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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:39:01 UTC

HMDB ID

HMDB0000315

Secondary Accession Numbers

HMDB00315

Metabolite Identification

Common Name

16-a-Hydroxypregnenolone

Description

16-alpha-hydroxypregnenolone, also known as 16A OH-Preg or (3beta,16alpha)-3,16-dihydroxypregn-5-en-20-one, is classified as a gluco/mineralocorticoid, a progestogin or aprogestogin derivative. Gluco/mineralocorticoids are steroids with a structure based on a hydroxylated prostane moiety. Thus, 16-alpha-hydroxypregnenolone is a steroid or more correctly a 16alpha-hydroxy steroid. 16-alpha-hydroxypregnenolone is also classified as a hydroxypregnenolone. A hydroxypregnenolone is a pregnenolone substituted by an alpha-hydroxy group at position 16. It is a steroid molecule that is produced by all vertebrates. In humans, 16-alpha-hydroxypregnenolone can be found primarily in blood, urine and in human umbilical cord tissue. 16-alpha-Hydroxypregnenolone is a normal urinary metabolite with increased total excretion in newborn infants with congenital adrenal hyperplasia due to 21-hydroxylase deficiency (PMID 6980322 ). It is therefore an important urinary marker for the occurrence of an adrenal 21-hydroxylase-deficiency. Its levels are an indication for the effectiveness of medication (cortisol supplement) against this disease. (PMID: 10399855 ).

Structure

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


  Mrv1652305261923522D          

 27 30  0  0  1  0            999 V2000
   12.5242   -8.3594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3292   -9.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8383   -9.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6004   -6.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0556   -8.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2024   -7.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8534  -10.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5505  -10.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6615   -9.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7527   -8.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3586   -8.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4499   -7.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4256  -10.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0084   -8.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1769   -6.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1228  -10.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6950  -10.1535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5170   -9.2130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7863   -8.8299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2141   -8.7718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4658   -8.3080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9541   -7.6608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0892   -9.2711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1806   -7.9474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9763   -6.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9979  -10.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2901   -8.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4 15  1  0  0  0  0
 23  5  1  1  0  0  0
 24  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
 18  8  1  0  0  0  0
  9 17  1  0  0  0  0
  9 11  1  0  0  0  0
 19 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 21  1  0  0  0  0
 20 14  1  0  0  0  0
 15 25  2  0  0  0  0
 22 15  1  1  0  0  0
 16 23  1  0  0  0  0
 17 26  1  1  0  0  0
 18 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  6  0  0  0
 22 24  1  0  0  0  0
 19  3  1  6  0  0  0
 20  2  1  6  0  0  0
 18  1  1  1  0  0  0
M  END

HMDB0000315
     RDKit          3D
16-a-Hydroxypregnenolone
 56 59  0  0  0  0  0  0  0  0999 V2000
    4.6458    2.0741   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882    0.7252    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1710    0.4555    1.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5145   -0.2139   -0.1627 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5290   -1.5484    0.6048 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5640   -2.3526    0.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657   -2.1658    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869   -1.1132   -0.3423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0474   -0.9948    0.0623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7865   -2.2514   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126   -2.0663   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695   -0.8904    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2482   -0.7884    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -0.0565   -0.6889 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8320    0.8301   -0.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8941    0.6101   -1.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    1.3898   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410    0.4008    0.0292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9224    1.0303    1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    0.1544   -0.6035 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0969    1.4159   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715    1.2435   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724    0.1805    0.0894 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9312    0.4712    1.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277    2.0348   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7081    2.4035   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110    2.8662    0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064   -0.3771   -1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701   -1.2737    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1071   -2.6011    0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -2.5376    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880   -3.0308   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376   -1.1517   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2051   -0.9733    1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3717   -3.1486    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6132   -2.2852   -1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226   -2.9692   -0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6474   -1.8177    0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574   -0.2818    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4499   -0.8170   -1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6948    1.7579   -0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4470    1.3162   -2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279   -0.1703   -2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666    1.9709   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496    2.0795   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260    0.7900    1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647    0.6157    2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663    2.1381    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231   -0.1568   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0940    2.1000    0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412    1.9879   -1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358    2.2432   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872    1.0206   -1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769    1.4385    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609   -0.3485    2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222    0.6377    2.0133 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23  4  1  0
 23  8  1  0
 20  9  1  0
 18 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  6
  5 29  1  1
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  6
  9 34  1  1
 10 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  6
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  6
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
M  END


  Mrv1652305261923522D          

 27 30  0  0  1  0            999 V2000
   12.5242   -8.3594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3292   -9.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8383   -9.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6004   -6.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0556   -8.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2024   -7.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8534  -10.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5505  -10.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6615   -9.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7527   -8.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3586   -8.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4499   -7.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4256  -10.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0084   -8.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1769   -6.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1228  -10.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6950  -10.1535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5170   -9.2130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7863   -8.8299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2141   -8.7718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4658   -8.3080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9541   -7.6608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0892   -9.2711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1806   -7.9474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9763   -6.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9979  -10.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2901   -8.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4 15  1  0  0  0  0
 23  5  1  1  0  0  0
 24  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
 18  8  1  0  0  0  0
  9 17  1  0  0  0  0
  9 11  1  0  0  0  0
 19 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 21  1  0  0  0  0
 20 14  1  0  0  0  0
 15 25  2  0  0  0  0
 22 15  1  1  0  0  0
 16 23  1  0  0  0  0
 17 26  1  1  0  0  0
 18 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  6  0  0  0
 22 24  1  0  0  0  0
 19  3  1  6  0  0  0
 20  2  1  6  0  0  0
 18  1  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0000315

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C[C@@H](O)[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h4,14-19,23-24H,5-11H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
ZAKJZPQDUPCXSD-YRWKUUEZSA-N

> <FORMULA>
C21H32O3

> <MOLECULAR_WEIGHT>
332.477

> <EXACT_MASS>
332.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.92163096222343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1S,2R,5S,10S,11S,13R,14R,15S)-5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethan-1-one

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.350547385666667

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.204289505503816

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.750568179059915

> <JCHEM_PKA_STRONGEST_BASIC>
-1.397243343576704

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
95.27219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1S,2R,5S,10S,11S,13R,14R,15S)-5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000315
     RDKit          3D
16-a-Hydroxypregnenolone
 56 59  0  0  0  0  0  0  0  0999 V2000
    4.6458    2.0741   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882    0.7252    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1710    0.4555    1.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5145   -0.2139   -0.1627 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5290   -1.5484    0.6048 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5640   -2.3526    0.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657   -2.1658    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869   -1.1132   -0.3423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0474   -0.9948    0.0623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7865   -2.2514   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126   -2.0663   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695   -0.8904    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2482   -0.7884    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -0.0565   -0.6889 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8320    0.8301   -0.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8941    0.6101   -1.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    1.3898   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410    0.4008    0.0292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9224    1.0303    1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    0.1544   -0.6035 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0969    1.4159   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715    1.2435   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724    0.1805    0.0894 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9312    0.4712    1.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277    2.0348   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7081    2.4035   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110    2.8662    0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064   -0.3771   -1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701   -1.2737    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1071   -2.6011    0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -2.5376    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880   -3.0308   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376   -1.1517   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2051   -0.9733    1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3717   -3.1486    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6132   -2.2852   -1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226   -2.9692   -0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6474   -1.8177    0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574   -0.2818    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4499   -0.8170   -1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6948    1.7579   -0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4470    1.3162   -2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279   -0.1703   -2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666    1.9709   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496    2.0795   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260    0.7900    1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647    0.6157    2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663    2.1381    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231   -0.1568   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0940    2.1000    0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412    1.9879   -1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358    2.2432   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872    1.0206   -1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769    1.4385    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609   -0.3485    2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222    0.6377    2.0133 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23  4  1  0
 23  8  1  0
 20  9  1  0
 18 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  6
  5 29  1  1
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  6
  9 34  1  1
 10 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  6
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  6
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
M  END

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  H   UNK     0      23.379 -15.604   0.000  0.00  0.00           H+0
HETATM    2  H   UNK     0      24.881 -17.627   0.000  0.00  0.00           H+0
HETATM    3  H   UNK     0      22.098 -17.868   0.000  0.00  0.00           H+0
HETATM    4  C   UNK     0      25.387 -11.716   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.637 -15.767   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.644 -13.254   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.126 -19.560   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.428 -18.736   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.035 -17.415   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.938 -14.944   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.336 -16.591   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.240 -14.120   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.461 -19.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.149 -16.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.464 -12.817   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.763 -18.845   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.097 -18.953   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.365 -17.198   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.001 -16.482   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.666 -16.374   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.003 -15.508   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.048 -14.300   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.700 -17.306   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.604 -14.835   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      27.956 -12.436   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      16.796 -19.777   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      28.542 -15.446   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   20                                                            
CONECT    3   19                                                            
CONECT    4   15                                                            
CONECT    5   23                                                            
CONECT    6   24                                                            
CONECT    7    8   16                                                       
CONECT    8    7   18                                                       
CONECT    9   17   11                                                       
CONECT   10   19   12                                                       
CONECT   11    9   23                                                       
CONECT   12   10   24                                                       
CONECT   13   16   17                                                       
CONECT   14   21   20                                                       
CONECT   15    4   25   22                                                  
CONECT   16    7   13   23                                                  
CONECT   17    9   13   26                                                  
CONECT   18    8   20   19    1                                             
CONECT   19   10   18   23    3                                             
CONECT   20   14   18   24    2                                             
CONECT   21   14   22   27                                                  
CONECT   22   15   21   24                                                  
CONECT   23    5   11   16   19                                             
CONECT   24    6   12   20   22                                             
CONECT   25   15                                                            
CONECT   26   17                                                            
CONECT   27   21                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0000315
HETATM    1  C1  UNL     1       4.646   2.074  -0.151  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.488   0.725   0.450  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.171   0.456   1.423  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.515  -0.214  -0.163  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.529  -1.548   0.605  1.00  0.00           C  
HETATM    6  O2  UNL     1       4.564  -2.353   0.193  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.166  -2.166   0.353  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.387  -1.113  -0.342  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.047  -0.995   0.062  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.787  -2.251  -0.425  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.213  -2.066  -0.092  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.769  -0.890   0.110  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.248  -0.788   0.449  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.895  -0.056  -0.689  1.00  0.00           C  
HETATM   15  O3  UNL     1      -5.832   0.830  -0.172  1.00  0.00           O  
HETATM   16  C13 UNL     1      -3.894   0.610  -1.587  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.867   1.390  -0.779  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.041   0.401   0.029  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.922   1.030   1.420  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.697   0.154  -0.604  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.097   1.416  -0.652  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.571   1.243  -0.811  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.072   0.181   0.089  1.00  0.00           C  
HETATM   24  C21 UNL     1       1.931   0.471   1.544  1.00  0.00           C  
HETATM   25  H1  UNL     1       4.328   2.035  -1.212  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.708   2.404  -0.158  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.111   2.866   0.433  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.706  -0.377  -1.240  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.570  -1.274   1.675  1.00  0.00           H  
HETATM   30  H6  UNL     1       5.107  -2.601   0.984  1.00  0.00           H  
HETATM   31  H7  UNL     1       1.705  -2.538   1.290  1.00  0.00           H  
HETATM   32  H8  UNL     1       2.288  -3.031  -0.337  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.438  -1.152  -1.441  1.00  0.00           H  
HETATM   34  H10 UNL     1      -0.205  -0.973   1.144  1.00  0.00           H  
HETATM   35  H11 UNL     1      -0.372  -3.149   0.071  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.613  -2.285  -1.530  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.823  -2.969  -0.013  1.00  0.00           H  
HETATM   38  H14 UNL     1      -4.647  -1.818   0.585  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.357  -0.282   1.428  1.00  0.00           H  
HETATM   40  H16 UNL     1      -5.450  -0.817  -1.296  1.00  0.00           H  
HETATM   41  H17 UNL     1      -5.695   1.758  -0.481  1.00  0.00           H  
HETATM   42  H18 UNL     1      -4.447   1.316  -2.248  1.00  0.00           H  
HETATM   43  H19 UNL     1      -3.428  -0.170  -2.212  1.00  0.00           H  
HETATM   44  H20 UNL     1      -2.267   1.971  -1.475  1.00  0.00           H  
HETATM   45  H21 UNL     1      -3.450   2.080  -0.134  1.00  0.00           H  
HETATM   46  H22 UNL     1      -0.926   0.790   1.836  1.00  0.00           H  
HETATM   47  H23 UNL     1      -2.665   0.616   2.124  1.00  0.00           H  
HETATM   48  H24 UNL     1      -1.966   2.138   1.346  1.00  0.00           H  
HETATM   49  H25 UNL     1      -0.923  -0.157  -1.665  1.00  0.00           H  
HETATM   50  H26 UNL     1      -0.094   2.100   0.201  1.00  0.00           H  
HETATM   51  H27 UNL     1      -0.241   1.988  -1.567  1.00  0.00           H  
HETATM   52  H28 UNL     1       2.036   2.243  -0.571  1.00  0.00           H  
HETATM   53  H29 UNL     1       1.887   1.021  -1.849  1.00  0.00           H  
HETATM   54  H30 UNL     1       1.377   1.438   1.730  1.00  0.00           H  
HETATM   55  H31 UNL     1       1.461  -0.348   2.133  1.00  0.00           H  
HETATM   56  H32 UNL     1       2.922   0.638   2.013  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3    4
CONECT    4    5   23   28
CONECT    5    6    7   29
CONECT    6   30
CONECT    7    8   31   32
CONECT    8    9   23   33
CONECT    9   10   20   34
CONECT   10   11   35   36
CONECT   11   12   12   37
CONECT   12   13   18
CONECT   13   14   38   39
CONECT   14   15   16   40
CONECT   15   41
CONECT   16   17   42   43
CONECT   17   18   44   45
CONECT   18   19   20
CONECT   19   46   47   48
CONECT   20   21   49
CONECT   21   22   50   51
CONECT   22   23   52   53
CONECT   23   24
CONECT   24   54   55   56
END

HMDB0000315
     RDKit          3D
16-a-Hydroxypregnenolone
 56 59  0  0  0  0  0  0  0  0999 V2000
    4.6458    2.0741   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882    0.7252    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1710    0.4555    1.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5145   -0.2139   -0.1627 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5290   -1.5484    0.6048 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5640   -2.3526    0.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657   -2.1658    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869   -1.1132   -0.3423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0474   -0.9948    0.0623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7865   -2.2514   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126   -2.0663   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695   -0.8904    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2482   -0.7884    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -0.0565   -0.6889 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8320    0.8301   -0.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8941    0.6101   -1.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    1.3898   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410    0.4008    0.0292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9224    1.0303    1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    0.1544   -0.6035 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0969    1.4159   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715    1.2435   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724    0.1805    0.0894 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9312    0.4712    1.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277    2.0348   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7081    2.4035   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110    2.8662    0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064   -0.3771   -1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701   -1.2737    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1071   -2.6011    0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -2.5376    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880   -3.0308   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376   -1.1517   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2051   -0.9733    1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3717   -3.1486    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6132   -2.2852   -1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226   -2.9692   -0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6474   -1.8177    0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574   -0.2818    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4499   -0.8170   -1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6948    1.7579   -0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4470    1.3162   -2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279   -0.1703   -2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666    1.9709   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496    2.0795   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260    0.7900    1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647    0.6157    2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663    2.1381    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231   -0.1568   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0940    2.1000    0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412    1.9879   -1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358    2.2432   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872    1.0206   -1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769    1.4385    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609   -0.3485    2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222    0.6377    2.0133 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23  4  1  0
 23  8  1  0
 20  9  1  0
 18 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  6
  5 29  1  1
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  6
  9 34  1  1
 10 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  6
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  6
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3beta,16alpha)-3,16-Dihydroxypregn-5-en-20-one	ChEBI
16-alpha-Hydroxypregnenolone	ChEBI
(3b,16a)-3,16-Dihydroxypregn-5-en-20-one	Generator
(3Β,16α)-3,16-dihydroxypregn-5-en-20-one	Generator
16-Α-hydroxypregnenolone	Generator
16 alpha-Hydroxypregnenolone	HMDB
16-a-Hydroxy-pregnenolone	HMDB
16-alpha-Hydroxy-pregnenolone	HMDB
16alpha-Hydroxypregnenolone	HMDB
3b,16a-Dihydroxypreg-5-en-20-one	HMDB
3b,16a-Dihydroxypregn-5-en-20-one	HMDB
3b,16a-Dihydroxypregnen-5-en-20-one	HMDB
5-Pregnene-3b,16a-diol-20-one	HMDB
Pregn-5-en-3b,16a-diol-20-one	HMDB
3 alpha,16 alpha-Dihydroxypregn-5-en-20-one	HMDB
3 beta,16 alpha-Dihydroxypregn-5-en-20-one	HMDB
3 beta,16 beta-Dihydroxypregn-5-en-20-one	HMDB
16a-Hydroxypregnenolone	HMDB
16Α-hydroxypregnenolone	HMDB
16-a-Hydroxypregnenolone	Generator

Chemical Formula

C₂₁H₃₂O₃

Average Molecular Weight

332.477

Monoisotopic Molecular Weight

332.23514489

IUPAC Name

1-[(1S,2R,5S,10S,11S,13R,14R,15S)-5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethan-1-one

Traditional Name

1-[(1S,2R,5S,10S,11S,13R,14R,15S)-5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethanone

CAS Registry Number

520-88-7

SMILES

[H][C@@]12C[C@@H](O)[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C

InChI Identifier

InChI=1S/C21H32O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h4,14-19,23-24H,5-11H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21-/m0/s1

InChI Key

ZAKJZPQDUPCXSD-YRWKUUEZSA-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-hydroxy-delta-5-steroid
3-hydroxysteroid
3-beta-hydroxysteroid
16-hydroxysteroid
16-alpha-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Oxosteroid
Hydroxysteroid
Delta-5-steroid
Cyclic alcohol
Secondary alcohol
Ketone
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3beta-hydroxy steroid (CHEBI:771 )
16alpha-hydroxy steroid (CHEBI:771 )
hydroxypregnenolone (CHEBI:771 )
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives (LMST02030172 )

Ontology

Disposition

Biological location

Excreta

Urine

Cellular substructure

Macromolecular complex

Blood

Extracellular

Ingestion

Physical Properties

State

Solid

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
Water Solubility	0.057 g/L	ALOGPS
logP	10^(2.79) g/L	ALOGPS
logP	10^(2.35) g/L	ChemAxon
logS	10^(-3.8) g/L	ALOGPS
pKa (Strongest Acidic)	14.75	ChemAxon
pKa (Strongest Basic)	-1.4	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	1	ChemAxon
Refractivity	95.27 m³·mol⁻¹	ChemAxon
Polarizability	38.92 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	178.797	31661259
DarkChem	[M-H]-	174.142	31661259
AllCCS	[M+H]+	185.066	32859911
AllCCS	[M-H]-	188.865	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
16-a-Hydroxypregnenolone	[H][C@@]12C[C@@H](O)[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C	2652.1	Standard polar	33892256
16-a-Hydroxypregnenolone	[H][C@@]12C[C@@H](O)[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C	2774.9	Standard non polar	33892256
16-a-Hydroxypregnenolone	[H][C@@]12C[C@@H](O)[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C	3017.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
16-a-Hydroxypregnenolone,1TMS,isomer #1	CC(=O)[C@H]1[C@H](O[Si](C)(C)C)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2928.1	Semi standard non polar	33892256
16-a-Hydroxypregnenolone,1TMS,isomer #2	CC(=O)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	2909.6	Semi standard non polar	33892256
16-a-Hydroxypregnenolone,1TMS,isomer #3	CC(O[Si](C)(C)C)=C1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2904.1	Semi standard non polar	33892256
16-a-Hydroxypregnenolone,1TMS,isomer #4	C=C(O[Si](C)(C)C)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2909.1	Semi standard non polar	33892256
16-a-Hydroxypregnenolone,2TMS,isomer #1	CC(=O)[C@H]1[C@H](O[Si](C)(C)C)C[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	2917.9	Semi standard non polar	33892256
16-a-Hydroxypregnenolone,2TMS,isomer #2	CC(O[Si](C)(C)C)=C1[C@H](O[Si](C)(C)C)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2988.2	Semi standard non polar	33892256
16-a-Hydroxypregnenolone,2TMS,isomer #3	C=C(O[Si](C)(C)C)[C@H]1[C@H](O[Si](C)(C)C)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2974.4	Semi standard non polar	33892256
16-a-Hydroxypregnenolone,2TMS,isomer #4	CC(O[Si](C)(C)C)=C1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	2944.4	Semi standard non polar	33892256
16-a-Hydroxypregnenolone,2TMS,isomer #5	C=C(O[Si](C)(C)C)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	2938.6	Semi standard non polar	33892256
16-a-Hydroxypregnenolone,3TMS,isomer #1	CC(O[Si](C)(C)C)=C1[C@H](O[Si](C)(C)C)C[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	2959.2	Semi standard non polar	33892256
16-a-Hydroxypregnenolone,3TMS,isomer #1	CC(O[Si](C)(C)C)=C1[C@H](O[Si](C)(C)C)C[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	2979.1	Standard non polar	33892256
16-a-Hydroxypregnenolone,3TMS,isomer #1	CC(O[Si](C)(C)C)=C1[C@H](O[Si](C)(C)C)C[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3234.2	Standard polar	33892256
16-a-Hydroxypregnenolone,3TMS,isomer #2	C=C(O[Si](C)(C)C)[C@H]1[C@H](O[Si](C)(C)C)C[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	2941.0	Semi standard non polar	33892256
16-a-Hydroxypregnenolone,3TMS,isomer #2	C=C(O[Si](C)(C)C)[C@H]1[C@H](O[Si](C)(C)C)C[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	2962.3	Standard non polar	33892256
16-a-Hydroxypregnenolone,3TMS,isomer #2	C=C(O[Si](C)(C)C)[C@H]1[C@H](O[Si](C)(C)C)C[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3307.5	Standard polar	33892256
16-a-Hydroxypregnenolone,1TBDMS,isomer #1	CC(=O)[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3186.7	Semi standard non polar	33892256
16-a-Hydroxypregnenolone,1TBDMS,isomer #2	CC(=O)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3160.7	Semi standard non polar	33892256
16-a-Hydroxypregnenolone,1TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)=C1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	3181.0	Semi standard non polar	33892256
16-a-Hydroxypregnenolone,1TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3175.9	Semi standard non polar	33892256
16-a-Hydroxypregnenolone,2TBDMS,isomer #1	CC(=O)[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3428.1	Semi standard non polar	33892256
16-a-Hydroxypregnenolone,2TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=C1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	3494.3	Semi standard non polar	33892256
16-a-Hydroxypregnenolone,2TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3493.5	Semi standard non polar	33892256
16-a-Hydroxypregnenolone,2TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)=C1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3443.4	Semi standard non polar	33892256
16-a-Hydroxypregnenolone,2TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3426.8	Semi standard non polar	33892256
16-a-Hydroxypregnenolone,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3627.7	Semi standard non polar	33892256
16-a-Hydroxypregnenolone,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3704.4	Standard non polar	33892256
16-a-Hydroxypregnenolone,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3528.7	Standard polar	33892256
16-a-Hydroxypregnenolone,3TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3649.3	Semi standard non polar	33892256
16-a-Hydroxypregnenolone,3TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3648.0	Standard non polar	33892256
16-a-Hydroxypregnenolone,3TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3567.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 16-a-Hydroxypregnenolone GC-MS (Non-derivatized) - 70eV, Positive	splash10-010d-1094000000-48d07553e41a7f133af6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16-a-Hydroxypregnenolone GC-MS (2 TMS) - 70eV, Positive	splash10-03di-2016900000-9dfed36ce29372d939de	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16-a-Hydroxypregnenolone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16-a-Hydroxypregnenolone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16-a-Hydroxypregnenolone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16-a-Hydroxypregnenolone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16-a-Hydroxypregnenolone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16-a-Hydroxypregnenolone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16-a-Hydroxypregnenolone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16-a-Hydroxypregnenolone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16-a-Hydroxypregnenolone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16-a-Hydroxypregnenolone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16-a-Hydroxypregnenolone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16-a-Hydroxypregnenolone GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16-a-Hydroxypregnenolone GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16-a-Hydroxypregnenolone GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16-a-Hydroxypregnenolone GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16-a-Hydroxypregnenolone GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16-a-Hydroxypregnenolone GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16-a-Hydroxypregnenolone GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-05	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 - 16-a-Hydroxypregnenolone 10V, Positive-QTOF	splash10-0159-0049000000-2ccfec5d85aa1a19cec3	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-a-Hydroxypregnenolone 20V, Positive-QTOF	splash10-014j-0194000000-e0041edd20068fee3d7b	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-a-Hydroxypregnenolone 40V, Positive-QTOF	splash10-0a6v-1391000000-a896ab547c468e369ce5	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-a-Hydroxypregnenolone 10V, Negative-QTOF	splash10-001i-0019000000-2ab7fa56b70d72f5890d	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-a-Hydroxypregnenolone 20V, Negative-QTOF	splash10-01q9-0029000000-8ccb6ff65b91e81bbea5	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-a-Hydroxypregnenolone 40V, Negative-QTOF	splash10-00ri-1093000000-56249f185b497261aed4	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-a-Hydroxypregnenolone 10V, Positive-QTOF	splash10-00lr-0095000000-0ba118504e43c696fa6d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-a-Hydroxypregnenolone 20V, Positive-QTOF	splash10-015a-0191000000-ab6b42b8427fc5af9393	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-a-Hydroxypregnenolone 40V, Positive-QTOF	splash10-0006-2940000000-059af47f17d19474fb11	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-a-Hydroxypregnenolone 10V, Negative-QTOF	splash10-001i-0009000000-624be9df633e48f47ffc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-a-Hydroxypregnenolone 20V, Negative-QTOF	splash10-00di-0091000000-a4889bb805ce3b259ef6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-a-Hydroxypregnenolone 40V, Negative-QTOF	splash10-022i-0097000000-cef631450155e41ca7cf	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, 100%_DMSO, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Umbilical cord

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	16.1 +/- 2.3 uM	Newborn (0-30 days old)	Both	Normal	6455919	details
Urine	Detected and Quantified	0.05 (0.0 - 0.1) umol/mmol creatinine	Newborn (0-30 days old)	Not Specified	Normal	6980322	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Newborn (0-30 days old)	Not Available	Congenital adrenal hyperplasia	6980322	details

Associated Disorders and Diseases

Disease References

Congenital Adrenal Hyperplasia, due to 21-Hydroxylase-Deficiency
Homoki J, Teller WM: Increased urinary excretion of total 16 alpha-hydroxypregnenolone in newborn infants with congenital adrenal hyperplasia due to 21-hydroxylase deficiency. Klin Wochenschr. 1982 Apr 15;60(8):407-10. [PubMed:6980322 ]

Associated OMIM IDs

201910 (Congenital Adrenal Hyperplasia, due to 21-Hydroxylase-Deficiency)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021942

KNApSAcK ID

Not Available

Chemspider ID

4955002

KEGG Compound ID

C06390

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5304

PubChem Compound

6452574

PDB ID

Not Available

ChEBI ID

771

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Pierrepoint, C. G.; Griffiths, Keith; Grant, James K. In vitro studies of feminizing tumors of the testis of man and dog. Proc. Int. Congr. Horm. Steroids, 2nd (1967), Meeting Date 1966, 761-6.

Material Safety Data Sheet (MSDS)

Not Available

General References

Lee SH, Nam SY, Chung BC: Altered profile of endogenous steroids in the urine of patients with prolactinoma. Clin Biochem. 1998 Oct;31(7):529-35. [PubMed:9812172 ]
Homoki J, Teller WM: Increased urinary excretion of total 16 alpha-hydroxypregnenolone in newborn infants with congenital adrenal hyperplasia due to 21-hydroxylase deficiency. Klin Wochenschr. 1982 Apr 15;60(8):407-10. [PubMed:6980322 ]
Wolthers BG, Kraan GP: Clinical applications of gas chromatography and gas chromatography-mass spectrometry of steroids. J Chromatogr A. 1999 May 28;843(1-2):247-74. doi: 10.1016/s0021-9673(99)00153-3. [PubMed:10399855 ]

Showing metabocard for 16-a-Hydroxypregnenolone (HMDB0000315)

MOL for HMDB0000315 (16-a-Hydroxypregnenolone)

3D MOL for HMDB0000315 (16-a-Hydroxypregnenolone)

3D SDF for HMDB0000315 (16-a-Hydroxypregnenolone)

3D-SDF for HMDB0000315 (16-a-Hydroxypregnenolone)

PDB for HMDB0000315 (16-a-Hydroxypregnenolone)

3D PDB for HMDB0000315 (16-a-Hydroxypregnenolone)

SMILES for HMDB0000315 (16-a-Hydroxypregnenolone)

INCHI for HMDB0000315 (16-a-Hydroxypregnenolone)

Structure for HMDB0000315 (16-a-Hydroxypregnenolone)

3D Structure for HMDB0000315 (16-a-Hydroxypregnenolone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra