Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2019-11-18 17:18:51 UTC

Update Date

2022-03-07 03:18:20 UTC

HMDB ID

HMDB0240591

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Allopregnanolone sulfate

Description

Allopregnanolone sulfate belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. Based on a literature review a significant number of articles have been published on Allopregnanolone sulfate.

Structure

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


  Mrv1652311181918132D          

 32 35  0  0  0  0            999 V2000
10000.696010000.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.834910001.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8349 9999.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.6960 9997.9027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10002.121210000.3838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.4097 9999.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9842 9999.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2697 9999.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2697 9998.7307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9842 9998.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6954 9999.5558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.6954 9998.7307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.4099 9998.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1244 9998.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.122510001.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.408010000.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4080 9999.9766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.1225 9999.5642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.837010000.8016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.8370 9999.9767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.6216 9999.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.106510000.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.621610001.0566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.621610001.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.335210002.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.905910002.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.335210001.4671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5576 9998.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8436 9998.7296    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4303 9999.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2548 9999.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1254 9998.3142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 12  1  0  0  0  0
 12  4  1  6  0  0  0
  7 11  1  0  0  0  0
 11  1  1  1  0  0  0
 17 11  1  0  0  0  0
 17  6  1  6  0  0  0
 14 18  1  0  0  0  0
 18  5  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 18 20  1  0  0  0  0
 20  3  1  6  0  0  0
 15 19  1  0  0  0  0
 19  2  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
  9 28  1  6  0  0  0
M  END

HMDB0240591
     RDKit          3D
Allopregnanolone sulfate
 61 64  0  0  0  0  0  0  0  0999 V2000
   -5.2105    2.0792   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680    0.9258    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1634    0.2377    0.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360    0.6548    0.9320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0888   -0.5605    1.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125   -1.3634    1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931   -0.3893    1.0798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6320   -0.9385    0.5413 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1721   -1.5259    1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6301   -1.5087    1.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272   -0.5826    0.5200 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6183   -0.9589    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729    0.2947   -0.4607 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8575    1.0262    0.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5181    1.1474    0.3982 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.1202    1.0385    1.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0470    0.0653   -0.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703    2.6180   -0.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2303    1.1934   -1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    0.3606   -1.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425   -0.4171   -0.7232 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1240   -1.8405   -1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837    0.1773   -0.2177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8291    0.7145   -1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404    1.3556   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115    0.2403    0.0471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3110   -0.7215   -0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9905    1.7541   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2465    2.4960   -0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5564    2.9183   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479    1.5363    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9814   -1.1484    1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2451   -0.2366    2.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9811   -2.2102    1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734   -1.7180    2.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776    0.4280    1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780   -1.7091   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370   -1.0433    2.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708   -2.5968    1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0343   -2.5410    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1050   -1.2578    2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892    0.4586    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378   -1.7835   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983   -1.2933    0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0550   -0.0243   -1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2093    3.2335   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250    1.6997   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455    1.9603   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5477    1.0346   -2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6455   -0.3538   -2.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9764   -2.5645   -0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253   -2.1160   -1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817   -1.8423   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724    0.9815    0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980   -0.0734   -1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407    1.5610   -1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370    2.0450    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362    1.8497   -1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274   -1.5184   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3263   -1.1114   -0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5191   -0.1366   -1.9151 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
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26  4  1  0
 26  7  1  0
 23  8  1  0
 21 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  1
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  1
  8 37  1  6
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  1
 12 43  1  0
 12 44  1  0
 13 45  1  6
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  1
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
M  END


  Mrv1652311181918132D          

 32 35  0  0  0  0            999 V2000
10000.696010000.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.834910001.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8349 9999.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.6960 9997.9027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10002.121210000.3838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.4097 9999.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9842 9999.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2697 9999.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2697 9998.7307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9842 9998.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6954 9999.5558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.6954 9998.7307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.4099 9998.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1244 9998.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.122510001.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.408010000.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4080 9999.9766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.1225 9999.5642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.837010000.8016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.8370 9999.9767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.6216 9999.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.106510000.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.621610001.0566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.621610001.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.335210002.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.905910002.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.335210001.4671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5576 9998.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8436 9998.7296    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4303 9999.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2548 9999.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1254 9998.3142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 12  1  0  0  0  0
 12  4  1  6  0  0  0
  7 11  1  0  0  0  0
 11  1  1  1  0  0  0
 17 11  1  0  0  0  0
 17  6  1  6  0  0  0
 14 18  1  0  0  0  0
 18  5  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 18 20  1  0  0  0  0
 20  3  1  6  0  0  0
 15 19  1  0  0  0  0
 19  2  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
  9 28  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0240591

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12H2,1-3H3,(H,23,24,25)/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1

> <INCHI_KEY>
MENQCIVHHONJLU-SYBPFIFISA-N

> <FORMULA>
C21H34O5S

> <MOLECULAR_WEIGHT>
398.56

> <EXACT_MASS>
398.212695369

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
44.17008329815141

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,2S,5R,7S,10R,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
4.041923702

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.403041090785273

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3307184733126798

> <JCHEM_PKA_STRONGEST_BASIC>
-7.357160909683513

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
102.89849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2S,5R,7S,10R,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240591
     RDKit          3D
Allopregnanolone sulfate
 61 64  0  0  0  0  0  0  0  0999 V2000
   -5.2105    2.0792   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680    0.9258    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1634    0.2377    0.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360    0.6548    0.9320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0888   -0.5605    1.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125   -1.3634    1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931   -0.3893    1.0798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6320   -0.9385    0.5413 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1721   -1.5259    1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6301   -1.5087    1.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272   -0.5826    0.5200 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6183   -0.9589    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729    0.2947   -0.4607 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8575    1.0262    0.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5181    1.1474    0.3982 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.1202    1.0385    1.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0470    0.0653   -0.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703    2.6180   -0.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2303    1.1934   -1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    0.3606   -1.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425   -0.4171   -0.7232 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1240   -1.8405   -1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837    0.1773   -0.2177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8291    0.7145   -1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404    1.3556   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115    0.2403    0.0471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3110   -0.7215   -0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9905    1.7541   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2465    2.4960   -0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5564    2.9183   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479    1.5363    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9814   -1.1484    1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2451   -0.2366    2.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9811   -2.2102    1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734   -1.7180    2.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776    0.4280    1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780   -1.7091   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370   -1.0433    2.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708   -2.5968    1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0343   -2.5410    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1050   -1.2578    2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892    0.4586    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378   -1.7835   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983   -1.2933    0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0550   -0.0243   -1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2093    3.2335   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250    1.6997   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455    1.9603   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5477    1.0346   -2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6455   -0.3538   -2.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9764   -2.5645   -0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253   -2.1160   -1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817   -1.8423   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724    0.9815    0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980   -0.0734   -1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407    1.5610   -1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370    2.0450    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362    1.8497   -1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274   -1.5184   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3263   -1.1114   -0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5191   -0.1366   -1.9151 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
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26  4  1  0
 26  7  1  0
 23  8  1  0
 21 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  1
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  1
  8 37  1  6
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  1
 12 43  1  0
 12 44  1  0
 13 45  1  6
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  1
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
M  END

HEADER    PROTEIN                                 18-NOV-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-NOV-19         0                                  
HETATM    1  C   UNK     0    8667.9668667.383   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8671.9588669.713   0.000  0.00  0.00           C+0
HETATM    3  H   UNK     0    8671.9588665.079   0.000  0.00  0.00           H+0
HETATM    4  H   UNK     0    8667.9668662.752   0.000  0.00  0.00           H+0
HETATM    5  H   UNK     0    8670.6268667.383   0.000  0.00  0.00           H+0
HETATM    6  H   UNK     0    8669.2988665.079   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0    8666.6378666.607   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8665.3038665.837   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8665.3038664.297   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8666.6378663.527   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8667.9658665.837   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8667.9658664.297   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8669.2988663.527   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8670.6328664.297   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8670.6298668.933   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8669.2958668.163   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8669.2958666.623   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8670.6298665.853   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8671.9628668.163   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8671.9628666.623   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8673.4278666.147   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8674.3328667.393   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8673.4278668.639   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8673.4278670.179   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8674.7598670.945   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0    8672.0918670.945   0.000  0.00  0.00           O+0
HETATM   27  H   UNK     0    8674.7598669.405   0.000  0.00  0.00           H+0
HETATM   28  O   UNK     0    8663.9748663.524   0.000  0.00  0.00           O+0
HETATM   29  S   UNK     0    8662.6418664.295   0.000  0.00  0.00           S+0
HETATM   30  O   UNK     0    8661.8708665.628   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0    8663.4098665.628   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0    8661.3018663.520   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   12                                                            
CONECT    5   18                                                            
CONECT    6   17                                                            
CONECT    7    8   11                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   28                                                  
CONECT   10    9   12                                                       
CONECT   11   12    7    1   17                                             
CONECT   12   11   13   10    4                                             
CONECT   13   12   14                                                       
CONECT   14   13   18                                                       
CONECT   15   16   19                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   11    6                                             
CONECT   18   17   14    5   20                                             
CONECT   19   20   23   15    2                                             
CONECT   20   19   21   18    3                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   24   27   19   22                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23                                                            
CONECT   28   29    9                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0240591
HETATM    1  C1  UNL     1      -5.210   2.079  -0.749  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.168   0.926   0.187  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.163   0.238   0.306  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.936   0.655   0.932  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.089  -0.561   1.854  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.813  -1.363   1.721  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.893  -0.389   1.080  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.632  -0.938   0.541  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.172  -1.526   1.636  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.630  -1.509   1.517  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.227  -0.583   0.520  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.618  -0.959   0.106  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.273   0.295  -0.461  1.00  0.00           C  
HETATM   14  O2  UNL     1       4.858   1.026   0.580  1.00  0.00           O  
HETATM   15  S1  UNL     1       6.518   1.147   0.398  1.00  0.00           S  
HETATM   16  O3  UNL     1       7.120   1.038   1.789  1.00  0.00           O  
HETATM   17  O4  UNL     1       7.047   0.065  -0.488  1.00  0.00           O  
HETATM   18  O5  UNL     1       6.970   2.618  -0.284  1.00  0.00           O  
HETATM   19  C13 UNL     1       3.230   1.193  -1.089  1.00  0.00           C  
HETATM   20  C14 UNL     1       2.104   0.361  -1.715  1.00  0.00           C  
HETATM   21  C15 UNL     1       1.342  -0.417  -0.723  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.124  -1.841  -1.254  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.084   0.177  -0.218  1.00  0.00           C  
HETATM   24  C18 UNL     1      -0.829   0.715  -1.280  1.00  0.00           C  
HETATM   25  C19 UNL     1      -2.040   1.356  -0.585  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.811   0.240   0.047  1.00  0.00           C  
HETATM   27  C21 UNL     1      -3.311  -0.721  -0.971  1.00  0.00           C  
HETATM   28  H1  UNL     1      -4.991   1.754  -1.781  1.00  0.00           H  
HETATM   29  H2  UNL     1      -6.246   2.496  -0.724  1.00  0.00           H  
HETATM   30  H3  UNL     1      -4.556   2.918  -0.427  1.00  0.00           H  
HETATM   31  H4  UNL     1      -3.648   1.536   1.575  1.00  0.00           H  
HETATM   32  H5  UNL     1      -4.981  -1.148   1.515  1.00  0.00           H  
HETATM   33  H6  UNL     1      -4.245  -0.237   2.908  1.00  0.00           H  
HETATM   34  H7  UNL     1      -2.981  -2.210   1.002  1.00  0.00           H  
HETATM   35  H8  UNL     1      -2.473  -1.718   2.713  1.00  0.00           H  
HETATM   36  H9  UNL     1      -1.678   0.428   1.823  1.00  0.00           H  
HETATM   37  H10 UNL     1      -0.878  -1.709  -0.230  1.00  0.00           H  
HETATM   38  H11 UNL     1      -0.137  -1.043   2.610  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.171  -2.597   1.760  1.00  0.00           H  
HETATM   40  H13 UNL     1       2.034  -2.541   1.294  1.00  0.00           H  
HETATM   41  H14 UNL     1       2.105  -1.258   2.513  1.00  0.00           H  
HETATM   42  H15 UNL     1       2.289   0.459   0.953  1.00  0.00           H  
HETATM   43  H16 UNL     1       3.638  -1.784  -0.637  1.00  0.00           H  
HETATM   44  H17 UNL     1       4.198  -1.293   0.982  1.00  0.00           H  
HETATM   45  H18 UNL     1       5.055  -0.024  -1.149  1.00  0.00           H  
HETATM   46  H19 UNL     1       6.209   3.233  -0.375  1.00  0.00           H  
HETATM   47  H20 UNL     1       3.725   1.700  -1.946  1.00  0.00           H  
HETATM   48  H21 UNL     1       2.846   1.960  -0.417  1.00  0.00           H  
HETATM   49  H22 UNL     1       1.548   1.035  -2.360  1.00  0.00           H  
HETATM   50  H23 UNL     1       2.646  -0.354  -2.405  1.00  0.00           H  
HETATM   51  H24 UNL     1       0.976  -2.565  -0.450  1.00  0.00           H  
HETATM   52  H25 UNL     1       2.025  -2.116  -1.841  1.00  0.00           H  
HETATM   53  H26 UNL     1       0.282  -1.842  -1.994  1.00  0.00           H  
HETATM   54  H27 UNL     1       0.272   0.981   0.518  1.00  0.00           H  
HETATM   55  H28 UNL     1      -1.198  -0.073  -1.959  1.00  0.00           H  
HETATM   56  H29 UNL     1      -0.341   1.561  -1.805  1.00  0.00           H  
HETATM   57  H30 UNL     1      -1.637   2.045   0.154  1.00  0.00           H  
HETATM   58  H31 UNL     1      -2.636   1.850  -1.370  1.00  0.00           H  
HETATM   59  H32 UNL     1      -2.627  -1.518  -1.258  1.00  0.00           H  
HETATM   60  H33 UNL     1      -4.326  -1.111  -0.675  1.00  0.00           H  
HETATM   61  H34 UNL     1      -3.519  -0.137  -1.915  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3    4
CONECT    4    5   26   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   26   36
CONECT    8    9   23   37
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   21   42
CONECT   12   13   43   44
CONECT   13   14   19   45
CONECT   14   15
CONECT   15   16   16   17   17
CONECT   15   18
CONECT   18   46
CONECT   19   20   47   48
CONECT   20   21   49   50
CONECT   21   22   23
CONECT   22   51   52   53
CONECT   23   24   54
CONECT   24   25   55   56
CONECT   25   26   57   58
CONECT   26   27
CONECT   27   59   60   61
END

HMDB0240591
     RDKit          3D
Allopregnanolone sulfate
 61 64  0  0  0  0  0  0  0  0999 V2000
   -5.2105    2.0792   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680    0.9258    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1634    0.2377    0.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360    0.6548    0.9320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0888   -0.5605    1.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125   -1.3634    1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931   -0.3893    1.0798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6320   -0.9385    0.5413 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1721   -1.5259    1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6301   -1.5087    1.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272   -0.5826    0.5200 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6183   -0.9589    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729    0.2947   -0.4607 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8575    1.0262    0.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5181    1.1474    0.3982 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.1202    1.0385    1.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0470    0.0653   -0.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703    2.6180   -0.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2303    1.1934   -1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    0.3606   -1.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425   -0.4171   -0.7232 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1240   -1.8405   -1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837    0.1773   -0.2177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8291    0.7145   -1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404    1.3556   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115    0.2403    0.0471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3110   -0.7215   -0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9905    1.7541   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2465    2.4960   -0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5564    2.9183   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479    1.5363    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9814   -1.1484    1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2451   -0.2366    2.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9811   -2.2102    1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734   -1.7180    2.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776    0.4280    1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780   -1.7091   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370   -1.0433    2.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708   -2.5968    1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0343   -2.5410    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1050   -1.2578    2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892    0.4586    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378   -1.7835   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983   -1.2933    0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0550   -0.0243   -1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2093    3.2335   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250    1.6997   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455    1.9603   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5477    1.0346   -2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6455   -0.3538   -2.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9764   -2.5645   -0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253   -2.1160   -1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817   -1.8423   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724    0.9815    0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980   -0.0734   -1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407    1.5610   -1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370    2.0450    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362    1.8497   -1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274   -1.5184   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3263   -1.1114   -0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5191   -0.1366   -1.9151 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
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26  4  1  0
 26  7  1  0
 23  8  1  0
 21 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  1
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  1
  8 37  1  6
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  1
 12 43  1  0
 12 44  1  0
 13 45  1  6
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  1
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Allopregnanolone sulfuric acid	Generator
Allopregnanolone sulphate	Generator
Allopregnanolone sulphuric acid	Generator
(3alpha,5alpha)-3-(Sulfooxy)pregnan-20-one	HMDB
(3Α,5α)-3-(sulfooxy)pregnan-20-one	HMDB
3alpha-Hydroxy-5alpha-dihydroprogesterone sulfate	HMDB
3alpha-Hydroxy-5alpha-dihydroprogesterone sulphate	HMDB
3alpha-Hydroxy-5alpha-pregnan-20-one monosulfate	HMDB
3alpha-Hydroxy-5alpha-pregnan-20-one monosulphate	HMDB
3alpha-Hydroxy-5alpha-pregnan-20-one sulfate	HMDB
3alpha-Hydroxy-5alpha-pregnan-20-one sulphate	HMDB
3alpha-Hydroxy-5alpha-pregnane-20-one monosulfate	HMDB
3alpha-Hydroxy-5alpha-pregnane-20-one monosulphate	HMDB
3Α-hydroxy-5α-dihydroprogesterone sulfate	HMDB
3Α-hydroxy-5α-dihydroprogesterone sulphate	HMDB
3Α-hydroxy-5α-pregnan-20-one monosulfate	HMDB
3Α-hydroxy-5α-pregnan-20-one monosulphate	HMDB
3Α-hydroxy-5α-pregnan-20-one sulfate	HMDB
3Α-hydroxy-5α-pregnan-20-one sulphate	HMDB
3Α-hydroxy-5α-pregnane-20-one monosulfate	HMDB
3Α-hydroxy-5α-pregnane-20-one monosulphate	HMDB
5alpha-Pregnan-3alpha-ol-20-one sulfate	HMDB
5alpha-Pregnan-3alpha-ol-20-one sulphate	HMDB
5Α-pregnan-3α-ol-20-one sulfate	HMDB
5Α-pregnan-3α-ol-20-one sulphate	HMDB
Allopregnanolone monosulfate	HMDB
Allopregnanolone monosulphate	HMDB
Allopregnanolone sulfate	HMDB

Chemical Formula

C₂₁H₃₄O₅S

Average Molecular Weight

398.56

Monoisotopic Molecular Weight

398.212695369

IUPAC Name

[(1S,2S,5R,7S,10R,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxidanesulfonic acid

Traditional Name

[(1S,2S,5R,7S,10R,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxidanesulfonic acid

CAS Registry Number

29802-94-6

SMILES

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

InChI Identifier

InChI=1S/C21H34O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12H2,1-3H3,(H,23,24,25)/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1

InChI Key

MENQCIVHHONJLU-SYBPFIFISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Sulfated steroids

Direct Parent

Sulfated steroids

Alternative Parents

Substituents

Sulfated steroid skeleton
20-oxosteroid
Pregnane-skeleton
Oxosteroid
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Ketone
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Placenta (HMDB: HMDB0240591)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.08	ALOGPS
logP	4.04	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	102.9 m³·mol⁻¹	ChemAxon
Polarizability	44.17 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
DeepCCS	[M-2H]-	223.203	30932474
DeepCCS	[M+Na]+	197.51	30932474
AllCCS	[M+H]+	197.0	32859911
AllCCS	[M+H-H2O]+	194.8	32859911
AllCCS	[M+NH4]+	199.0	32859911
AllCCS	[M+Na]+	199.6	32859911
AllCCS	[M-H]-	195.8	32859911
AllCCS	[M+Na-2H]-	196.7	32859911
AllCCS	[M+HCOO]-	197.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Allopregnanolone sulfate	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)C(C)=O	3367.3	Standard polar	33892256
Allopregnanolone sulfate	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)C(C)=O	3051.5	Standard non polar	33892256
Allopregnanolone sulfate	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)C(C)=O	3336.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Allopregnanolone sulfate,1TMS,isomer #1	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3250.5	Semi standard non polar	33892256
Allopregnanolone sulfate,1TMS,isomer #1	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3207.5	Standard non polar	33892256
Allopregnanolone sulfate,1TMS,isomer #1	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3931.4	Standard polar	33892256
Allopregnanolone sulfate,1TMS,isomer #2	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	3291.0	Semi standard non polar	33892256
Allopregnanolone sulfate,1TMS,isomer #2	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	3163.5	Standard non polar	33892256
Allopregnanolone sulfate,1TMS,isomer #2	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	4067.2	Standard polar	33892256
Allopregnanolone sulfate,1TMS,isomer #3	C=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	3218.6	Semi standard non polar	33892256
Allopregnanolone sulfate,1TMS,isomer #3	C=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	3183.6	Standard non polar	33892256
Allopregnanolone sulfate,1TMS,isomer #3	C=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	4186.7	Standard polar	33892256
Allopregnanolone sulfate,2TMS,isomer #1	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3319.5	Semi standard non polar	33892256
Allopregnanolone sulfate,2TMS,isomer #1	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3366.9	Standard non polar	33892256
Allopregnanolone sulfate,2TMS,isomer #1	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3949.1	Standard polar	33892256
Allopregnanolone sulfate,2TMS,isomer #2	C=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3243.6	Semi standard non polar	33892256
Allopregnanolone sulfate,2TMS,isomer #2	C=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3384.4	Standard non polar	33892256
Allopregnanolone sulfate,2TMS,isomer #2	C=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	4051.0	Standard polar	33892256
Allopregnanolone sulfate,1TBDMS,isomer #1	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3462.2	Semi standard non polar	33892256
Allopregnanolone sulfate,1TBDMS,isomer #1	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3513.3	Standard non polar	33892256
Allopregnanolone sulfate,1TBDMS,isomer #1	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	4039.9	Standard polar	33892256
Allopregnanolone sulfate,1TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	3534.9	Semi standard non polar	33892256
Allopregnanolone sulfate,1TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	3478.1	Standard non polar	33892256
Allopregnanolone sulfate,1TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	4206.1	Standard polar	33892256
Allopregnanolone sulfate,1TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	3469.2	Semi standard non polar	33892256
Allopregnanolone sulfate,1TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	3497.0	Standard non polar	33892256
Allopregnanolone sulfate,1TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	4307.4	Standard polar	33892256
Allopregnanolone sulfate,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3777.8	Semi standard non polar	33892256
Allopregnanolone sulfate,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3954.2	Standard non polar	33892256
Allopregnanolone sulfate,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	4108.1	Standard polar	33892256
Allopregnanolone sulfate,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3695.8	Semi standard non polar	33892256
Allopregnanolone sulfate,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3966.6	Standard non polar	33892256
Allopregnanolone sulfate,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	4179.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Allopregnanolone sulfate 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 - Allopregnanolone sulfate 10V, Negative-QTOF	splash10-0002-0009000000-4852778f2ef72b865e66	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allopregnanolone sulfate 20V, Negative-QTOF	splash10-0002-1009000000-c9838476e9b1bfb0a707	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allopregnanolone sulfate 40V, Negative-QTOF	splash10-0002-7009000000-43e917336b6446b57e05	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allopregnanolone sulfate 10V, Positive-QTOF	splash10-0002-0009000000-b08e136c89107716ca11	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allopregnanolone sulfate 20V, Positive-QTOF	splash10-0a59-0193000000-bb1a0e86f85ee03d9158	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allopregnanolone sulfate 40V, Positive-QTOF	splash10-0a4j-5940000000-cf883ebe00d0d5c0f774	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Placenta

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

107445781

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21155376

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Showing metabocard for Allopregnanolone sulfate (HMDB0240591)

MOL for HMDB0240591 (Allopregnanolone sulfate)

3D MOL for HMDB0240591 (Allopregnanolone sulfate)

3D SDF for HMDB0240591 (Allopregnanolone sulfate)

3D-SDF for HMDB0240591 (Allopregnanolone sulfate)

PDB for HMDB0240591 (Allopregnanolone sulfate)

3D PDB for HMDB0240591 (Allopregnanolone sulfate)

SMILES for HMDB0240591 (Allopregnanolone sulfate)

INCHI for HMDB0240591 (Allopregnanolone sulfate)

Structure for HMDB0240591 (Allopregnanolone sulfate)

3D Structure for HMDB0240591 (Allopregnanolone sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra