NP-MRD: Showing NP-Card for 6beta-Hydroxytestosterone (NP0087474)

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Record Information

Version

2.0

Created at

2022-05-11 16:50:40 UTC

Updated at

2022-05-11 16:50:40 UTC

NP-MRD ID

NP0087474

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6beta-Hydroxytestosterone

Description

DG(O-16:0/18:0/0:0) Belongs to the class of organic compounds known as 1-alkyl,2-acylglycerols. These are glycerides consisting of two fatty acyl chains covalently bonded to a glycerol molecule at the 1- and 2-positions through an ether and an ester linkage, respectively. Ether lipids are called plasmalogens (1-O-1'-alkenyl-2-acylglycerophospholipids) if these are glycerol-containing phospholipids with an unsaturated O-(1-alkenyl) (vinyl ether) group at the first position on the glycerol chain. DG(O-16:0/18:0/0:0) Is an extremely weak basic (essentially neutral) compound (based on its pKa). Plasmalogens as well as some 1-O-alkyl lipids are ubiquitous and sometimes major parts of the cell membranes in mammals and anaerobic bacteria. Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. DG(O-16:0/18:0/0:0) Is converted from 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate via phosphatidate phosphatase (EC: 3.1.3.4).

Structure

MOL 3D MOL SDF PDB SMILES InChI

 
  Mrv0541 02231220352D          
 
 25 28  0  0  1  0            999 V2000
   11.9042  -12.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9042  -13.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6187  -13.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3332  -13.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3332  -12.4814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6187  -12.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0476  -13.7189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7621  -13.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7621  -12.4814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0476  -12.0689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4767  -12.0689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4767  -11.2439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7621  -10.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0476  -11.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9055  -12.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9055  -11.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1910  -10.8315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0492  -12.8939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4930  -12.8939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7930  -11.6564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4930  -10.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1942  -10.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1646  -13.7337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3314  -11.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0581  -14.5678    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  6  0  0  0
 11 19  1  6  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
  2 23  2  0  0  0  0
  5 24  1  1  0  0  0
  7 25  1  1  0  0  0
M  END

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
    2.7516    1.4291    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043    0.4532   -0.5294 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5415    1.0125   -1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355    1.2906   -1.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897    0.0102   -0.5726 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3783   -0.3687    0.6100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2354   -1.4170    1.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680   -0.7549    2.1261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0515    0.3562    2.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3722   -0.4100    1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6661   -0.6309    1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6574   -0.3342    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8640   -0.1179    0.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1898   -0.2892   -1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144   -0.5709   -1.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270    0.1574   -0.2738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3425    1.6177   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787   -0.7840    0.0146 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6927   -1.3429    0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555   -1.2611    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494   -0.2155   -1.0210 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7104    0.6451   -1.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8717    1.5191    0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    2.4599    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642    1.2104    1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680    0.3784   -2.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712    2.0039   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538    2.0627   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401    1.6482   -1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028   -0.7574   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518    0.5627    1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776   -1.6363    2.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5063   -2.3376    0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858   -1.4824    2.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3034    0.3144    3.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410   -1.0562    2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7193   -1.0840   -1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4062    0.6651   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533   -1.6545   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3345   -0.3302   -2.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873    1.8852   -1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7005    2.2920    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3782    1.7665    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034   -1.4419   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921   -0.7403    1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384   -2.4024    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520   -2.2563   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075   -0.8901    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986   -0.7662   -1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4541    1.5926   -1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21  2  1  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
  2 18  1  0
 16  5  1  0
  6 18  1  0
 16 10  1  0
 18 44  1  6
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  6
 22 50  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  6
  6 31  1  1
  7 32  1  0
  7 33  1  0
  8 34  1  1
  9 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
M  END

 
  Mrv0541 02231220352D          
 
 25 28  0  0  1  0            999 V2000
   11.9042  -12.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9042  -13.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6187  -13.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3332  -13.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3332  -12.4814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6187  -12.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0476  -13.7189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7621  -13.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7621  -12.4814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0476  -12.0689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4767  -12.0689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4767  -11.2439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7621  -10.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0476  -11.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9055  -12.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9055  -11.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1910  -10.8315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0492  -12.8939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4930  -12.8939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7930  -11.6564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4930  -10.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1942  -10.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1646  -13.7337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3314  -11.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0581  -14.5678    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  6  0  0  0
 11 19  1  6  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
  2 23  2  0  0  0  0
  5 24  1  1  0  0  0
  7 25  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0087474

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@@H](O)C2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16+,17-,18+,19-/m0/s1

> <INCHI_KEY>
XSEGWEUVSZRCBC-ZVBLRVHNSA-N

> <FORMULA>
C19H28O3

> <MOLECULAR_WEIGHT>
304.4238

> <EXACT_MASS>
304.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.68790212065346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,8R,10R,11S,14S,15S)-8,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.134612230666667

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.37770476917711

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.545772486560175

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839872665979221

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
85.94529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6β-hydroxytestosterone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      22.221 -23.299   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.221 -24.839   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.555 -25.609   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.889 -24.839   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.889 -23.299   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.555 -22.529   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.222 -25.609   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.556 -24.839   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.556 -23.299   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.222 -22.529   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.890 -22.529   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.890 -20.989   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.556 -20.219   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.222 -20.989   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.557 -22.529   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.557 -20.989   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.223 -20.219   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0      26.225 -24.069   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0      28.920 -24.069   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0      27.614 -21.759   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0      28.920 -19.449   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      30.229 -18.679   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      20.841 -25.636   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      24.885 -21.714   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      26.242 -27.193   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   24                                             
CONECT    6    5    1                                                       
CONECT    7    4    8   25                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   20                                             
CONECT   10    9    5   14   18                                             
CONECT   11    9   12   15   19                                             
CONECT   12   11   13   17   21                                             
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   22                                                  
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20    9                                                            
CONECT   21   12                                                            
CONECT   22   17                                                            
CONECT   23    2                                                            
CONECT   24    5                                                            
CONECT   25    7                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

View in JSmol

Synonyms

Value	Source
2-Octadecanoyl-1-hexadecyl-sn-glycerol	HMDB
(6beta,17beta)-6,17-Dihydroxyandrost-4-en-3-one	ChEBI
4-Androsten-6beta,17beta-diol-3-one	ChEBI
6beta,17beta-Dihydroxy-4-androsten-3-one	ChEBI
6beta,17beta-Dihydroxyandrost-4-en-3-one	ChEBI
(6b,17b)-6,17-Dihydroxyandrost-4-en-3-one	Generator
(6β,17β)-6,17-dihydroxyandrost-4-en-3-one	Generator
6b-Hydroxytestosterone	Generator
6β-hydroxytestosterone	Generator
4-Androsten-6b,17b-diol-3-one	Generator
4-Androsten-6β,17β-diol-3-one	Generator
6b,17b-Dihydroxy-4-androsten-3-one	Generator
6β,17β-dihydroxy-4-androsten-3-one	Generator
6b,17b-Dihydroxyandrost-4-en-3-one	Generator
6β,17β-dihydroxyandrost-4-en-3-one	Generator
6 beta Hydroxy testosterone	HMDB
6,17-Dihydroxy-(6b,17b)-androst-4-en-3-one	HMDB
6,17-Dihydroxy-(6beta,17beta)-androst-4-en-3-one	HMDB
6,17-Dihydroxyandrost-4-en-3-one (acd/name 4.0)	HMDB
6 beta-Hydroxytestosterone, (17beta)-isomer	MeSH, HMDB
6 beta-Hydroxytestosterone	MeSH, HMDB
6 beta-Hydroxytestosterone, (6alpha,17beta)-isomer	MeSH, HMDB

Chemical Formula

C₁₉H₂₈O₃

Average Mass

304.4238 Da

Monoisotopic Mass

304.20384 Da

IUPAC Name

(1S,2R,8R,10R,11S,14S,15S)-8,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

Traditional Name

6β-hydroxytestosterone

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@@H](O)C2=CC(=O)CC[C@]12C

InChI Identifier

InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16+,17-,18+,19-/m0/s1

InChI Key

XSEGWEUVSZRCBC-ZVBLRVHNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-alkyl,2-acylglycerols. These are glycerides consisting of two fatty acyl chains covalently bonded to a glycerol molecule at the 1- and 2-positions through an ether and an ester linkage, respectively.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1-alkyl,2-acylglycerols

Alternative Parents

Substituents

1-alkyl,2-acylglycerol
Fatty acid ester
Glycerol ether
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxide
Primary alcohol
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	2.09	ALOGPS
logP	2.13	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	14.55	ChemAxon
pKa (Strongest Basic)	-0.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	85.95 m³·mol⁻¹	ChemAxon
Polarizability	34.69 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0011146

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB027921

KNApSAcK ID

Not Available

Chemspider ID

18558308

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18603089

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 6beta-Hydroxytestosterone (NP0087474)

MOL for NP0087474 (6beta-Hydroxytestosterone)

3D MOL for NP0087474 (6beta-Hydroxytestosterone)

3D SDF for NP0087474 (6beta-Hydroxytestosterone)

3D-SDF for NP0087474 (6beta-Hydroxytestosterone)

PDB for NP0087474 (6beta-Hydroxytestosterone)

3D PDB for NP0087474 (6beta-Hydroxytestosterone)

SMILES for NP0087474 (6beta-Hydroxytestosterone)

INCHI for NP0087474 (6beta-Hydroxytestosterone)

Structure for NP0087474 (6beta-Hydroxytestosterone)

3D Structure for NP0087474 (6beta-Hydroxytestosterone)