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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:12:02 UTC

Update Date

2021-09-16 15:45:28 UTC

HMDB ID

HMDB0061004

Secondary Accession Numbers

HMDB61004

Metabolite Identification

Common Name

6-beta-hydroxyprogesterone

Description

6-beta-hydroxyprogesterone, also known as 6b-hydroxy-4-pregnen-3,20-dione or 3,20-dioxopregn-4-en-6beta-ol, 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. 6-beta-hydroxyprogesterone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0061004
     RDKit          3D
6-beta-hydroxyprogesterone
 54 57  0  0  0  0  0  0  0  0999 V2000
    5.7087   -0.5924    0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327   -0.9884    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454   -2.1333   -0.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582    0.0057    0.4756 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4623    1.2366   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660    1.6658   -0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1763    0.8074   -0.0716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1976    0.5597   -0.5678 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8738    1.8335   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459    2.1324   -0.1937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9307    2.9741   -1.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950    0.9770    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3042    1.0766    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0782   -0.1234    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2356   -0.2645    0.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529   -1.1538    1.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9540   -1.0298    1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581   -0.3502    0.3197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6266   -1.2188   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8848   -0.1914    0.5831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2311   -1.4845    0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.4781    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189   -0.5171   -0.0693 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1910   -1.0180   -1.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7458    0.4239    1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3306   -0.5784   -0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1049   -1.3675    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842    0.2578    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865    0.9240   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    2.0592    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026    2.7502   -0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9794    1.5912   -1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680    1.1589    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185   -0.1792   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864    1.8350   -1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047    2.7332   -0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    2.7458    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370    3.9090   -0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8007    2.0464    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7793   -2.1864    1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8344   -1.0011    2.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -2.0597    1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047   -0.4781    2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167   -2.0709   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689   -0.6548   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -1.5887   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7821    0.4720    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127   -1.7901    1.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -2.3106    0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.5166    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6989   -1.3612    1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2650   -0.8708   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0017   -2.1101   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6068   -0.5078   -2.2475 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23  4  1  0
 23  7  1  0
 20  8  1  0
 18 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  1
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  1
  8 34  1  6
  9 35  1  0
  9 36  1  0
 10 37  1  1
 11 38  1  0
 13 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  1
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
M  END


  Mrv0541 07091309122D          

 24 27  0  0  0  0            999 V2000
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6974    3.6196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -0.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 12  1  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  6  0  0  0
 15  4  1  0  0  0  0
 15 12  1  1  0  0  0
 16  5  1  1  0  0  0
 16 14  1  0  0  0  0
 17  7  1  1  0  0  0
 17 14  1  0  0  0  0
 18 10  2  0  0  0  0
 19 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20  2  1  1  0  0  0
 20  9  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21  3  1  1  0  0  0
 21  8  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 12  2  0  0  0  0
 23 13  2  0  0  0  0
 19 24  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0061004

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,14-17,19,24H,4-9,11H2,1-3H3/t14-,15+,16-,17-,19+,20+,21+/m0/s1

> <INCHI_KEY>
PWCLWZOSAFOXFL-CXICGXRGSA-N

> <FORMULA>
C21H30O3

> <MOLECULAR_WEIGHT>
330.4611

> <EXACT_MASS>
330.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.04809857484365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.9177933336666673

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.186777103283408

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.545767947723508

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9974735210093444

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
94.22079999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6β-hydroxyprogesterone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061004
     RDKit          3D
6-beta-hydroxyprogesterone
 54 57  0  0  0  0  0  0  0  0999 V2000
    5.7087   -0.5924    0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327   -0.9884    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454   -2.1333   -0.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582    0.0057    0.4756 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4623    1.2366   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660    1.6658   -0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1763    0.8074   -0.0716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1976    0.5597   -0.5678 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8738    1.8335   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459    2.1324   -0.1937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9307    2.9741   -1.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950    0.9770    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3042    1.0766    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0782   -0.1234    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2356   -0.2645    0.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529   -1.1538    1.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9540   -1.0298    1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581   -0.3502    0.3197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6266   -1.2188   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8848   -0.1914    0.5831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2311   -1.4845    0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.4781    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189   -0.5171   -0.0693 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1910   -1.0180   -1.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7458    0.4239    1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3306   -0.5784   -0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1049   -1.3675    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842    0.2578    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865    0.9240   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    2.0592    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026    2.7502   -0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9794    1.5912   -1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680    1.1589    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185   -0.1792   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864    1.8350   -1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047    2.7332   -0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    2.7458    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370    3.9090   -0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8007    2.0464    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7793   -2.1864    1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8344   -1.0011    2.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -2.0597    1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047   -0.4781    2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167   -2.0709   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689   -0.6548   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -1.5887   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7821    0.4720    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127   -1.7901    1.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -2.3106    0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.5166    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6989   -1.3612    1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2650   -0.8708   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0017   -2.1101   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6068   -0.5078   -2.2475 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23  4  1  0
 23  7  1  0
 20  8  1  0
 18 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  1
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  1
  8 34  1  6
  9 35  1  0
  9 36  1  0
 10 37  1  1
 11 38  1  0
 13 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  1
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0      12.741   5.119   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.223   5.071   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.215   5.330   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.635   6.757   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.365   2.538   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.130  -0.723   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4    5   15                                                       
CONECT    5    4   16                                                       
CONECT    6    8   13                                                       
CONECT    7    9   17                                                       
CONECT    8    6   21                                                       
CONECT    9    7   20                                                       
CONECT   10   13   18                                                       
CONECT   11   14   19                                                       
CONECT   12    1   15   22                                                  
CONECT   13    6   10   23                                                  
CONECT   14   11   16   17                                                  
CONECT   15    4   12   20                                                  
CONECT   16    5   14   20                                                  
CONECT   17    7   14   21                                                  
CONECT   18   10   19   21                                                  
CONECT   19   11   18   24                                                  
CONECT   20    2    9   15   16                                             
CONECT   21    3    8   17   18                                             
CONECT   22   12                                                            
CONECT   23   13                                                            
CONECT   24   19                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0061004
HETATM    1  C1  UNL     1       5.709  -0.592   0.693  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.333  -0.988   0.352  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.145  -2.133  -0.022  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.258   0.006   0.476  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.462   1.237  -0.394  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.066   1.666  -0.867  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.176   0.807  -0.072  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.198   0.560  -0.568  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.874   1.834  -0.888  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.146   2.132  -0.194  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.931   2.974  -1.018  1.00  0.00           O  
HETATM   12  C10 UNL     1      -2.995   0.977   0.139  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.304   1.077   0.283  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.078  -0.123   0.616  1.00  0.00           C  
HETATM   15  O3  UNL     1      -6.236  -0.264   0.204  1.00  0.00           O  
HETATM   16  C13 UNL     1      -4.453  -1.154   1.447  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.954  -1.030   1.529  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.358  -0.350   0.320  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.627  -1.219  -0.892  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.885  -0.191   0.583  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.231  -1.484   0.858  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.261  -1.478   0.836  1.00  0.00           C  
HETATM   23  C20 UNL     1       1.919  -0.517  -0.069  1.00  0.00           C  
HETATM   24  C21 UNL     1       2.191  -1.018  -1.455  1.00  0.00           C  
HETATM   25  H1  UNL     1       5.746   0.424   1.167  1.00  0.00           H  
HETATM   26  H2  UNL     1       6.331  -0.578  -0.224  1.00  0.00           H  
HETATM   27  H3  UNL     1       6.105  -1.368   1.403  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.084   0.258   1.527  1.00  0.00           H  
HETATM   29  H5  UNL     1       4.086   0.924  -1.250  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.933   2.059   0.195  1.00  0.00           H  
HETATM   31  H7  UNL     1       1.903   2.750  -0.599  1.00  0.00           H  
HETATM   32  H8  UNL     1       1.979   1.591  -1.955  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.168   1.159   0.979  1.00  0.00           H  
HETATM   34  H10 UNL     1      -0.219  -0.179  -1.419  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.086   1.835  -1.994  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.205   2.733  -0.754  1.00  0.00           H  
HETATM   37  H13 UNL     1      -1.971   2.746   0.734  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.637   3.909  -0.943  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.801   2.046   0.152  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.779  -2.186   1.176  1.00  0.00           H  
HETATM   41  H17 UNL     1      -4.834  -1.001   2.500  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.500  -2.060   1.611  1.00  0.00           H  
HETATM   43  H19 UNL     1      -2.605  -0.478   2.426  1.00  0.00           H  
HETATM   44  H20 UNL     1      -3.317  -2.071  -0.629  1.00  0.00           H  
HETATM   45  H21 UNL     1      -3.169  -0.655  -1.697  1.00  0.00           H  
HETATM   46  H22 UNL     1      -1.693  -1.589  -1.366  1.00  0.00           H  
HETATM   47  H23 UNL     1      -0.782   0.472   1.467  1.00  0.00           H  
HETATM   48  H24 UNL     1      -0.513  -1.790   1.911  1.00  0.00           H  
HETATM   49  H25 UNL     1      -0.636  -2.311   0.223  1.00  0.00           H  
HETATM   50  H26 UNL     1       1.587  -2.517   0.532  1.00  0.00           H  
HETATM   51  H27 UNL     1       1.699  -1.361   1.869  1.00  0.00           H  
HETATM   52  H28 UNL     1       3.265  -0.871  -1.774  1.00  0.00           H  
HETATM   53  H29 UNL     1       2.002  -2.110  -1.576  1.00  0.00           H  
HETATM   54  H30 UNL     1       1.607  -0.508  -2.248  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3    4
CONECT    4    5   23   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   23   33
CONECT    8    9   20   34
CONECT    9   10   35   36
CONECT   10   11   12   37
CONECT   11   38
CONECT   12   13   13   18
CONECT   13   14   39
CONECT   14   15   15   16
CONECT   16   17   40   41
CONECT   17   18   42   43
CONECT   18   19   20
CONECT   19   44   45   46
CONECT   20   21   47
CONECT   21   22   48   49
CONECT   22   23   50   51
CONECT   23   24
CONECT   24   52   53   54
END

HMDB0061004
     RDKit          3D
6-beta-hydroxyprogesterone
 54 57  0  0  0  0  0  0  0  0999 V2000
    5.7087   -0.5924    0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327   -0.9884    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454   -2.1333   -0.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582    0.0057    0.4756 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4623    1.2366   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660    1.6658   -0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1763    0.8074   -0.0716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1976    0.5597   -0.5678 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8738    1.8335   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459    2.1324   -0.1937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9307    2.9741   -1.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950    0.9770    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3042    1.0766    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0782   -0.1234    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2356   -0.2645    0.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529   -1.1538    1.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9540   -1.0298    1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581   -0.3502    0.3197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6266   -1.2188   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8848   -0.1914    0.5831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2311   -1.4845    0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.4781    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189   -0.5171   -0.0693 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1910   -1.0180   -1.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7458    0.4239    1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3306   -0.5784   -0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1049   -1.3675    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842    0.2578    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865    0.9240   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    2.0592    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026    2.7502   -0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9794    1.5912   -1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680    1.1589    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185   -0.1792   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864    1.8350   -1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047    2.7332   -0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    2.7458    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370    3.9090   -0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8007    2.0464    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7793   -2.1864    1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8344   -1.0011    2.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -2.0597    1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047   -0.4781    2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167   -2.0709   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689   -0.6548   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -1.5887   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7821    0.4720    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127   -1.7901    1.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -2.3106    0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.5166    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6989   -1.3612    1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2650   -0.8708   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0017   -2.1101   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6068   -0.5078   -2.2475 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23  4  1  0
 23  7  1  0
 20  8  1  0
 18 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  1
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  1
  8 34  1  6
  9 35  1  0
  9 36  1  0
 10 37  1  1
 11 38  1  0
 13 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  1
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,20-Dioxopregn-4-en-6beta-ol	ChEBI
6beta-Hydroxy-4-pregnen-3,20-dione	ChEBI
6beta-Hydroxy-4-pregnene-3,20-dione	ChEBI
6beta-Hydroxydeoxycorticosterone	ChEBI
3,20-Dioxopregn-4-en-6b-ol	Generator
3,20-Dioxopregn-4-en-6β-ol	Generator
6b-Hydroxy-4-pregnen-3,20-dione	Generator
6Β-hydroxy-4-pregnen-3,20-dione	Generator
6b-Hydroxy-4-pregnene-3,20-dione	Generator
6Β-hydroxy-4-pregnene-3,20-dione	Generator
6b-Hydroxydeoxycorticosterone	Generator
6Β-hydroxydeoxycorticosterone	Generator
6-b-Hydroxyprogesterone	Generator
6-Β-hydroxyprogesterone	Generator
6b-Hydroxyprogesterone	HMDB
6Β-hydroxyprogesterone	HMDB

Chemical Formula

C₂₁H₃₀O₃

Average Molecular Weight

330.4611

Monoisotopic Molecular Weight

330.219494826

IUPAC Name

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

Traditional Name

6β-hydroxyprogesterone

CAS Registry Number

Not Available

SMILES

CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

InChI Identifier

InChI=1S/C21H30O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,14-17,19,24H,4-9,11H2,1-3H3/t14-,15+,16-,17-,19+,20+,21+/m0/s1

InChI Key

PWCLWZOSAFOXFL-CXICGXRGSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
20-oxosteroid
3-oxo-delta-4-steroid
3-oxosteroid
Oxosteroid
6-hydroxysteroid
Hydroxysteroid
Delta-4-steroid
Cyclohexenone
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3-oxo Delta(4)-steroid (CHEBI:62117 )
20-oxo steroid (CHEBI:62117 )
6beta-hydroxy steroid (CHEBI:62117 )

Ontology

Not Available

Kidney (HMDB: HMDB0061004)
Liver (HMDB: HMDB0061004)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061004)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061004)

Cellular substructure

Cytoplasm (HMDB: HMDB0061004)
Membrane (HMDB: HMDB0061004)

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
Water Solubility	0.034 g/L	ALOGPS
logP	2.93	ALOGPS
logP	2.92	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	14.55	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	94.22 m³·mol⁻¹	ChemAxon
Polarizability	38.05 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]+	181.256	31661259
DarkChem	[M-H]-	178.478	31661259
DeepCCS	[M-2H]-	208.438	30932474
DeepCCS	[M+Na]+	183.206	30932474
AllCCS	[M+H]+	183.6	32859911
AllCCS	[M+H-H2O]+	180.7	32859911
AllCCS	[M+NH4]+	186.3	32859911
AllCCS	[M+Na]+	187.0	32859911
AllCCS	[M-H]-	188.7	32859911
AllCCS	[M+Na-2H]-	189.1	32859911
AllCCS	[M+HCOO]-	189.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-beta-hydroxyprogesterone	CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3655.8	Standard polar	33892256
6-beta-hydroxyprogesterone	CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2839.6	Standard non polar	33892256
6-beta-hydroxyprogesterone	CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3181.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-beta-hydroxyprogesterone,1TMS,isomer #1	CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3015.2	Semi standard non polar	33892256
6-beta-hydroxyprogesterone,1TMS,isomer #2	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3049.8	Semi standard non polar	33892256
6-beta-hydroxyprogesterone,1TMS,isomer #3	CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	2957.6	Semi standard non polar	33892256
6-beta-hydroxyprogesterone,1TMS,isomer #4	C=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2991.5	Semi standard non polar	33892256
6-beta-hydroxyprogesterone,2TMS,isomer #1	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2990.2	Semi standard non polar	33892256
6-beta-hydroxyprogesterone,2TMS,isomer #1	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2827.8	Standard non polar	33892256
6-beta-hydroxyprogesterone,2TMS,isomer #1	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3278.1	Standard polar	33892256
6-beta-hydroxyprogesterone,2TMS,isomer #2	CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	2883.8	Semi standard non polar	33892256
6-beta-hydroxyprogesterone,2TMS,isomer #2	CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	2842.3	Standard non polar	33892256
6-beta-hydroxyprogesterone,2TMS,isomer #2	CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3290.0	Standard polar	33892256
6-beta-hydroxyprogesterone,2TMS,isomer #3	C=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2910.4	Semi standard non polar	33892256
6-beta-hydroxyprogesterone,2TMS,isomer #3	C=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2794.2	Standard non polar	33892256
6-beta-hydroxyprogesterone,2TMS,isomer #3	C=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3373.3	Standard polar	33892256
6-beta-hydroxyprogesterone,2TMS,isomer #4	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	2975.8	Semi standard non polar	33892256
6-beta-hydroxyprogesterone,2TMS,isomer #4	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	2945.8	Standard non polar	33892256
6-beta-hydroxyprogesterone,2TMS,isomer #4	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3338.0	Standard polar	33892256
6-beta-hydroxyprogesterone,2TMS,isomer #5	C=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	2897.7	Semi standard non polar	33892256
6-beta-hydroxyprogesterone,2TMS,isomer #5	C=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	2924.7	Standard non polar	33892256
6-beta-hydroxyprogesterone,2TMS,isomer #5	C=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3433.3	Standard polar	33892256
6-beta-hydroxyprogesterone,3TMS,isomer #1	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	2870.6	Semi standard non polar	33892256
6-beta-hydroxyprogesterone,3TMS,isomer #1	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	2899.9	Standard non polar	33892256
6-beta-hydroxyprogesterone,3TMS,isomer #1	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3258.6	Standard polar	33892256
6-beta-hydroxyprogesterone,3TMS,isomer #2	C=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	2832.3	Semi standard non polar	33892256
6-beta-hydroxyprogesterone,3TMS,isomer #2	C=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	2878.3	Standard non polar	33892256
6-beta-hydroxyprogesterone,3TMS,isomer #2	C=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3335.0	Standard polar	33892256
6-beta-hydroxyprogesterone,1TBDMS,isomer #1	CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3249.2	Semi standard non polar	33892256
6-beta-hydroxyprogesterone,1TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3276.5	Semi standard non polar	33892256
6-beta-hydroxyprogesterone,1TBDMS,isomer #3	CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3204.5	Semi standard non polar	33892256
6-beta-hydroxyprogesterone,1TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3229.9	Semi standard non polar	33892256
6-beta-hydroxyprogesterone,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3444.7	Semi standard non polar	33892256
6-beta-hydroxyprogesterone,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3309.0	Standard non polar	33892256
6-beta-hydroxyprogesterone,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3512.6	Standard polar	33892256
6-beta-hydroxyprogesterone,2TBDMS,isomer #2	CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3357.4	Semi standard non polar	33892256
6-beta-hydroxyprogesterone,2TBDMS,isomer #2	CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3301.2	Standard non polar	33892256
6-beta-hydroxyprogesterone,2TBDMS,isomer #2	CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3513.8	Standard polar	33892256
6-beta-hydroxyprogesterone,2TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3362.3	Semi standard non polar	33892256
6-beta-hydroxyprogesterone,2TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3266.2	Standard non polar	33892256
6-beta-hydroxyprogesterone,2TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3578.4	Standard polar	33892256
6-beta-hydroxyprogesterone,2TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3452.5	Semi standard non polar	33892256
6-beta-hydroxyprogesterone,2TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3393.9	Standard non polar	33892256
6-beta-hydroxyprogesterone,2TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3568.2	Standard polar	33892256
6-beta-hydroxyprogesterone,2TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3366.5	Semi standard non polar	33892256
6-beta-hydroxyprogesterone,2TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3373.1	Standard non polar	33892256
6-beta-hydroxyprogesterone,2TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3635.9	Standard polar	33892256
6-beta-hydroxyprogesterone,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3572.6	Semi standard non polar	33892256
6-beta-hydroxyprogesterone,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3491.9	Standard non polar	33892256
6-beta-hydroxyprogesterone,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3538.8	Standard polar	33892256
6-beta-hydroxyprogesterone,3TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3499.4	Semi standard non polar	33892256
6-beta-hydroxyprogesterone,3TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3465.1	Standard non polar	33892256
6-beta-hydroxyprogesterone,3TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3581.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-hydroxyprogesterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-03y3-1796000000-e4d1254fa3fb3545d27f	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-hydroxyprogesterone GC-MS (1 TMS) - 70eV, Positive	splash10-0079-3209000000-7c0eeec36061d591d55e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-hydroxyprogesterone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-hydroxyprogesterone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydroxyprogesterone 10V, Positive-QTOF	splash10-03e9-0029000000-b0988bfc3d57cbf8aaf7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydroxyprogesterone 20V, Positive-QTOF	splash10-03ej-0196000000-985206a93006dabf8cab	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydroxyprogesterone 40V, Positive-QTOF	splash10-0zg4-2291000000-83005c1f3fa9dd2c917a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydroxyprogesterone 10V, Negative-QTOF	splash10-004i-0009000000-f02ca96a4e201dad8f5f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydroxyprogesterone 20V, Negative-QTOF	splash10-004i-0019000000-fa6f7baa4ea344120ed8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydroxyprogesterone 40V, Negative-QTOF	splash10-03dr-1095000000-767d9f9a739db433e8b4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydroxyprogesterone 10V, Negative-QTOF	splash10-004i-0009000000-3acdbd949ad93c49c37e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydroxyprogesterone 20V, Negative-QTOF	splash10-004i-0029000000-e1d9de2a38ced1f004af	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydroxyprogesterone 40V, Negative-QTOF	splash10-0udj-0069000000-be25a3b5e9dbacee66d4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydroxyprogesterone 10V, Positive-QTOF	splash10-001i-0009000000-b84020d87f778c4b541d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydroxyprogesterone 20V, Positive-QTOF	splash10-03yi-1695000000-87fd94ae2dd74c1f1906	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydroxyprogesterone 40V, Positive-QTOF	splash10-0abc-2920000000-ad488750818ec7154e97	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

200149

PDB ID

Not Available

ChEBI ID

62117

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
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Showing metabocard for 6-beta-hydroxyprogesterone (HMDB0061004)

MOL for HMDB0061004 (6-beta-hydroxyprogesterone)

3D MOL for HMDB0061004 (6-beta-hydroxyprogesterone)

3D SDF for HMDB0061004 (6-beta-hydroxyprogesterone)

3D-SDF for HMDB0061004 (6-beta-hydroxyprogesterone)

PDB for HMDB0061004 (6-beta-hydroxyprogesterone)

3D PDB for HMDB0061004 (6-beta-hydroxyprogesterone)

SMILES for HMDB0061004 (6-beta-hydroxyprogesterone)

INCHI for HMDB0061004 (6-beta-hydroxyprogesterone)

Structure for HMDB0061004 (6-beta-hydroxyprogesterone)

3D Structure for HMDB0061004 (6-beta-hydroxyprogesterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra