888   -2.3829   -0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816   -2.7515    1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6361   -0.3694    1.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663    0.0507   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478    1.5106    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0414    3.3364    0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243    1.4336   -1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    1.7278    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7477   -1.7809   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082   -1.8154   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653   -0.4749   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854   -0.0663    1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143   -0.0870   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672   -1.5561   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0469    0.6297   -1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4706    1.9883   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5397    0.9959    1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1693   -0.3769    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4901    2.0232   -2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7502   -2.2467    2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668   -2.7151    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676   -2.9466    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300   -2.8046    2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -0.3893    2.2041 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  2  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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 18 30  1  0
 30 31  1  0
 31 32  1  0
  8  2  1  0
 32 11  1  0
 12  2  1  0
 32 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  7 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 21 55  1  0
 21 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 29 61  1  0
 30 62  1  0
 30 63  1  0
 31 64  1  0
 31 65  1  0
 32 66  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       3.192   9.856   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.686  10.176   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.716  11.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.240  12.785   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.734  13.105   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.258  14.570   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.297  11.961   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.179  10.496   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.851   9.352   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.375   7.887   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.131   7.567   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.161   8.711   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.668   8.391   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.144   6.927   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.113   5.782   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.607   6.102   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.837   4.769   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.867   3.624   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.274   4.251   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.608   3.481   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.608   1.941   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.942   4.251   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.275   3.481   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.609   4.251   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.609   5.791   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.943   3.481   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.276   4.251   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.610   3.481   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.944   4.251   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      12.610   1.941   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.578   5.306   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.698   9.536   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8   12                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11    2   13                                                  
CONECT   13   12   14   32                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   19   31                                             
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   15                                                            
CONECT   32   13                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0250465
HETATM    1  C1  UNL     1      -4.333   1.297   1.414  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.964   0.652   0.068  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.464   1.569  -0.982  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.751   0.981  -2.324  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.831  -0.039  -2.079  1.00  0.00           C  
HETATM    6  O1  UNL     1      -6.852  -0.071  -2.742  1.00  0.00           O  
HETATM    7  C6  UNL     1      -5.538  -0.967  -0.989  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.697  -0.640  -0.036  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.427  -1.655   1.011  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.947  -2.021   0.760  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.182  -0.766   1.029  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.483   0.352   0.014  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.594   1.474   0.418  1.00  0.00           C  
HETATM   14  O2  UNL     1      -1.846   2.698  -0.131  1.00  0.00           O  
HETATM   15  C13 UNL     1      -0.150   1.133   0.020  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.156  -0.308   0.168  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.146  -1.128  -1.066  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.460  -0.575   0.918  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.661  -0.105   0.276  1.00  0.00           C  
HETATM   20  O3  UNL     1       3.315   0.738   0.930  1.00  0.00           O  
HETATM   21  C18 UNL     1       3.216  -0.473  -1.022  1.00  0.00           C  
HETATM   22  O4  UNL     1       4.427   0.225  -1.256  1.00  0.00           O  
HETATM   23  C19 UNL     1       5.545   0.129  -0.467  1.00  0.00           C  
HETATM   24  O5  UNL     1       5.530  -0.614   0.532  1.00  0.00           O  
HETATM   25  C20 UNL     1       6.752   0.920  -0.829  1.00  0.00           C  
HETATM   26  C21 UNL     1       7.865   0.691   0.136  1.00  0.00           C  
HETATM   27  C22 UNL     1       9.044   1.492  -0.257  1.00  0.00           C  
HETATM   28  O6  UNL     1      10.120   1.456   0.424  1.00  0.00           O  
HETATM   29  O7  UNL     1       8.960   2.291  -1.388  1.00  0.00           O  
HETATM   30  C23 UNL     1       1.310  -2.034   1.184  1.00  0.00           C  
HETATM   31  C24 UNL     1      -0.192  -2.293   1.329  1.00  0.00           C  
HETATM   32  C25 UNL     1      -0.746  -0.897   1.269  1.00  0.00           C  
HETATM   33  H1  UNL     1      -5.152   0.703   1.861  1.00  0.00           H  
HETATM   34  H2  UNL     1      -4.783   2.309   1.239  1.00  0.00           H  
HETATM   35  H3  UNL     1      -3.487   1.459   2.069  1.00  0.00           H  
HETATM   36  H4  UNL     1      -3.913   2.526  -1.101  1.00  0.00           H  
HETATM   37  H5  UNL     1      -5.480   1.927  -0.609  1.00  0.00           H  
HETATM   38  H6  UNL     1      -3.876   0.522  -2.820  1.00  0.00           H  
HETATM   39  H7  UNL     1      -5.219   1.775  -2.938  1.00  0.00           H  
HETATM   40  H8  UNL     1      -6.055  -1.927  -1.022  1.00  0.00           H  
HETATM   41  H9  UNL     1      -5.063  -2.545   0.938  1.00  0.00           H  
HETATM   42  H10 UNL     1      -4.426  -1.194   2.024  1.00  0.00           H  
HETATM   43  H11 UNL     1      -2.889  -2.383  -0.274  1.00  0.00           H  
HETATM   44  H12 UNL     1      -2.682  -2.751   1.519  1.00  0.00           H  
HETATM   45  H13 UNL     1      -2.636  -0.369   1.991  1.00  0.00           H  
HETATM   46  H14 UNL     1      -2.266   0.051  -1.015  1.00  0.00           H  
HETATM   47  H15 UNL     1      -1.548   1.511   1.544  1.00  0.00           H  
HETATM   48  H16 UNL     1      -2.041   3.336   0.588  1.00  0.00           H  
HETATM   49  H17 UNL     1       0.024   1.434  -1.037  1.00  0.00           H  
HETATM   50  H18 UNL     1       0.559   1.728   0.635  1.00  0.00           H  
HETATM   51  H19 UNL     1      -0.748  -1.781  -1.172  1.00  0.00           H  
HETATM   52  H20 UNL     1       1.008  -1.815  -1.176  1.00  0.00           H  
HETATM   53  H21 UNL     1       0.165  -0.475  -1.978  1.00  0.00           H  
HETATM   54  H22 UNL     1       1.285  -0.066   1.919  1.00  0.00           H  
HETATM   55  H23 UNL     1       2.514  -0.087  -1.818  1.00  0.00           H  
HETATM   56  H24 UNL     1       3.367  -1.556  -1.181  1.00  0.00           H  
HETATM   57  H25 UNL     1       7.047   0.630  -1.850  1.00  0.00           H  
HETATM   58  H26 UNL     1       6.471   1.988  -0.800  1.00  0.00           H  
HETATM   59  H27 UNL     1       7.540   0.996   1.159  1.00  0.00           H  
HETATM   60  H28 UNL     1       8.169  -0.377   0.185  1.00  0.00           H  
HETATM   61  H29 UNL     1       8.490   2.023  -2.224  1.00  0.00           H  
HETATM   62  H30 UNL     1       1.750  -2.247   2.200  1.00  0.00           H  
HETATM   63  H31 UNL     1       1.767  -2.715   0.474  1.00  0.00           H  
HETATM   64  H32 UNL     1      -0.568  -2.947   0.520  1.00  0.00           H  
HETATM   65  H33 UNL     1      -0.430  -2.805   2.284  1.00  0.00           H  
HETATM   66  H34 UNL     1      -0.404  -0.389   2.204  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    8   12
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6    6    7
CONECT    7    8    8   40
CONECT    8    9
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   32   45
CONECT   12   13   46
CONECT   13   14   15   47
CONECT   14   48
CONECT   15   16   49   50
CONECT   16   17   18   32
CONECT   17   51   52   53
CONECT   18   19   30   54
CONECT   19   20   20   21
CONECT   21   22   55   56
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   57   58
CONECT   26   27   59   60
CONECT   27   28   28   29
CONECT   29   61
CONECT   30   31   62   63
CONECT   31   32   64   65
CONECT   32   66
END

HMDB0250465
     RDKit          3D
Corticosterone-21-hemisuccinate
 66 69  0  0  0  0  0  0  0  0999 V2000
   -4.3331    1.2969    1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641    0.6519    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4642    1.5695   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7514    0.9806   -2.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8315   -0.0391   -2.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8524   -0.0715   -2.7418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5380   -0.9669   -0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6970   -0.6404   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4273   -1.6545    1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471   -2.0214    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820   -0.7659    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829    0.3520    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940    1.4741    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463    2.6985   -0.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501    1.1326    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565   -0.3081    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464   -1.1277   -1.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596   -0.5753    0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608   -0.1052    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146    0.7377    0.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5296   -0.6139    0.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523    0.9202   -0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646    0.6908    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0441    1.4923   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1199    1.4563    0.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9603    2.2913   -1.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -2.0341    1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923   -2.2930    1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462   -0.8973    1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1520    0.7027    1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7825    2.3094    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4866    1.4594    2.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129    2.5258   -1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4804    1.9271   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8764    0.5219   -2.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2193    1.7754   -2.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0553   -1.9274   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0631   -2.5449    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4259   -1.1944    2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888   -2.3829   -0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816   -2.7515    1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6361   -0.3694    1.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663    0.0507   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478    1.5106    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0414    3.3364    0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243    1.4336   -1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    1.7278    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7477   -1.7809   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082   -1.8154   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653   -0.4749   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854   -0.0663    1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143   -0.0870   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672   -1.5561   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0469    0.6297   -1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4706    1.9883   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5397    0.9959    1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1693   -0.3769    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4901    2.0232   -2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7502   -2.2467    2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668   -2.7151    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676   -2.9466    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300   -2.8046    2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -0.3893    2.2041 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
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  9 10  1  0
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 21 22  1  0
 22 23  1  0
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 23 25  1  0
 25 26  1  0
 26 27  1  0
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 18 30  1  0
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 31 32  1  0
  8  2  1  0
 32 11  1  0
 12  2  1  0
 32 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  7 40  1  0
  9 41  1  0
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 25 58  1  0
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 30 63  1  0
 31 64  1  0
 31 65  1  0
 32 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Corticosterone-21-hemisuccinic acid	Generator

Chemical Formula

C₂₅H₃₄O₇

Average Molecular Weight

446.54

Monoisotopic Molecular Weight

446.230453435

IUPAC Name

4-(2-{17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl}-2-oxoethoxy)-4-oxobutanoic acid

Traditional Name

4-(2-{17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl}-2-oxoethoxy)-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C1CCC2C(=O)COC(=O)CCC(O)=O

InChI Identifier

InChI=1S/C25H34O7/c1-24-10-9-15(26)11-14(24)3-4-16-17-5-6-18(25(17,2)12-19(27)23(16)24)20(28)13-32-22(31)8-7-21(29)30/h11,16-19,23,27H,3-10,12-13H2,1-2H3,(H,29,30)

InChI Key

KEECMXYFGNWLEA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
20-oxosteroid
3-oxo-delta-4-steroid
3-oxosteroid
Hydroxysteroid
Oxosteroid
11-hydroxysteroid
Delta-4-steroid
Cyclohexenone
Alpha-acyloxy ketone
Dicarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Cyclic ketone
Carboxylic acid ester
Ketone
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	2.64	ALOGPS
logP	2.29	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.74	ChemAxon
pKa (Strongest Basic)	-0.26	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	117.97 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	116.04 m³·mol⁻¹	ChemAxon
Polarizability	48.27 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	235.92	30932474
DeepCCS	[M+Na]+	211.149	30932474
AllCCS	[M+H]+	207.2	32859911
AllCCS	[M+H-H2O]+	205.4	32859911
AllCCS	[M+NH4]+	208.9	32859911
AllCCS	[M+Na]+	209.4	32859911
AllCCS	[M-H]-	203.3	32859911
AllCCS	[M+Na-2H]-	204.7	32859911
AllCCS	[M+HCOO]-	206.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Corticosterone-21-hemisuccinate	CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C1CCC2C(=O)COC(=O)CCC(O)=O	4894.0	Standard polar	33892256
Corticosterone-21-hemisuccinate	CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C1CCC2C(=O)COC(=O)CCC(O)=O	3056.6	Standard non polar	33892256
Corticosterone-21-hemisuccinate	CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C1CCC2C(=O)COC(=O)CCC(O)=O	3857.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Corticosterone-21-hemisuccinate,3TMS,isomer #1	CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(=O)CCC43C)C1CCC2=C(COC(=O)CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3825.9	Semi standard non polar	33892256
Corticosterone-21-hemisuccinate,3TMS,isomer #1	CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(=O)CCC43C)C1CCC2=C(COC(=O)CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3669.2	Standard non polar	33892256
Corticosterone-21-hemisuccinate,3TMS,isomer #1	CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(=O)CCC43C)C1CCC2=C(COC(=O)CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4380.5	Standard polar	33892256
Corticosterone-21-hemisuccinate,3TMS,isomer #2	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C(C(=O)COC(=O)CCC(=O)O[Si](C)(C)C)CCC12	3771.6	Semi standard non polar	33892256
Corticosterone-21-hemisuccinate,3TMS,isomer #2	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C(C(=O)COC(=O)CCC(=O)O[Si](C)(C)C)CCC12	3730.1	Standard non polar	33892256
Corticosterone-21-hemisuccinate,3TMS,isomer #2	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C(C(=O)COC(=O)CCC(=O)O[Si](C)(C)C)CCC12	4371.7	Standard polar	33892256
Corticosterone-21-hemisuccinate,3TMS,isomer #3	CC12CCC(=O)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C(C(=COC(=O)CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)CCC12	3831.4	Semi standard non polar	33892256
Corticosterone-21-hemisuccinate,3TMS,isomer #3	CC12CCC(=O)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C(C(=COC(=O)CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)CCC12	3646.8	Standard non polar	33892256
Corticosterone-21-hemisuccinate,3TMS,isomer #3	CC12CCC(=O)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C(C(=COC(=O)CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)CCC12	4375.8	Standard polar	33892256
Corticosterone-21-hemisuccinate,3TMS,isomer #4	CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CCC43C)C1CCC2=C(COC(=O)CCC(=O)O)O[Si](C)(C)C	3747.0	Semi standard non polar	33892256
Corticosterone-21-hemisuccinate,3TMS,isomer #4	CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CCC43C)C1CCC2=C(COC(=O)CCC(=O)O)O[Si](C)(C)C	3654.7	Standard non polar	33892256
Corticosterone-21-hemisuccinate,3TMS,isomer #4	CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CCC43C)C1CCC2=C(COC(=O)CCC(=O)O)O[Si](C)(C)C	4456.9	Standard polar	33892256
Corticosterone-21-hemisuccinate,3TMS,isomer #5	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C(C(=COC(=O)CCC(=O)O)O[Si](C)(C)C)CCC12	3769.9	Semi standard non polar	33892256
Corticosterone-21-hemisuccinate,3TMS,isomer #5	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C(C(=COC(=O)CCC(=O)O)O[Si](C)(C)C)CCC12	3661.9	Standard non polar	33892256
Corticosterone-21-hemisuccinate,3TMS,isomer #5	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C(C(=COC(=O)CCC(=O)O)O[Si](C)(C)C)CCC12	4445.8	Standard polar	33892256
Corticosterone-21-hemisuccinate,3TMS,isomer #6	CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C)=CCC43C)C1CCC2=C(COC(=O)CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3786.1	Semi standard non polar	33892256
Corticosterone-21-hemisuccinate,3TMS,isomer #6	CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C)=CCC43C)C1CCC2=C(COC(=O)CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3802.6	Standard non polar	33892256
Corticosterone-21-hemisuccinate,3TMS,isomer #6	CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C)=CCC43C)C1CCC2=C(COC(=O)CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4448.9	Standard polar	33892256
Corticosterone-21-hemisuccinate,3TMS,isomer #7	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O)CC2(C)C(C(=COC(=O)CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)CCC12	3772.3	Semi standard non polar	33892256
Corticosterone-21-hemisuccinate,3TMS,isomer #7	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O)CC2(C)C(C(=COC(=O)CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)CCC12	3828.4	Standard non polar	33892256
Corticosterone-21-hemisuccinate,3TMS,isomer #7	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O)CC2(C)C(C(=COC(=O)CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)CCC12	4443.7	Standard polar	33892256
Corticosterone-21-hemisuccinate,4TMS,isomer #1	CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CCC43C)C1CCC2=C(COC(=O)CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3704.8	Semi standard non polar	33892256
Corticosterone-21-hemisuccinate,4TMS,isomer #1	CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CCC43C)C1CCC2=C(COC(=O)CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3701.0	Standard non polar	33892256
Corticosterone-21-hemisuccinate,4TMS,isomer #1	CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CCC43C)C1CCC2=C(COC(=O)CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4307.7	Standard polar	33892256
Corticosterone-21-hemisuccinate,4TMS,isomer #2	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C(C(=COC(=O)CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)CCC12	3696.5	Semi standard non polar	33892256
Corticosterone-21-hemisuccinate,4TMS,isomer #2	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C(C(=COC(=O)CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)CCC12	3707.4	Standard non polar	33892256
Corticosterone-21-hemisuccinate,4TMS,isomer #2	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C(C(=COC(=O)CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)CCC12	4315.3	Standard polar	33892256
Corticosterone-21-hemisuccinate,3TBDMS,isomer #1	CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(=O)CCC43C)C1CCC2=C(COC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4554.2	Semi standard non polar	33892256
Corticosterone-21-hemisuccinate,3TBDMS,isomer #1	CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(=O)CCC43C)C1CCC2=C(COC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4316.7	Standard non polar	33892256
Corticosterone-21-hemisuccinate,3TBDMS,isomer #1	CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(=O)CCC43C)C1CCC2=C(COC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4584.9	Standard polar	33892256
Corticosterone-21-hemisuccinate,3TBDMS,isomer #2	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C(C(=O)COC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)CCC12	4430.9	Semi standard non polar	33892256
Corticosterone-21-hemisuccinate,3TBDMS,isomer #2	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C(C(=O)COC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)CCC12	4338.1	Standard non polar	33892256
Corticosterone-21-hemisuccinate,3TBDMS,isomer #2	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C(C(=O)COC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)CCC12	4559.5	Standard polar	33892256
Corticosterone-21-hemisuccinate,3TBDMS,isomer #3	CC12CCC(=O)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C(C(=COC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC12	4517.3	Semi standard non polar	33892256
Corticosterone-21-hemisuccinate,3TBDMS,isomer #3	CC12CCC(=O)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C(C(=COC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC12	4287.9	Standard non polar	33892256
Corticosterone-21-hemisuccinate,3TBDMS,isomer #3	CC12CCC(=O)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C(C(=COC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC12	4561.9	Standard polar	33892256
Corticosterone-21-hemisuccinate,3TBDMS,isomer #4	CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC43C)C1CCC2=C(COC(=O)CCC(=O)O)O[Si](C)(C)C(C)(C)C	4460.2	Semi standard non polar	33892256
Corticosterone-21-hemisuccinate,3TBDMS,isomer #4	CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC43C)C1CCC2=C(COC(=O)CCC(=O)O)O[Si](C)(C)C(C)(C)C	4209.1	Standard non polar	33892256
Corticosterone-21-hemisuccinate,3TBDMS,isomer #4	CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC43C)C1CCC2=C(COC(=O)CCC(=O)O)O[Si](C)(C)C(C)(C)C	4661.4	Standard polar	33892256
Corticosterone-21-hemisuccinate,3TBDMS,isomer #5	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C(C(=COC(=O)CCC(=O)O)O[Si](C)(C)C(C)(C)C)CCC12	4450.6	Semi standard non polar	33892256
Corticosterone-21-hemisuccinate,3TBDMS,isomer #5	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C(C(=COC(=O)CCC(=O)O)O[Si](C)(C)C(C)(C)C)CCC12	4223.9	Standard non polar	33892256
Corticosterone-21-hemisuccinate,3TBDMS,isomer #5	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C(C(=COC(=O)CCC(=O)O)O[Si](C)(C)C(C)(C)C)CCC12	4644.1	Standard polar	33892256
Corticosterone-21-hemisuccinate,3TBDMS,isomer #6	CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC43C)C1CCC2=C(COC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4483.7	Semi standard non polar	33892256
Corticosterone-21-hemisuccinate,3TBDMS,isomer #6	CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC43C)C1CCC2=C(COC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4361.4	Standard non polar	33892256
Corticosterone-21-hemisuccinate,3TBDMS,isomer #6	CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC43C)C1CCC2=C(COC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4649.7	Standard polar	33892256
Corticosterone-21-hemisuccinate,3TBDMS,isomer #7	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2C(O)CC2(C)C(C(=COC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC12	4451.5	Semi standard non polar	33892256
Corticosterone-21-hemisuccinate,3TBDMS,isomer #7	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2C(O)CC2(C)C(C(=COC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC12	4394.1	Standard non polar	33892256
Corticosterone-21-hemisuccinate,3TBDMS,isomer #7	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2C(O)CC2(C)C(C(=COC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC12	4641.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Corticosterone-21-hemisuccinate GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-4971300000-be6d8d1e7013abbd2d79	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corticosterone-21-hemisuccinate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corticosterone-21-hemisuccinate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corticosterone-21-hemisuccinate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corticosterone-21-hemisuccinate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corticosterone-21-hemisuccinate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corticosterone-21-hemisuccinate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corticosterone-21-hemisuccinate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corticosterone-21-hemisuccinate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corticosterone-21-hemisuccinate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corticosterone-21-hemisuccinate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corticosterone-21-hemisuccinate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corticosterone-21-hemisuccinate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corticosterone-21-hemisuccinate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corticosterone-21-hemisuccinate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corticosterone-21-hemisuccinate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corticosterone-21-hemisuccinate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corticosterone-21-hemisuccinate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corticosterone-21-hemisuccinate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corticosterone-21-hemisuccinate GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corticosterone-21-hemisuccinate GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corticosterone-21-hemisuccinate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corticosterone-21-hemisuccinate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corticosterone-21-hemisuccinate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corticosterone-21-hemisuccinate GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	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 - Corticosterone-21-hemisuccinate 10V, Positive-QTOF	splash10-01ta-1015900000-fa4ca7602313a3a3465e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corticosterone-21-hemisuccinate 20V, Positive-QTOF	splash10-00p0-8294800000-166bb182194740a1aa27	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corticosterone-21-hemisuccinate 40V, Positive-QTOF	splash10-0609-9460000000-63319d632073549182fa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corticosterone-21-hemisuccinate 10V, Negative-QTOF	splash10-0002-9002500000-d3ec50e85ab5d8c9cecd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corticosterone-21-hemisuccinate 20V, Negative-QTOF	splash10-0592-8019400000-b94c2609b23a8d6b2b96	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corticosterone-21-hemisuccinate 40V, Negative-QTOF	splash10-0a4i-9011000000-e4cfb58de7528cd25048	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

26517390

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53447382

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 Corticosterone-21-hemisuccinate (HMDB0250465)

MOL for HMDB0250465 (Corticosterone-21-hemisuccinate)

3D MOL for HMDB0250465 (Corticosterone-21-hemisuccinate)

3D SDF for HMDB0250465 (Corticosterone-21-hemisuccinate)

3D-SDF for HMDB0250465 (Corticosterone-21-hemisuccinate)

PDB for HMDB0250465 (Corticosterone-21-hemisuccinate)

3D PDB for HMDB0250465 (Corticosterone-21-hemisuccinate)

SMILES for HMDB0250465 (Corticosterone-21-hemisuccinate)

INCHI for HMDB0250465 (Corticosterone-21-hemisuccinate)

Structure for HMDB0250465 (Corticosterone-21-hemisuccinate)

3D Structure for HMDB0250465 (Corticosterone-21-hemisuccinate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra