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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:29:58 UTC

Update Date

2021-09-26 23:01:56 UTC

HMDB ID

HMDB0250470

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cortivazol

Description

Cortivazol, also known as dilaster or idaltim, belongs to the class of organic compounds known as pregnane steroids. These are steroids with a structure based on the 21-carbon pregnane skeleton. Based on a literature review a significant number of articles have been published on Cortivazol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cortivazol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cortivazol 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


  Mrv1652309112109302D          

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M  END

HMDB0250470
     RDKit          3D
Cortivazol
 77 82  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112109302D          

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    9.1922   -0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8142    0.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2602    0.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0843    0.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4623    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0163   -0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642    0.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 18 26  1  0  0  0  0
 17 27  1  0  0  0  0
 15 28  1  0  0  0  0
 13 29  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 10 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
  7 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250470

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC2C3C=C(C)C4=CC5=C(CC4(C)C3C(O)CC2(C)C1(O)C(=O)COC(C)=O)C=NN5C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21)13-24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3

> <INCHI_KEY>
RKHQGWMMUURILY-UHFFFAOYSA-N

> <FORMULA>
C32H38N2O5

> <MOLECULAR_WEIGHT>
530.665

> <EXACT_MASS>
530.278072332

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
59.625084731987485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{17,20-dihydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,9,11-tetraen-17-yl}-2-oxoethyl acetate

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.628784527333331

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.767840073803601

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.467162306918546

> <JCHEM_PKA_STRONGEST_BASIC>
2.0486816998633306

> <JCHEM_POLAR_SURFACE_AREA>
101.65

> <JCHEM_REFRACTIVITY>
149.97699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{17,20-dihydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,9,11-tetraen-17-yl}-2-oxoethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250470
     RDKit          3D
Cortivazol
 77 82  0  0  0  0  0  0  0  0999 V2000
    8.1725   -0.4875   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    0.3335    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9556    1.4997   -0.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7245   -0.2271    1.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    0.3850    2.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    0.7245    1.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    1.4508    2.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    0.3030    0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7327   -0.5664   -0.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654    1.4887   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281    1.2986   -1.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178    1.7690   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343    0.8723    0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1780    0.5792    0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210    1.8312   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852    1.7107   -0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442    2.8157   -1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341    0.3837   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    0.2836   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146   -0.9888   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5194   -2.1061   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4162   -3.1750   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6418   -2.6347    0.0531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6099   -1.3153    0.0729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6906   -0.3951    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7247    0.5514    1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7537    1.4539    1.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8072    1.4263    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7915    0.4927   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7414   -0.4221   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452   -2.0499   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -0.8127   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184   -1.0497   -2.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827   -0.5222   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470   -1.7626   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225   -2.3349    1.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991   -1.3212   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162   -0.3212    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157   -1.0648    2.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2198   -0.0457   -1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1704   -0.5135   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8012   -1.5201   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923    1.2794    2.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939   -0.3048    3.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7473   -1.4706    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2161    2.3575    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0442    2.0090   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4849    0.2563   -1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061    1.5722   -2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787    2.8610   -0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7446    1.5907   -1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174    1.4147    1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852    0.4002    1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755    2.7758   -0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679    2.5738   -2.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8300    3.7459   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458    3.0258   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1760    1.2360   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1646   -4.2324   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9122    0.5916    1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7758    2.2002    2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6160    2.1510    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6266    0.4908   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7892   -1.1238   -1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7481   -2.1191    0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035   -2.9841   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106   -2.0649   -2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758   -0.2585   -2.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6891   -1.0741   -2.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510   -0.1460   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218   -2.4994   -0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002   -3.3003    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155   -2.2079   -0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699   -0.8757   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073   -2.1570    1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083   -0.7851    2.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560   -0.9451    2.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 21 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38  8  1  0
 38 13  1  0
 34 14  1  0
 32 18  1  0
 24 20  1  0
 30 25  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  0
  5 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 17 55  1  0
 17 56  1  0
 17 57  1  0
 19 58  1  0
 22 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 31 66  1  0
 33 67  1  0
 33 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 37 74  1  0
 39 75  1  0
 39 76  1  0
 39 77  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       3.775  -2.888   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.264  -3.280   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.457  -2.305   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.752  -3.138   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.238  -2.732   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.629  -1.242   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.115  -0.837   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.209  -1.921   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.695  -1.515   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.789  -2.599   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.397  -4.088   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.912  -4.494   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.818  -3.410   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.332  -3.816   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.940  -5.305   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.455  -5.711   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.361  -4.627   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.823  -4.715   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.734  -6.252   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.021  -7.098   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.358  -6.944   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.268  -8.481   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.892  -9.172   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.803 -10.710   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.605  -8.326   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.462  -5.435   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.816  -6.067   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.035  -6.389   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.426  -4.899   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.693  -4.921   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      16.885  -3.946   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      16.326  -2.511   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      17.159  -1.215   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.453   0.154   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.286   1.449   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.824   1.376   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.530   0.007   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.697  -1.289   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.506   0.653   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   39                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   32                                                  
CONECT   11   10   12   30                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8   14   29                                             
CONECT   14   13    5   15                                                  
CONECT   15   14   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16    4   18   27                                             
CONECT   18   17    2   19   26                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   18                                                            
CONECT   27   17                                                            
CONECT   28   15                                                            
CONECT   29   13                                                            
CONECT   30   11   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   10   33                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39    7                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

COMPND    HMDB0250470
HETATM    1  C1  UNL     1       8.172  -0.488  -0.591  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.260   0.333   0.248  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.956   1.500  -0.036  1.00  0.00           O  
HETATM    4  O2  UNL     1       6.724  -0.227   1.400  1.00  0.00           O  
HETATM    5  C3  UNL     1       5.857   0.385   2.286  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.511   0.725   1.791  1.00  0.00           C  
HETATM    7  O3  UNL     1       3.855   1.451   2.565  1.00  0.00           O  
HETATM    8  C5  UNL     1       3.887   0.303   0.521  1.00  0.00           C  
HETATM    9  O4  UNL     1       4.733  -0.566  -0.147  1.00  0.00           O  
HETATM   10  C6  UNL     1       3.665   1.489  -0.353  1.00  0.00           C  
HETATM   11  C7  UNL     1       4.228   1.299  -1.749  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.218   1.769  -0.343  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.634   0.872   0.709  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.178   0.579   0.495  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.421   1.831  -0.080  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.685   1.711  -0.542  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.444   2.816  -1.138  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.334   0.384  -0.420  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.622   0.284  -0.192  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.315  -0.989  -0.041  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.519  -2.106  -0.128  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.416  -3.175  -0.067  1.00  0.00           C  
HETATM   23  N1  UNL     1      -5.642  -2.635   0.053  1.00  0.00           N  
HETATM   24  N2  UNL     1      -5.610  -1.315   0.073  1.00  0.00           N  
HETATM   25  C19 UNL     1      -6.691  -0.395   0.189  1.00  0.00           C  
HETATM   26  C20 UNL     1      -6.725   0.551   1.191  1.00  0.00           C  
HETATM   27  C21 UNL     1      -7.754   1.454   1.331  1.00  0.00           C  
HETATM   28  C22 UNL     1      -8.807   1.426   0.438  1.00  0.00           C  
HETATM   29  C23 UNL     1      -8.792   0.493  -0.566  1.00  0.00           C  
HETATM   30  C24 UNL     1      -7.741  -0.422  -0.701  1.00  0.00           C  
HETATM   31  C25 UNL     1      -2.045  -2.050  -0.149  1.00  0.00           C  
HETATM   32  C26 UNL     1      -1.521  -0.813  -0.721  1.00  0.00           C  
HETATM   33  C27 UNL     1      -1.618  -1.050  -2.285  1.00  0.00           C  
HETATM   34  C28 UNL     1      -0.083  -0.522  -0.468  1.00  0.00           C  
HETATM   35  C29 UNL     1       0.747  -1.763  -0.191  1.00  0.00           C  
HETATM   36  O5  UNL     1       0.522  -2.335   1.036  1.00  0.00           O  
HETATM   37  C30 UNL     1       2.199  -1.321  -0.355  1.00  0.00           C  
HETATM   38  C31 UNL     1       2.516  -0.321   0.743  1.00  0.00           C  
HETATM   39  C32 UNL     1       2.516  -1.065   2.049  1.00  0.00           C  
HETATM   40  H1  UNL     1       8.220  -0.046  -1.611  1.00  0.00           H  
HETATM   41  H2  UNL     1       9.170  -0.514  -0.108  1.00  0.00           H  
HETATM   42  H3  UNL     1       7.801  -1.520  -0.645  1.00  0.00           H  
HETATM   43  H4  UNL     1       6.392   1.279   2.695  1.00  0.00           H  
HETATM   44  H5  UNL     1       5.794  -0.305   3.188  1.00  0.00           H  
HETATM   45  H6  UNL     1       4.747  -1.471   0.219  1.00  0.00           H  
HETATM   46  H7  UNL     1       4.216   2.357   0.098  1.00  0.00           H  
HETATM   47  H8  UNL     1       5.044   2.009  -1.947  1.00  0.00           H  
HETATM   48  H9  UNL     1       4.485   0.256  -1.976  1.00  0.00           H  
HETATM   49  H10 UNL     1       3.406   1.572  -2.465  1.00  0.00           H  
HETATM   50  H11 UNL     1       2.079   2.861  -0.076  1.00  0.00           H  
HETATM   51  H12 UNL     1       1.745   1.591  -1.347  1.00  0.00           H  
HETATM   52  H13 UNL     1       1.717   1.415   1.677  1.00  0.00           H  
HETATM   53  H14 UNL     1      -0.285   0.400   1.490  1.00  0.00           H  
HETATM   54  H15 UNL     1       0.076   2.776  -0.140  1.00  0.00           H  
HETATM   55  H16 UNL     1      -2.768   2.574  -2.166  1.00  0.00           H  
HETATM   56  H17 UNL     1      -1.830   3.746  -1.235  1.00  0.00           H  
HETATM   57  H18 UNL     1      -3.346   3.026  -0.511  1.00  0.00           H  
HETATM   58  H19 UNL     1      -4.176   1.236  -0.119  1.00  0.00           H  
HETATM   59  H20 UNL     1      -4.165  -4.232  -0.109  1.00  0.00           H  
HETATM   60  H21 UNL     1      -5.912   0.592   1.900  1.00  0.00           H  
HETATM   61  H22 UNL     1      -7.776   2.200   2.125  1.00  0.00           H  
HETATM   62  H23 UNL     1      -9.616   2.151   0.565  1.00  0.00           H  
HETATM   63  H24 UNL     1      -9.627   0.491  -1.252  1.00  0.00           H  
HETATM   64  H25 UNL     1      -7.789  -1.124  -1.503  1.00  0.00           H  
HETATM   65  H26 UNL     1      -1.748  -2.119   0.945  1.00  0.00           H  
HETATM   66  H27 UNL     1      -1.703  -2.984  -0.659  1.00  0.00           H  
HETATM   67  H28 UNL     1      -1.211  -2.065  -2.456  1.00  0.00           H  
HETATM   68  H29 UNL     1      -1.076  -0.259  -2.796  1.00  0.00           H  
HETATM   69  H30 UNL     1      -2.689  -1.074  -2.554  1.00  0.00           H  
HETATM   70  H31 UNL     1       0.351  -0.146  -1.453  1.00  0.00           H  
HETATM   71  H32 UNL     1       0.522  -2.499  -0.983  1.00  0.00           H  
HETATM   72  H33 UNL     1       0.700  -3.300   0.969  1.00  0.00           H  
HETATM   73  H34 UNL     1       2.816  -2.208  -0.199  1.00  0.00           H  
HETATM   74  H35 UNL     1       2.270  -0.876  -1.369  1.00  0.00           H  
HETATM   75  H36 UNL     1       2.707  -2.157   1.829  1.00  0.00           H  
HETATM   76  H37 UNL     1       3.308  -0.785   2.750  1.00  0.00           H  
HETATM   77  H38 UNL     1       1.556  -0.945   2.603  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   43   44
CONECT    6    7    7    8
CONECT    8    9   10   38
CONECT    9   45
CONECT   10   11   12   46
CONECT   11   47   48   49
CONECT   12   13   50   51
CONECT   13   14   38   52
CONECT   14   15   34   53
CONECT   15   16   16   54
CONECT   16   17   18
CONECT   17   55   56   57
CONECT   18   19   19   32
CONECT   19   20   58
CONECT   20   21   21   24
CONECT   21   22   31
CONECT   22   23   23   59
CONECT   23   24
CONECT   24   25
CONECT   25   26   26   30
CONECT   26   27   60
CONECT   27   28   28   61
CONECT   28   29   62
CONECT   29   30   30   63
CONECT   30   64
CONECT   31   32   65   66
CONECT   32   33   34
CONECT   33   67   68   69
CONECT   34   35   70
CONECT   35   36   37   71
CONECT   36   72
CONECT   37   38   73   74
CONECT   38   39
CONECT   39   75   76   77
END

HMDB0250470
     RDKit          3D
Cortivazol
 77 82  0  0  0  0  0  0  0  0999 V2000
    8.1725   -0.4875   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    0.3335    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9556    1.4997   -0.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7245   -0.2271    1.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    0.3850    2.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    0.7245    1.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    1.4508    2.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    0.3030    0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7327   -0.5664   -0.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654    1.4887   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281    1.2986   -1.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178    1.7690   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343    0.8723    0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1780    0.5792    0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210    1.8312   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852    1.7107   -0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442    2.8157   -1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341    0.3837   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    0.2836   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146   -0.9888   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5194   -2.1061   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4162   -3.1750   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6418   -2.6347    0.0531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6099   -1.3153    0.0729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6906   -0.3951    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7247    0.5514    1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7537    1.4539    1.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8072    1.4263    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7915    0.4927   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7414   -0.4221   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452   -2.0499   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -0.8127   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184   -1.0497   -2.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827   -0.5222   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470   -1.7626   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225   -2.3349    1.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991   -1.3212   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162   -0.3212    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157   -1.0648    2.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2198   -0.0457   -1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1704   -0.5135   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8012   -1.5201   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923    1.2794    2.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939   -0.3048    3.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7473   -1.4706    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2161    2.3575    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0442    2.0090   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4849    0.2563   -1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061    1.5722   -2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787    2.8610   -0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7446    1.5907   -1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174    1.4147    1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852    0.4002    1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755    2.7758   -0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679    2.5738   -2.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8300    3.7459   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458    3.0258   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1760    1.2360   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1646   -4.2324   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9122    0.5916    1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7758    2.2002    2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6160    2.1510    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6266    0.4908   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7892   -1.1238   -1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7481   -2.1191    0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035   -2.9841   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106   -2.0649   -2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758   -0.2585   -2.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6891   -1.0741   -2.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510   -0.1460   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218   -2.4994   -0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002   -3.3003    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155   -2.2079   -0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699   -0.8757   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073   -2.1570    1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083   -0.7851    2.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560   -0.9451    2.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 21 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38  8  1  0
 38 13  1  0
 34 14  1  0
 32 18  1  0
 24 20  1  0
 30 25  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  0
  5 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 17 55  1  0
 17 56  1  0
 17 57  1  0
 19 58  1  0
 22 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 31 66  1  0
 33 67  1  0
 33 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 37 74  1  0
 39 75  1  0
 39 76  1  0
 39 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dilaster	HMDB
Idaltim	HMDB

Chemical Formula

C₃₂H₃₈N₂O₅

Average Molecular Weight

530.665

Monoisotopic Molecular Weight

530.278072332

IUPAC Name

2-{17,20-dihydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,9,11-tetraen-17-yl}-2-oxoethyl acetate

Traditional Name

2-{17,20-dihydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,9,11-tetraen-17-yl}-2-oxoethyl acetate

CAS Registry Number

Not Available

SMILES

CC1CC2C3C=C(C)C4=CC5=C(CC4(C)C3C(O)CC2(C)C1(O)C(=O)COC(C)=O)C=NN5C1=CC=CC=C1

InChI Identifier

InChI=1S/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21)13-24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3

InChI Key

RKHQGWMMUURILY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pregnane steroids. These are steroids with a structure based on the 21-carbon pregnane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Pregnane steroids

Alternative Parents

Substituents

20-oxosteroid
Pregnane-skeleton
Hydroxysteroid
Oxosteroid
11-hydroxysteroid
17-hydroxysteroid
Phenylpyrazole
Alpha-acyloxy ketone
Benzenoid
Monocyclic benzene moiety
Alpha-hydroxy ketone
Azole
Heteroaromatic compound
Tertiary alcohol
Pyrazole
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Ketone
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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 (HMDB: HMDB0250470)

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	3.48	ALOGPS
logP	3.63	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12.47	ChemAxon
pKa (Strongest Basic)	2.05	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	101.65 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	149.98 m³·mol⁻¹	ChemAxon
Polarizability	59.63 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	233.408	30932474
DeepCCS	[M-H]-	231.013	30932474
DeepCCS	[M-2H]-	263.898	30932474
DeepCCS	[M+Na]+	239.321	30932474
AllCCS	[M+H]+	228.5	32859911
AllCCS	[M+H-H2O]+	227.0	32859911
AllCCS	[M+NH4]+	229.8	32859911
AllCCS	[M+Na]+	230.2	32859911
AllCCS	[M-H]-	220.7	32859911
AllCCS	[M+Na-2H]-	222.7	32859911
AllCCS	[M+HCOO]-	225.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	16.8159 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.82 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3270.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	248.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	238.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	168.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	173.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	697.3 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	719.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	85.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1404.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	611.0 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	1788.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	457.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	542.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	152.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	243.6 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	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cortivazol	CC1CC2C3C=C(C)C4=CC5=C(CC4(C)C3C(O)CC2(C)C1(O)C(=O)COC(C)=O)C=NN5C1=CC=CC=C1	5321.7	Standard polar	33892256
Cortivazol	CC1CC2C3C=C(C)C4=CC5=C(CC4(C)C3C(O)CC2(C)C1(O)C(=O)COC(C)=O)C=NN5C1=CC=CC=C1	3407.0	Standard non polar	33892256
Cortivazol	CC1CC2C3C=C(C)C4=CC5=C(CC4(C)C3C(O)CC2(C)C1(O)C(=O)COC(C)=O)C=NN5C1=CC=CC=C1	4273.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cortivazol,3TMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)C(C)CC2C3C=C(C)C4=CC5=C(C=NN5C5=CC=CC=C5)CC4(C)C3C(O[Si](C)(C)C)CC21C	4292.1	Semi standard non polar	33892256
Cortivazol,3TMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)C(C)CC2C3C=C(C)C4=CC5=C(C=NN5C5=CC=CC=C5)CC4(C)C3C(O[Si](C)(C)C)CC21C	4034.6	Standard non polar	33892256
Cortivazol,3TMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)C(C)CC2C3C=C(C)C4=CC5=C(C=NN5C5=CC=CC=C5)CC4(C)C3C(O[Si](C)(C)C)CC21C	4912.9	Standard polar	33892256
Cortivazol,3TBDMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C(C)CC2C3C=C(C)C4=CC5=C(C=NN5C5=CC=CC=C5)CC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC21C	4806.3	Semi standard non polar	33892256
Cortivazol,3TBDMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C(C)CC2C3C=C(C)C4=CC5=C(C=NN5C5=CC=CC=C5)CC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC21C	4720.2	Standard non polar	33892256
Cortivazol,3TBDMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C(C)CC2C3C=C(C)C4=CC5=C(C=NN5C5=CC=CC=C5)CC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC21C	5096.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cortivazol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortivazol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortivazol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortivazol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortivazol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortivazol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortivazol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortivazol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortivazol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortivazol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortivazol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortivazol GC-MS (TBDMS_2_3) - 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 - Cortivazol 10V, Positive-QTOF	splash10-0ue9-0000940000-3e61e31af05534666ff4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortivazol 20V, Positive-QTOF	splash10-00fr-1095820000-bbadac48f7a5391695f6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortivazol 40V, Positive-QTOF	splash10-006y-4095510000-4edf46a10d08e11d1832	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortivazol 10V, Negative-QTOF	splash10-0a4i-4000910000-3a0e527474bc764d936e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortivazol 20V, Negative-QTOF	splash10-056r-2000900000-9aa779a5dece23df9042	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortivazol 40V, Negative-QTOF	splash10-054x-1002900000-68cdf94e3f32125f51b1	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

368881

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cortivazol

METLIN ID

Not Available

PubChem Compound

416706

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 Cortivazol (HMDB0250470)

MOL for HMDB0250470 (Cortivazol)

3D MOL for HMDB0250470 (Cortivazol)

3D SDF for HMDB0250470 (Cortivazol)

3D-SDF for HMDB0250470 (Cortivazol)

PDB for HMDB0250470 (Cortivazol)

3D PDB for HMDB0250470 (Cortivazol)

SMILES for HMDB0250470 (Cortivazol)

INCHI for HMDB0250470 (Cortivazol)

Structure for HMDB0250470 (Cortivazol)

3D Structure for HMDB0250470 (Cortivazol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra