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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:47 UTC

HMDB ID

HMDB0014907

Secondary Accession Numbers

HMDB14907

Metabolite Identification

Common Name

Hydrocortamate

Description

Hydrocortamate is a synthetic glucocorticoid used for its anti-inflammatory or immunosuppressive properties to treat inflammation due to corticosteroid-responsive dermatoses. Glucocorticoids are a class of steroid hormones characterised by an ability to bind with the cortisol receptor and trigger a variety of important cardiovascular, metabolic, immunologic and homeostatic effects.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 04191212142D          

 37 40  0  0  1  0            999 V2000
    9.5685  -11.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8540  -12.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8540  -13.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5685  -13.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830  -13.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830  -12.4098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9974  -11.9973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9974  -13.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7119  -13.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7119  -12.4098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7119  -10.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974  -11.1723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4264  -11.9973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4264  -11.1723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2110  -10.9174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2110  -12.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6959  -11.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1396  -13.6473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830  -11.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4264  -10.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830  -10.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7119  -11.5848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4965   -9.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9254   -9.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6399  -10.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3544   -9.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3544   -8.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0689  -10.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7833   -9.6799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7833   -8.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4978   -8.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4978  -10.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2123   -9.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9254  -10.5049    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  2  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
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  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
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  3 18  2  0  0  0  0
  6 19  1  1  0  0  0
 14 20  1  1  0  0  0
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  7 24  1  6  0  0  0
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 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 15 37  1  6  0  0  0
M  END

HMDB0014907
     RDKit          3D
Hydrocortamate
 75 78  0  0  0  0  0  0  0  0999 V2000
   -8.3481   -0.4262    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4850    0.7703    0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8143    0.6679   -1.0525 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6540   -0.1614   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5194    0.8999    0.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674   -1.1159   -0.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873   -0.9848    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7219    0.1678    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4750    1.2397    1.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6832    0.9239    1.0338 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0003    0.2732    1.2402 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9007    1.0354    2.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3646    0.8216    1.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3133   -1.1035   -0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9722   -2.0800   -1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8723    1.1664   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    0.5866   -1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34 75  1  0
M  END


  Mrv0541 04191212142D          

 37 40  0  0  1  0            999 V2000
    9.5685  -11.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8540  -12.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8540  -13.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5685  -13.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830  -13.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
  3 18  2  0  0  0  0
  6 19  1  1  0  0  0
 14 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  1  0  0  0
 13 23  1  6  0  0  0
  7 24  1  6  0  0  0
 15 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 15 37  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0014907

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@](O)(C(=O)COC(=O)CN(CC)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1

> <INCHI_KEY>
FWFVLWGEFDIZMJ-FOMYWIRZSA-N

> <FORMULA>
C27H41NO6

> <MOLECULAR_WEIGHT>
475.6175

> <EXACT_MASS>
475.293388049

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
53.29414558796018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-2-oxoethyl 2-(diethylamino)acetate

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.321406242666667

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.696479909055821

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.607479419290414

> <JCHEM_PKA_STRONGEST_BASIC>
6.433032674856971

> <JCHEM_POLAR_SURFACE_AREA>
104.13999999999999

> <JCHEM_REFRACTIVITY>
129.47769999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hidrocortamato

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014907
     RDKit          3D
Hydrocortamate
 75 78  0  0  0  0  0  0  0  0999 V2000
   -8.3481   -0.4262    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4850    0.7703    0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8143    0.6679   -1.0525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7296    0.7624   -2.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9841    0.6945   -3.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8571   -0.3858   -1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6540   -0.1614   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5194    0.8999    0.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674   -1.1159   -0.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873   -0.9848    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7219    0.1678    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381    0.7850   -0.9380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768    0.6908    0.4867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0594    1.8068   -0.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750    1.2397    1.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115    1.5094    2.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832    0.9239    1.0338 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0003    0.2732    1.2402 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9007    1.0354    2.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3646    0.8216    1.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7548    0.3152    0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8664    0.7548    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2946    0.2873   -1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4244    0.3186   -1.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1584   -0.2785   -2.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5026   -1.2692   -1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170   -0.6700    0.0025 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6786   -1.7694    1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663    0.0976   -0.1788 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5441   -0.3130   -1.1333 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9113   -1.2269   -2.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418   -0.8549   -0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -0.1966    0.6173 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6333   -1.1590    1.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3133   -1.1035   -0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9870   -1.0344    1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4219   -0.1577    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7361    0.8071    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0745    1.7186    0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2695    1.7344   -2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4788   -0.0357   -2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5459    1.3069   -4.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9580    1.0508   -3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0113   -0.3442   -3.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3740   -1.3365   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5295   -0.5104   -2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998   -1.9117    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859   -0.9771    1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154    1.6876   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0842    2.1404    1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747    0.5149    2.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397    1.1903    3.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977    2.6369    2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763    1.6629    0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052   -0.7761    1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    0.7091    3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6172    2.1195    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8393    0.1846    2.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8411    1.8380    2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5303    1.4792    0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5769   -0.7672   -2.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5390    0.5808   -2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9722   -2.0800   -1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855   -1.8443   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5864   -2.4393    0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8239   -2.4199    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7664   -1.3796    2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8723    1.1664   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    0.5866   -1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -0.9076   -3.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -1.9632   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4965   -0.8101   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118   -2.1025    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4069   -1.3899    2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285   -0.7679    2.7083 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
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  1
 33 13  1  0
 33 17  1  0
 29 18  1  0
 27 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
 10 47  1  0
 10 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  6
 18 55  1  1
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 22 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 28 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  6
 30 69  1  6
 31 70  1  0
 32 71  1  0
 32 72  1  0
 34 73  1  0
 34 74  1  0
 34 75  1  0
M  END

HEADER    PROTEIN                                 19-APR-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-12         0                                  
HETATM    1  C   UNK     0      17.861 -22.395   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.527 -23.165   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.527 -24.705   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.861 -25.475   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.195 -24.705   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.195 -23.165   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.528 -22.395   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.528 -25.475   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.862 -24.705   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.862 -23.165   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.862 -20.085   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.528 -20.855   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.196 -22.395   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.196 -20.855   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.661 -20.379   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.661 -22.871   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.566 -21.625   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      15.194 -25.475   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      19.195 -21.625   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.196 -19.315   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      19.195 -20.085   0.000  0.00  0.00           O+0
HETATM   22  H   UNK     0      21.862 -21.625   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      23.196 -23.935   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      20.528 -23.935   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0      24.661 -18.839   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      23.327 -18.069   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      25.994 -18.069   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      27.328 -18.839   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      28.662 -18.069   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      28.662 -16.529   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      29.995 -18.839   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      31.329 -18.069   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      31.329 -16.529   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.663 -15.759   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      32.663 -18.839   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      33.996 -18.069   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      25.994 -19.609   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   19                                             
CONECT    7    6   10   12   24                                             
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13    7   22                                             
CONECT   11   12   14                                                       
CONECT   12    7   11   21                                                  
CONECT   13   10   16   14   23                                             
CONECT   14   11   13   15   20                                             
CONECT   15   14   17   25   37                                             
CONECT   16   13   17                                                       
CONECT   17   16   15                                                       
CONECT   18    3                                                            
CONECT   19    6                                                            
CONECT   20   14                                                            
CONECT   21   12                                                            
CONECT   22   10                                                            
CONECT   23   13                                                            
CONECT   24    7                                                            
CONECT   25   15   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36                                                       
CONECT   36   35                                                            
CONECT   37   15                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0014907
HETATM    1  C1  UNL     1      -8.348  -0.426   0.464  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.485   0.770   0.204  1.00  0.00           C  
HETATM    3  N1  UNL     1      -6.814   0.668  -1.052  1.00  0.00           N  
HETATM    4  C3  UNL     1      -7.730   0.762  -2.153  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.984   0.695  -3.485  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.857  -0.386  -1.155  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.654  -0.161  -0.320  1.00  0.00           C  
HETATM    8  O1  UNL     1      -4.519   0.900   0.338  1.00  0.00           O  
HETATM    9  O2  UNL     1      -3.667  -1.116  -0.258  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.487  -0.985   0.502  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.722   0.168   0.022  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.238   0.785  -0.938  1.00  0.00           O  
HETATM   13  C9  UNL     1      -0.477   0.691   0.487  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.059   1.807  -0.279  1.00  0.00           O  
HETATM   15  C10 UNL     1      -0.475   1.240   1.928  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.011   1.509   2.192  1.00  0.00           C  
HETATM   17  C12 UNL     1       1.683   0.924   1.034  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.000   0.273   1.240  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.901   1.035   2.133  1.00  0.00           C  
HETATM   20  C15 UNL     1       5.365   0.822   1.989  1.00  0.00           C  
HETATM   21  C16 UNL     1       5.755   0.315   0.645  1.00  0.00           C  
HETATM   22  C17 UNL     1       6.866   0.755   0.092  1.00  0.00           C  
HETATM   23  C18 UNL     1       7.295   0.287  -1.237  1.00  0.00           C  
HETATM   24  O5  UNL     1       8.424   0.319  -1.697  1.00  0.00           O  
HETATM   25  C19 UNL     1       6.158  -0.278  -2.057  1.00  0.00           C  
HETATM   26  C20 UNL     1       5.503  -1.269  -1.146  1.00  0.00           C  
HETATM   27  C21 UNL     1       4.817  -0.670   0.002  1.00  0.00           C  
HETATM   28  C22 UNL     1       4.679  -1.769   1.063  1.00  0.00           C  
HETATM   29  C23 UNL     1       3.566   0.098  -0.179  1.00  0.00           C  
HETATM   30  C24 UNL     1       2.544  -0.313  -1.133  1.00  0.00           C  
HETATM   31  O6  UNL     1       2.911  -1.227  -2.116  1.00  0.00           O  
HETATM   32  C25 UNL     1       1.242  -0.855  -0.571  1.00  0.00           C  
HETATM   33  C26 UNL     1       0.713  -0.197   0.617  1.00  0.00           C  
HETATM   34  C27 UNL     1       0.633  -1.159   1.799  1.00  0.00           C  
HETATM   35  H1  UNL     1      -8.313  -1.103  -0.401  1.00  0.00           H  
HETATM   36  H2  UNL     1      -7.987  -1.034   1.331  1.00  0.00           H  
HETATM   37  H3  UNL     1      -9.422  -0.158   0.610  1.00  0.00           H  
HETATM   38  H4  UNL     1      -6.736   0.807   1.043  1.00  0.00           H  
HETATM   39  H5  UNL     1      -8.075   1.719   0.175  1.00  0.00           H  
HETATM   40  H6  UNL     1      -8.269   1.734  -2.088  1.00  0.00           H  
HETATM   41  H7  UNL     1      -8.479  -0.036  -2.078  1.00  0.00           H  
HETATM   42  H8  UNL     1      -7.546   1.307  -4.247  1.00  0.00           H  
HETATM   43  H9  UNL     1      -5.958   1.051  -3.405  1.00  0.00           H  
HETATM   44  H10 UNL     1      -7.011  -0.344  -3.819  1.00  0.00           H  
HETATM   45  H11 UNL     1      -6.374  -1.337  -0.883  1.00  0.00           H  
HETATM   46  H12 UNL     1      -5.530  -0.510  -2.192  1.00  0.00           H  
HETATM   47  H13 UNL     1      -1.900  -1.912   0.299  1.00  0.00           H  
HETATM   48  H14 UNL     1      -2.686  -0.977   1.590  1.00  0.00           H  
HETATM   49  H15 UNL     1      -0.215   1.688  -1.228  1.00  0.00           H  
HETATM   50  H16 UNL     1      -1.084   2.140   1.936  1.00  0.00           H  
HETATM   51  H17 UNL     1      -0.875   0.515   2.636  1.00  0.00           H  
HETATM   52  H18 UNL     1       1.340   1.190   3.179  1.00  0.00           H  
HETATM   53  H19 UNL     1       1.098   2.637   2.202  1.00  0.00           H  
HETATM   54  H20 UNL     1       1.776   1.663   0.215  1.00  0.00           H  
HETATM   55  H21 UNL     1       2.905  -0.776   1.638  1.00  0.00           H  
HETATM   56  H22 UNL     1       3.652   0.709   3.193  1.00  0.00           H  
HETATM   57  H23 UNL     1       3.617   2.119   2.139  1.00  0.00           H  
HETATM   58  H24 UNL     1       5.839   0.185   2.761  1.00  0.00           H  
HETATM   59  H25 UNL     1       5.841   1.838   2.166  1.00  0.00           H  
HETATM   60  H26 UNL     1       7.530   1.479   0.573  1.00  0.00           H  
HETATM   61  H27 UNL     1       6.577  -0.767  -2.952  1.00  0.00           H  
HETATM   62  H28 UNL     1       5.539   0.581  -2.337  1.00  0.00           H  
HETATM   63  H29 UNL     1       4.972  -2.080  -1.681  1.00  0.00           H  
HETATM   64  H30 UNL     1       6.386  -1.844  -0.694  1.00  0.00           H  
HETATM   65  H31 UNL     1       5.586  -2.439   0.957  1.00  0.00           H  
HETATM   66  H32 UNL     1       3.824  -2.420   0.908  1.00  0.00           H  
HETATM   67  H33 UNL     1       4.766  -1.380   2.092  1.00  0.00           H  
HETATM   68  H34 UNL     1       3.872   1.166  -0.433  1.00  0.00           H  
HETATM   69  H35 UNL     1       2.200   0.587  -1.738  1.00  0.00           H  
HETATM   70  H36 UNL     1       2.829  -0.908  -3.032  1.00  0.00           H  
HETATM   71  H37 UNL     1       1.330  -1.963  -0.370  1.00  0.00           H  
HETATM   72  H38 UNL     1       0.496  -0.810  -1.400  1.00  0.00           H  
HETATM   73  H39 UNL     1       1.212  -2.103   1.556  1.00  0.00           H  
HETATM   74  H40 UNL     1      -0.407  -1.390   2.098  1.00  0.00           H  
HETATM   75  H41 UNL     1       1.128  -0.768   2.708  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4    6
CONECT    4    5   40   41
CONECT    5   42   43   44
CONECT    6    7   45   46
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   47   48
CONECT   11   12   12   13
CONECT   13   14   15   33
CONECT   14   49
CONECT   15   16   50   51
CONECT   16   17   52   53
CONECT   17   18   33   54
CONECT   18   19   29   55
CONECT   19   20   56   57
CONECT   20   21   58   59
CONECT   21   22   22   27
CONECT   22   23   60
CONECT   23   24   24   25
CONECT   25   26   61   62
CONECT   26   27   63   64
CONECT   27   28   29
CONECT   28   65   66   67
CONECT   29   30   68
CONECT   30   31   32   69
CONECT   31   70
CONECT   32   33   71   72
CONECT   33   34
CONECT   34   73   74   75
END

HMDB0014907
     RDKit          3D
Hydrocortamate
 75 78  0  0  0  0  0  0  0  0999 V2000
   -8.3481   -0.4262    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4850    0.7703    0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8143    0.6679   -1.0525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7296    0.7624   -2.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9841    0.6945   -3.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8571   -0.3858   -1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6540   -0.1614   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5194    0.8999    0.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674   -1.1159   -0.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873   -0.9848    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7219    0.1678    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381    0.7850   -0.9380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768    0.6908    0.4867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0594    1.8068   -0.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750    1.2397    1.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115    1.5094    2.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832    0.9239    1.0338 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0003    0.2732    1.2402 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9007    1.0354    2.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3646    0.8216    1.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7548    0.3152    0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8664    0.7548    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2946    0.2873   -1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4244    0.3186   -1.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1584   -0.2785   -2.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5026   -1.2692   -1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170   -0.6700    0.0025 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6786   -1.7694    1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663    0.0976   -0.1788 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5441   -0.3130   -1.1333 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9113   -1.2269   -2.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418   -0.8549   -0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -0.1966    0.6173 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6333   -1.1590    1.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3133   -1.1035   -0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9870   -1.0344    1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4219   -0.1577    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7361    0.8071    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0745    1.7186    0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2695    1.7344   -2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4788   -0.0357   -2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5459    1.3069   -4.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9580    1.0508   -3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0113   -0.3442   -3.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3740   -1.3365   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5295   -0.5104   -2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998   -1.9117    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859   -0.9771    1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154    1.6876   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0842    2.1404    1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747    0.5149    2.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397    1.1903    3.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977    2.6369    2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763    1.6629    0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052   -0.7761    1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    0.7091    3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6172    2.1195    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8393    0.1846    2.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8411    1.8380    2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5303    1.4792    0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5769   -0.7672   -2.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5390    0.5808   -2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9722   -2.0800   -1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855   -1.8443   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5864   -2.4393    0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8239   -2.4199    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7664   -1.3796    2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8723    1.1664   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    0.5866   -1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -0.9076   -3.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -1.9632   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4965   -0.8101   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118   -2.1025    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4069   -1.3899    2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285   -0.7679    2.7083 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
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  1
 33 13  1  0
 33 17  1  0
 29 18  1  0
 27 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
 10 47  1  0
 10 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  6
 18 55  1  1
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 22 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 28 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  6
 30 69  1  6
 31 70  1  0
 32 71  1  0
 32 72  1  0
 34 73  1  0
 34 74  1  0
 34 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
17-Hydroxycorticosterone, 21-(diethylamino)acetate	ChEBI
Hidrocortamato	ChEBI
Hydrocortamatum	ChEBI
17-Hydroxycorticosterone, 21-(diethylamino)acetic acid	Generator
Hydrocortamic acid	Generator

Chemical Formula

C₂₇H₄₁NO₆

Average Molecular Weight

475.6175

Monoisotopic Molecular Weight

475.293388049

IUPAC Name

2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-2-oxoethyl 2-(diethylamino)acetate

Traditional Name

hidrocortamato

CAS Registry Number

76-47-1

SMILES

[H][C@@]12CC[C@](O)(C(=O)COC(=O)CN(CC)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

InChI Identifier

InChI=1S/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1

InChI Key

FWFVLWGEFDIZMJ-FOMYWIRZSA-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
Oxosteroid
Hydroxysteroid
3-oxosteroid
11-beta-hydroxysteroid
11-hydroxysteroid
17-hydroxysteroid
Delta-4-steroid
Alpha-amino acid ester
Alpha-amino acid or derivatives
Alpha-acyloxy ketone
Cyclohexenone
Tertiary alcohol
Cyclic alcohol
Alpha-hydroxy ketone
Carboxylic acid ester
Cyclic ketone
Amino acid or derivatives
Ketone
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Organooxygen compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Organic oxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3-oxo steroid (CHEBI:50851 )
glycinyl ester (CHEBI:50851 )
11beta-hydroxy steroid (CHEBI:50851 )
17alpha-hydroxy steroid (CHEBI:50851 )
glucocorticoid (CHEBI:50851 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Source

Exogenous

Exogenous (HMDB: HMDB0014907)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.086 g/L	Not Available
LogP	1.2	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.086 g/L	ALOGPS
logP	2.82	ALOGPS
logP	2.32	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.61	ChemAxon
pKa (Strongest Basic)	6.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	104.14 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	129.48 m³·mol⁻¹	ChemAxon
Polarizability	53.29 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DarkChem	[M+H]+	214.124	31661259
DarkChem	[M-H]-	209.79	31661259
DeepCCS	[M-2H]-	245.275	30932474
DeepCCS	[M+Na]+	220.664	30932474
AllCCS	[M+H]+	213.1	32859911
AllCCS	[M+H-H2O]+	211.5	32859911
AllCCS	[M+NH4]+	214.6	32859911
AllCCS	[M+Na]+	215.0	32859911
AllCCS	[M-H]-	208.0	32859911
AllCCS	[M+Na-2H]-	210.0	32859911
AllCCS	[M+HCOO]-	212.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.85 minutes	32390414
Predicted by Siyang on May 30, 2022	11.446 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.0 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2359.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	146.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	199.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	151.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	127.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	437.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	494.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	168.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	928.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	421.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1298.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	294.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	342.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	272.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	200.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	49.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydrocortamate	[H][C@@]12CC[C@](O)(C(=O)COC(=O)CN(CC)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	4536.5	Standard polar	33892256
Hydrocortamate	[H][C@@]12CC[C@](O)(C(=O)COC(=O)CN(CC)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	3447.4	Standard non polar	33892256
Hydrocortamate	[H][C@@]12CC[C@](O)(C(=O)COC(=O)CN(CC)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	3971.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydrocortamate,1TMS,isomer #1	CCN(CC)CC(=O)OCC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3877.6	Semi standard non polar	33892256
Hydrocortamate,1TMS,isomer #2	CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C)C[C@@]21C	3708.8	Semi standard non polar	33892256
Hydrocortamate,1TMS,isomer #3	CCN(CC)CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3728.7	Semi standard non polar	33892256
Hydrocortamate,1TMS,isomer #4	CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3737.6	Semi standard non polar	33892256
Hydrocortamate,2TMS,isomer #1	CCN(CC)CC(=O)OCC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C)C[C@@]21C	3759.4	Semi standard non polar	33892256
Hydrocortamate,2TMS,isomer #2	CCN(CC)CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3767.4	Semi standard non polar	33892256
Hydrocortamate,2TMS,isomer #3	CCN(CC)CC(=O)OCC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3762.4	Semi standard non polar	33892256
Hydrocortamate,2TMS,isomer #4	CCN(CC)CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C)C[C@@]21C	3593.5	Semi standard non polar	33892256
Hydrocortamate,2TMS,isomer #5	CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C)C[C@@]21C	3599.1	Semi standard non polar	33892256
Hydrocortamate,2TMS,isomer #6	CCN(CC)CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3607.5	Semi standard non polar	33892256
Hydrocortamate,3TMS,isomer #1	CCN(CC)CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C)C[C@@]21C	3659.7	Semi standard non polar	33892256
Hydrocortamate,3TMS,isomer #1	CCN(CC)CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C)C[C@@]21C	3585.6	Standard non polar	33892256
Hydrocortamate,3TMS,isomer #1	CCN(CC)CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C)C[C@@]21C	4215.7	Standard polar	33892256
Hydrocortamate,3TMS,isomer #2	CCN(CC)CC(=O)OCC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C)C[C@@]21C	3666.8	Semi standard non polar	33892256
Hydrocortamate,3TMS,isomer #2	CCN(CC)CC(=O)OCC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C)C[C@@]21C	3638.3	Standard non polar	33892256
Hydrocortamate,3TMS,isomer #2	CCN(CC)CC(=O)OCC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C)C[C@@]21C	4226.7	Standard polar	33892256
Hydrocortamate,3TMS,isomer #3	CCN(CC)CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3665.2	Semi standard non polar	33892256
Hydrocortamate,3TMS,isomer #3	CCN(CC)CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3684.1	Standard non polar	33892256
Hydrocortamate,3TMS,isomer #3	CCN(CC)CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	4283.6	Standard polar	33892256
Hydrocortamate,3TMS,isomer #4	CCN(CC)CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C)C[C@@]21C	3507.6	Semi standard non polar	33892256
Hydrocortamate,3TMS,isomer #4	CCN(CC)CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C)C[C@@]21C	3599.4	Standard non polar	33892256
Hydrocortamate,3TMS,isomer #4	CCN(CC)CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C)C[C@@]21C	4350.0	Standard polar	33892256
Hydrocortamate,4TMS,isomer #1	CCN(CC)CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C)C[C@@]21C	3572.3	Semi standard non polar	33892256
Hydrocortamate,4TMS,isomer #1	CCN(CC)CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C)C[C@@]21C	3605.0	Standard non polar	33892256
Hydrocortamate,4TMS,isomer #1	CCN(CC)CC(=O)OC=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C)C[C@@]21C	4141.4	Standard polar	33892256
Hydrocortamate,1TBDMS,isomer #1	CCN(CC)CC(=O)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	4108.2	Semi standard non polar	33892256
Hydrocortamate,1TBDMS,isomer #2	CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3938.0	Semi standard non polar	33892256
Hydrocortamate,1TBDMS,isomer #3	CCN(CC)CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3946.4	Semi standard non polar	33892256
Hydrocortamate,1TBDMS,isomer #4	CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3961.1	Semi standard non polar	33892256
Hydrocortamate,2TBDMS,isomer #1	CCN(CC)CC(=O)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	4209.1	Semi standard non polar	33892256
Hydrocortamate,2TBDMS,isomer #2	CCN(CC)CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	4212.0	Semi standard non polar	33892256
Hydrocortamate,2TBDMS,isomer #3	CCN(CC)CC(=O)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	4219.3	Semi standard non polar	33892256
Hydrocortamate,2TBDMS,isomer #4	CCN(CC)CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	4032.3	Semi standard non polar	33892256
Hydrocortamate,2TBDMS,isomer #5	CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	4033.0	Semi standard non polar	33892256
Hydrocortamate,2TBDMS,isomer #6	CCN(CC)CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	4044.9	Semi standard non polar	33892256
Hydrocortamate,3TBDMS,isomer #1	CCN(CC)CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	4287.5	Semi standard non polar	33892256
Hydrocortamate,3TBDMS,isomer #1	CCN(CC)CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	4179.7	Standard non polar	33892256
Hydrocortamate,3TBDMS,isomer #1	CCN(CC)CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	4371.4	Standard polar	33892256
Hydrocortamate,3TBDMS,isomer #2	CCN(CC)CC(=O)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	4293.4	Semi standard non polar	33892256
Hydrocortamate,3TBDMS,isomer #2	CCN(CC)CC(=O)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	4179.6	Standard non polar	33892256
Hydrocortamate,3TBDMS,isomer #2	CCN(CC)CC(=O)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	4383.7	Standard polar	33892256
Hydrocortamate,3TBDMS,isomer #3	CCN(CC)CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	4299.9	Semi standard non polar	33892256
Hydrocortamate,3TBDMS,isomer #3	CCN(CC)CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	4197.6	Standard non polar	33892256
Hydrocortamate,3TBDMS,isomer #3	CCN(CC)CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	4445.1	Standard polar	33892256
Hydrocortamate,3TBDMS,isomer #4	CCN(CC)CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	4103.0	Semi standard non polar	33892256
Hydrocortamate,3TBDMS,isomer #4	CCN(CC)CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	4129.8	Standard non polar	33892256
Hydrocortamate,3TBDMS,isomer #4	CCN(CC)CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	4525.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hydrocortamate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9433200000-71a50fe902c19f04fdb3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydrocortamate GC-MS (2 TMS) - 70eV, Positive	splash10-000b-8512904000-58ebf0353dfb589d8721	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydrocortamate 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 - Hydrocortamate 10V, Positive-QTOF	splash10-0570-2216900000-a2921ebd15beb8fd9dbf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrocortamate 20V, Positive-QTOF	splash10-004s-3649400000-8ec69e8d2d9f5995ef61	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrocortamate 40V, Positive-QTOF	splash10-0a4r-5291000000-87b77aaf295927b69a0c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrocortamate 10V, Negative-QTOF	splash10-03l0-1903400000-5fae868e007ace908efe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrocortamate 20V, Negative-QTOF	splash10-001i-3914000000-79905915283214247d2c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrocortamate 40V, Negative-QTOF	splash10-0kai-9825000000-dac4d42650d13341e07f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrocortamate 10V, Positive-QTOF	splash10-004i-1005900000-83c685e7c4c2a151b2ad	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrocortamate 20V, Positive-QTOF	splash10-0909-2911200000-dccfe58b7778125af175	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrocortamate 40V, Positive-QTOF	splash10-06rl-9340000000-3db16427557c03bdae77	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrocortamate 10V, Negative-QTOF	splash10-00di-0106900000-e29f4515a6e1fcb18a58	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrocortamate 20V, Negative-QTOF	splash10-001i-5709000000-9b1e9efe8b634989f0df	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrocortamate 40V, Negative-QTOF	splash10-0udl-9537000000-787a84054e6b6fa715bf	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00769	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00769	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00769

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

75860

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Hydrocortamate

METLIN ID

Not Available

PubChem Compound

84088

PDB ID

Not Available

ChEBI ID

50851

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

References

El-Sankary W, Bombail V, Gibson GG, Plant N: Glucocorticoid-mediated induction of CYP3A4 is decreased by disruption of a protein: DNA interaction distinct from the pregnane X receptor response element. Drug Metab Dispos. 2002 Sep;30(9):1029-34. [PubMed:12167569 ]

Showing metabocard for Hydrocortamate (HMDB0014907)

MOL for HMDB0014907 (Hydrocortamate)

3D MOL for HMDB0014907 (Hydrocortamate)

3D SDF for HMDB0014907 (Hydrocortamate)

3D-SDF for HMDB0014907 (Hydrocortamate)

PDB for HMDB0014907 (Hydrocortamate)

3D PDB for HMDB0014907 (Hydrocortamate)

SMILES for HMDB0014907 (Hydrocortamate)

INCHI for HMDB0014907 (Hydrocortamate)

Structure for HMDB0014907 (Hydrocortamate)

3D Structure for HMDB0014907 (Hydrocortamate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References