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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-22 19:49:31 UTC

Update Date

2021-09-14 15:40:17 UTC

HMDB ID

HMDB0061126

Secondary Accession Numbers

HMDB61126

Metabolite Identification

Common Name

4,5-Dihydro-drospirenone-3-sulfate

Description

4,5-Dihydro-drospirenone-3-sulfate is a metabolite of drospirenone. Drospirenone, also known as 1,2-dihydrospirorenone, is synthetic, steroidal progestin with additional antimineralocorticoid and weak antiandrogen properties which is used as a hormonal contraceptive. It is sold under the brand names Yasmin, Yasminelle, Yaz, Beyaz, Ocella, and Angeliq, all of which are combination products of drospirenone with an estrogen such as ethinylestradiol. (Wikipedia)

Structure

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


  Mrv0541 07221312492D          

 30 36  0  0  0  0            999 V2000
   -4.0955    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8100    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8100   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3811   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3811    0.6777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6666   -0.5598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9521   -0.1474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9521    0.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521    2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376    1.9152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2376    1.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531    0.8352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0319    1.5027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4530    2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    3.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079    2.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720    2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    2.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5245   -0.5598    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    4.2646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438    0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120   -1.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9370    0.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2389   -0.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3811    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6  5  1  0  0  0  0
  6 10  1  0  0  0  0
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 12 13  1  0  0  0  0
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 19 17  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
  3 22  1  0  0  0  0
 18 23  2  0  0  0  0
  7 24  1  1  0  0  0
  8 24  1  1  0  0  0
 15 25  1  1  0  0  0
 16 25  1  1  0  0  0
 22 26  2  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
  6 29  1  1  0  0  0
 13 30  1  1  0  0  0
M  END

HMDB0061126
     RDKit          3D
4,5-Dihydro-drospirenone-3-sulfate
 64 70  0  0  0  0  0  0  0  0999 V2000
    2.4770   -1.7148    1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254   -0.6332    0.2539 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1324   -0.9669   -1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072   -1.1494   -1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370   -0.0288   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0277    0.7342   -0.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9527    0.5701    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633    0.7310    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845    1.6630   -0.5263 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.2148    0.8333    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705   -0.5633    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -1.5846   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277   -1.7319    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856   -0.4186    0.6341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2105   -0.3172    2.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165    0.6481   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508    1.8571   -0.1785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3083    2.3673    0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007    1.3437   -0.0225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7771   -0.1290    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4177   -0.9057   -0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9038   -0.5755   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9478   -0.5431    0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9548   -0.6192    1.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6362   -0.4082    1.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9901   -2.6614    0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602   -0.2185   -1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517   -1.9519   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9238   -2.1563   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899   -1.1858   -2.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8103    0.8484    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3419    0.0632    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224    1.0640    1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420    1.6468   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1458    3.1887    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424    1.6028   -1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    1.4109    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711   -0.8816    1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1010   -2.5733   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110   -1.3905   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8885   -2.4551    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374   -2.2048   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1962   -0.1107    2.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009   -1.3107    2.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5379    0.4762    2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193    0.2456   -1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965    2.4837   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467    2.1834    1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7236    3.4046    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6194    1.6476   -0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1616   -0.5391   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3629   -2.0049   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5495   -1.4061   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1907    0.3652   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
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  5  6  1  0
  6  7  2  0
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 11  2  1  0
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 16  2  1  0
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  1 32  1  0
  1 33  1  0
  3 34  1  0
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  4 36  1  0
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  5 38  1  0
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 26 62  1  0
 27 63  1  0
 27 64  1  0
M  END


  Mrv0541 07221312492D          

 30 36  0  0  0  0            999 V2000
   -4.0955    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8100    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8100   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3811   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3811    0.6777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6666   -0.5598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9521   -0.1474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9521    0.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521    2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0405    3.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079    2.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720    2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    2.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5245   -0.5598    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    4.2646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438    0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120   -1.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9370    0.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2389   -0.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3811    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6  5  1  0  0  0  0
  6 10  1  0  0  0  0
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 22 28  1  0  0  0  0
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 13 30  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0061126

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@]12CCC3C([C@H]4C[C@H]4C4CC(CC[C@]34C)S(O)(=O)=O)C1[C@@H]1C[C@@H]1C21CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O5S/c1-22-6-3-12(30(26,27)28)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(25)29-24/h12-18,20-21H,3-11H2,1-2H3,(H,26,27,28)/t12?,13-,14+,15-,16?,17?,18+,20?,21?,22-,23+,24?/m1/s1

> <INCHI_KEY>
ZHIWICDXDMTIEM-AAQOLUSRSA-N

> <FORMULA>
C24H34O5S

> <MOLECULAR_WEIGHT>
434.589

> <EXACT_MASS>
434.212694888

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
47.70187850621626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4R,10S,14S,16S,18S)-10,14-dimethyl-5'-oxospiro[hexacyclo[9.8.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁹.0¹⁶,¹⁸]nonadecane-15,2'-oxolane]-7-sulfonic acid

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
3.067676834000001

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.7334824446984083

> <JCHEM_PKA_STRONGEST_BASIC>
-7.053341342076373

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
110.39639999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,10S,14S,16S,18S)-10,14-dimethyl-5'-oxospiro[hexacyclo[9.8.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁹.0¹⁶,¹⁸]nonadecane-15,2'-oxolane]-7-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061126
     RDKit          3D
4,5-Dihydro-drospirenone-3-sulfate
 64 70  0  0  0  0  0  0  0  0999 V2000
    2.4770   -1.7148    1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254   -0.6332    0.2539 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1324   -0.9669   -1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072   -1.1494   -1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370   -0.0288   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1105   -0.6033   -0.6293 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.2418   -1.6482    0.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6597   -1.1022   -1.9314 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0277    0.7342   -0.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9527    0.5701    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633    0.7310    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845    1.6630   -0.5263 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2461    2.8961   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.6006   -0.6938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2148    0.8333    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705   -0.5633    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -1.5846   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277   -1.7319    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856   -0.4186    0.6341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2105   -0.3172    2.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165    0.6481   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508    1.8571   -0.1785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3083    2.3673    0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007    1.3437   -0.0225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7771   -0.1290    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4177   -0.9057   -0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9038   -0.5755   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9478   -0.5431    0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9548   -0.6192    1.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6362   -0.4082    1.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530   -1.7761    0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138   -1.5105    2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9901   -2.6614    0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602   -0.2185   -1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517   -1.9519   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9238   -2.1563   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899   -1.1858   -2.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843    0.7859   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8103    0.8484    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3855    1.6122    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3419    0.0632    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224    1.0640    1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420    1.6468   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    3.7066   -1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458    3.1887    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424    1.6028   -1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    1.4109    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711   -0.8816    1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1010   -2.5733   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110   -1.3905   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8885   -2.4551    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374   -2.2048   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1962   -0.1107    2.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009   -1.3107    2.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5379    0.4762    2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193    0.2456   -1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965    2.4837   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467    2.1834    1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7236    3.4046    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6194    1.6476   -0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1616   -0.5391   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3629   -2.0049   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5495   -1.4061   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1907    0.3652   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  5 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  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 11  2  1  0
 14 12  1  0
 21 15  1  0
 24 22  1  0
 30 25  1  0
 16  2  1  0
 25 19  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  6
 13 44  1  0
 13 45  1  0
 14 46  1  6
 15 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 20 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  6
 23 58  1  0
 23 59  1  0
 24 60  1  6
 26 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
M  END

HEADER    PROTEIN                                 22-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUL-13         0                                  
HETATM    1  C   UNK     0      -7.645   2.035   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.979   1.265   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.979  -0.275   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.645  -1.045   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.311  -0.275   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.311   1.265   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.978  -1.045   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.644  -0.275   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.644   1.265   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.978   2.035   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.978   3.575   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.644   4.345   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.310   3.575   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.310   2.035   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.846   1.559   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.060   2.805   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.846   4.051   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.076   6.421   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.321   5.515   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.694   4.051   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.170   5.515   0.000  0.00  0.00           C+0
HETATM   22  S   UNK     0     -10.312  -1.045   0.000  0.00  0.00           S+0
HETATM   23  O   UNK     0      -0.076   7.961   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.644  -1.815   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.642   1.161   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -9.542  -2.379   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -11.082   0.289   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -11.646  -1.815   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.311   2.805   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.310   5.115   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5                                                       
CONECT    5    4    7    6                                                  
CONECT    6    1    5   10   29                                             
CONECT    7    5    8   24                                                  
CONECT    8    7    9   24                                                  
CONECT    9    8   14   10                                                  
CONECT   10    6    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   17   14   30                                             
CONECT   14    9   13   15                                                  
CONECT   15   14   16   25                                                  
CONECT   16   15   17   25                                                  
CONECT   17   13   16   19   20                                             
CONECT   18   19   21   23                                                  
CONECT   19   17   18                                                       
CONECT   20   17   21                                                       
CONECT   21   18   20                                                       
CONECT   22    3   26   27   28                                             
CONECT   23   18                                                            
CONECT   24    7    8                                                       
CONECT   25   15   16                                                       
CONECT   26   22                                                            
CONECT   27   22                                                            
CONECT   28   22                                                            
CONECT   29    6                                                            
CONECT   30   13                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   72    0
END

COMPND    HMDB0061126
HETATM    1  C1  UNL     1       2.477  -1.715   1.121  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.825  -0.633   0.254  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.132  -0.967  -1.168  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.607  -1.149  -1.348  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.437  -0.029  -0.815  1.00  0.00           C  
HETATM    6  S1  UNL     1       6.110  -0.603  -0.629  1.00  0.00           S  
HETATM    7  O1  UNL     1       6.242  -1.648   0.424  1.00  0.00           O  
HETATM    8  O2  UNL     1       6.660  -1.102  -1.931  1.00  0.00           O  
HETATM    9  O3  UNL     1       7.028   0.734  -0.124  1.00  0.00           O  
HETATM   10  C6  UNL     1       3.953   0.570   0.452  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.463   0.731   0.542  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.984   1.663  -0.526  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.246   2.896  -0.258  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.537   1.601  -0.694  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.215   0.833   0.379  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.371  -0.563   0.578  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.367  -1.585  -0.233  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.828  -1.732   0.197  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.386  -0.419   0.634  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.210  -0.317   2.136  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.617   0.648  -0.116  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.451   1.857  -0.179  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.308   2.367   0.880  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.901   1.344  -0.023  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.777  -0.129   0.295  1.00  0.00           C  
HETATM   26  C22 UNL     1      -4.418  -0.906  -0.784  1.00  0.00           C  
HETATM   27  C23 UNL     1      -5.904  -0.575  -0.561  1.00  0.00           C  
HETATM   28  C24 UNL     1      -5.948  -0.543   0.929  1.00  0.00           C  
HETATM   29  O4  UNL     1      -6.955  -0.619   1.679  1.00  0.00           O  
HETATM   30  O5  UNL     1      -4.636  -0.408   1.411  1.00  0.00           O  
HETATM   31  H1  UNL     1       3.553  -1.776   0.982  1.00  0.00           H  
HETATM   32  H2  UNL     1       2.214  -1.511   2.197  1.00  0.00           H  
HETATM   33  H3  UNL     1       1.990  -2.661   0.840  1.00  0.00           H  
HETATM   34  H4  UNL     1       1.760  -0.219  -1.880  1.00  0.00           H  
HETATM   35  H5  UNL     1       1.652  -1.952  -1.424  1.00  0.00           H  
HETATM   36  H6  UNL     1       3.924  -2.156  -0.987  1.00  0.00           H  
HETATM   37  H7  UNL     1       3.790  -1.186  -2.463  1.00  0.00           H  
HETATM   38  H8  UNL     1       4.484   0.786  -1.593  1.00  0.00           H  
HETATM   39  H9  UNL     1       6.810   0.848   0.840  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.386   1.612   0.518  1.00  0.00           H  
HETATM   41  H11 UNL     1       4.342   0.063   1.376  1.00  0.00           H  
HETATM   42  H12 UNL     1       2.222   1.064   1.572  1.00  0.00           H  
HETATM   43  H13 UNL     1       2.642   1.647  -1.444  1.00  0.00           H  
HETATM   44  H14 UNL     1       1.293   3.707  -1.009  1.00  0.00           H  
HETATM   45  H15 UNL     1       1.146   3.189   0.813  1.00  0.00           H  
HETATM   46  H16 UNL     1       0.142   1.603  -1.721  1.00  0.00           H  
HETATM   47  H17 UNL     1      -0.134   1.411   1.312  1.00  0.00           H  
HETATM   48  H18 UNL     1       0.271  -0.882   1.657  1.00  0.00           H  
HETATM   49  H19 UNL     1       0.101  -2.573  -0.010  1.00  0.00           H  
HETATM   50  H20 UNL     1      -0.311  -1.391  -1.320  1.00  0.00           H  
HETATM   51  H21 UNL     1      -1.888  -2.455   1.051  1.00  0.00           H  
HETATM   52  H22 UNL     1      -2.337  -2.205  -0.645  1.00  0.00           H  
HETATM   53  H23 UNL     1      -3.196  -0.111   2.651  1.00  0.00           H  
HETATM   54  H24 UNL     1      -1.901  -1.311   2.577  1.00  0.00           H  
HETATM   55  H25 UNL     1      -1.538   0.476   2.455  1.00  0.00           H  
HETATM   56  H26 UNL     1      -1.519   0.246  -1.170  1.00  0.00           H  
HETATM   57  H27 UNL     1      -2.296   2.484  -1.103  1.00  0.00           H  
HETATM   58  H28 UNL     1      -3.147   2.183   1.955  1.00  0.00           H  
HETATM   59  H29 UNL     1      -3.724   3.405   0.708  1.00  0.00           H  
HETATM   60  H30 UNL     1      -4.619   1.648  -0.807  1.00  0.00           H  
HETATM   61  H31 UNL     1      -4.162  -0.539  -1.775  1.00  0.00           H  
HETATM   62  H32 UNL     1      -4.363  -2.005  -0.672  1.00  0.00           H  
HETATM   63  H33 UNL     1      -6.549  -1.406  -0.914  1.00  0.00           H  
HETATM   64  H34 UNL     1      -6.191   0.365  -1.026  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   11   16
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   10   38
CONECT    6    7    7    8    8
CONECT    6    9
CONECT    9   39
CONECT   10   11   40   41
CONECT   11   12   42
CONECT   12   13   14   43
CONECT   13   14   44   45
CONECT   14   15   46
CONECT   15   16   21   47
CONECT   16   17   48
CONECT   17   18   49   50
CONECT   18   19   51   52
CONECT   19   20   21   25
CONECT   20   53   54   55
CONECT   21   22   56
CONECT   22   23   24   57
CONECT   23   24   58   59
CONECT   24   25   60
CONECT   25   26   30
CONECT   26   27   61   62
CONECT   27   28   63   64
CONECT   28   29   29   30
END

HMDB0061126
     RDKit          3D
4,5-Dihydro-drospirenone-3-sulfate
 64 70  0  0  0  0  0  0  0  0999 V2000
    2.4770   -1.7148    1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254   -0.6332    0.2539 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1324   -0.9669   -1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072   -1.1494   -1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370   -0.0288   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1105   -0.6033   -0.6293 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.2418   -1.6482    0.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6597   -1.1022   -1.9314 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0277    0.7342   -0.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9527    0.5701    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633    0.7310    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845    1.6630   -0.5263 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2461    2.8961   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.6006   -0.6938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2148    0.8333    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705   -0.5633    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -1.5846   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277   -1.7319    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856   -0.4186    0.6341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2105   -0.3172    2.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165    0.6481   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508    1.8571   -0.1785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3083    2.3673    0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007    1.3437   -0.0225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7771   -0.1290    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4177   -0.9057   -0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9038   -0.5755   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9478   -0.5431    0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9548   -0.6192    1.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6362   -0.4082    1.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530   -1.7761    0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138   -1.5105    2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9901   -2.6614    0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602   -0.2185   -1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517   -1.9519   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9238   -2.1563   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899   -1.1858   -2.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843    0.7859   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8103    0.8484    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3855    1.6122    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3419    0.0632    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224    1.0640    1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420    1.6468   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    3.7066   -1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458    3.1887    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424    1.6028   -1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    1.4109    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711   -0.8816    1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1010   -2.5733   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110   -1.3905   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8885   -2.4551    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374   -2.2048   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1962   -0.1107    2.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009   -1.3107    2.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5379    0.4762    2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193    0.2456   -1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965    2.4837   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467    2.1834    1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7236    3.4046    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6194    1.6476   -0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1616   -0.5391   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3629   -2.0049   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5495   -1.4061   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1907    0.3652   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  5 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  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 11  2  1  0
 14 12  1  0
 21 15  1  0
 24 22  1  0
 30 25  1  0
 16  2  1  0
 25 19  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  6
 13 44  1  0
 13 45  1  0
 14 46  1  6
 15 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 20 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  6
 23 58  1  0
 23 59  1  0
 24 60  1  6
 26 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,5-Dihydro-drospirenone-3-sulfuric acid	Generator
4,5-Dihydro-drospirenone-3-sulphate	Generator
4,5-Dihydro-drospirenone-3-sulphuric acid	Generator

Chemical Formula

C₂₄H₃₄O₅S

Average Molecular Weight

434.589

Monoisotopic Molecular Weight

434.212694888

IUPAC Name

(2S,4R,10S,14S,16S,18S)-10,14-dimethyl-5'-oxospiro[hexacyclo[9.8.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁹.0¹⁶,¹⁸]nonadecane-15,2'-oxolane]-7-sulfonic acid

Traditional Name

(2S,4R,10S,14S,16S,18S)-10,14-dimethyl-5'-oxospiro[hexacyclo[9.8.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁹.0¹⁶,¹⁸]nonadecane-15,2'-oxolane]-7-sulfonic acid

CAS Registry Number

Not Available

SMILES

C[C@]12CCC3C([C@H]4C[C@H]4C4CC(CC[C@]34C)S(O)(=O)=O)C1[C@@H]1C[C@@H]1C21CCC(=O)O1

InChI Identifier

InChI=1S/C24H34O5S/c1-22-6-3-12(30(26,27)28)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(25)29-24/h12-18,20-21H,3-11H2,1-2H3,(H,26,27,28)/t12?,13-,14+,15-,16?,17?,18+,20?,21?,22-,23+,24?/m1/s1

InChI Key

ZHIWICDXDMTIEM-AAQOLUSRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Gamma butyrolactones

Direct Parent

Gamma butyrolactones

Alternative Parents

Substituents

Gamma butyrolactone
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Tetrahydrofuran
Alkanesulfonic acid
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Carbonyl group
Organosulfur compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Liver (HMDB: HMDB0061126)
Kidney (HMDB: HMDB0061126)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061126)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061126)

Cellular substructure

Cytoplasm (HMDB: HMDB0061126)
Membrane (HMDB: HMDB0061126)

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	0.0015 g/L	ALOGPS
logP	1.12	ALOGPS
logP	3.07	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	-0.73	ChemAxon
pKa (Strongest Basic)	-7.1	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	1	ChemAxon
Refractivity	110.4 m³·mol⁻¹	ChemAxon
Polarizability	47.7 Å³	ChemAxon
Number of Rings	7	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]+	198.206	31661259
DarkChem	[M-H]-	193.597	31661259
DeepCCS	[M-2H]-	233.615	30932474
DeepCCS	[M+Na]+	209.672	30932474
AllCCS	[M+H]+	204.2	32859911
AllCCS	[M+H-H2O]+	202.2	32859911
AllCCS	[M+NH4]+	206.0	32859911
AllCCS	[M+Na]+	206.5	32859911
AllCCS	[M-H]-	202.8	32859911
AllCCS	[M+Na-2H]-	203.6	32859911
AllCCS	[M+HCOO]-	204.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4,5-Dihydro-drospirenone-3-sulfate	C[C@]12CCC3C([C@H]4C[C@H]4C4CC(CC[C@]34C)S(O)(=O)=O)C1[C@@H]1C[C@@H]1C21CCC(=O)O1	4156.4	Standard polar	33892256
4,5-Dihydro-drospirenone-3-sulfate	C[C@]12CCC3C([C@H]4C[C@H]4C4CC(CC[C@]34C)S(O)(=O)=O)C1[C@@H]1C[C@@H]1C21CCC(=O)O1	3529.9	Standard non polar	33892256
4,5-Dihydro-drospirenone-3-sulfate	C[C@]12CCC3C([C@H]4C[C@H]4C4CC(CC[C@]34C)S(O)(=O)=O)C1[C@@H]1C[C@@H]1C21CCC(=O)O1	3931.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4,5-Dihydro-drospirenone-3-sulfate,1TMS,isomer #1	C[C@]12CCC(S(=O)(=O)O[Si](C)(C)C)CC1[C@@H]1C[C@@H]1C1C2CC[C@@]2(C)C1[C@@H]1C[C@@H]1C21CCC(=O)O1	3663.6	Semi standard non polar	33892256
4,5-Dihydro-drospirenone-3-sulfate,1TMS,isomer #1	C[C@]12CCC(S(=O)(=O)O[Si](C)(C)C)CC1[C@@H]1C[C@@H]1C1C2CC[C@@]2(C)C1[C@@H]1C[C@@H]1C21CCC(=O)O1	3678.7	Standard non polar	33892256
4,5-Dihydro-drospirenone-3-sulfate,1TMS,isomer #1	C[C@]12CCC(S(=O)(=O)O[Si](C)(C)C)CC1[C@@H]1C[C@@H]1C1C2CC[C@@]2(C)C1[C@@H]1C[C@@H]1C21CCC(=O)O1	4224.2	Standard polar	33892256
4,5-Dihydro-drospirenone-3-sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1CC[C@]2(C)C3CC[C@@]4(C)C(C3[C@H]3C[C@H]3C2C1)[C@@H]1C[C@@H]1C41CCC(=O)O1	3876.7	Semi standard non polar	33892256
4,5-Dihydro-drospirenone-3-sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1CC[C@]2(C)C3CC[C@@]4(C)C(C3[C@H]3C[C@H]3C2C1)[C@@H]1C[C@@H]1C41CCC(=O)O1	4008.0	Standard non polar	33892256
4,5-Dihydro-drospirenone-3-sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1CC[C@]2(C)C3CC[C@@]4(C)C(C3[C@H]3C[C@H]3C2C1)[C@@H]1C[C@@H]1C41CCC(=O)O1	4335.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4,5-Dihydro-drospirenone-3-sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0cdj-0039200000-621e05258d19f492d39d	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,5-Dihydro-drospirenone-3-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 - 4,5-Dihydro-drospirenone-3-sulfate 10V, Positive-QTOF	splash10-000i-1007900000-6856048d0c9d173a1f91	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-drospirenone-3-sulfate 20V, Positive-QTOF	splash10-0h6r-0039100000-cbad5ebfff23c24d2d29	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-drospirenone-3-sulfate 40V, Positive-QTOF	splash10-0006-2190000000-70973bb507f87249d9d1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-drospirenone-3-sulfate 10V, Negative-QTOF	splash10-001i-1002900000-e95169f4809e9a97882d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-drospirenone-3-sulfate 20V, Negative-QTOF	splash10-001i-2007900000-b41f8677923743b00108	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-drospirenone-3-sulfate 40V, Negative-QTOF	splash10-001l-9001000000-f975c52679d9f108c58d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-drospirenone-3-sulfate 10V, Negative-QTOF	splash10-001i-0000900000-bd768395a4b8c02c5c8f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-drospirenone-3-sulfate 20V, Negative-QTOF	splash10-001i-0000900000-bd768395a4b8c02c5c8f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-drospirenone-3-sulfate 40V, Negative-QTOF	splash10-001i-4002900000-d6a5f35285014dac3b69	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-drospirenone-3-sulfate 10V, Positive-QTOF	splash10-000i-0000900000-df5dcb19f91d486572c0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-drospirenone-3-sulfate 20V, Positive-QTOF	splash10-052k-0095700000-acde700425b11821dcb8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-drospirenone-3-sulfate 40V, Positive-QTOF	splash10-052b-2091200000-59aad6af2ce1ed362e11	2021-09-22	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

131770037

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

Not Available

Showing metabocard for 4,5-Dihydro-drospirenone-3-sulfate (HMDB0061126)

MOL for HMDB0061126 (4,5-Dihydro-drospirenone-3-sulfate)

3D MOL for HMDB0061126 (4,5-Dihydro-drospirenone-3-sulfate)

3D SDF for HMDB0061126 (4,5-Dihydro-drospirenone-3-sulfate)

3D-SDF for HMDB0061126 (4,5-Dihydro-drospirenone-3-sulfate)

PDB for HMDB0061126 (4,5-Dihydro-drospirenone-3-sulfate)

3D PDB for HMDB0061126 (4,5-Dihydro-drospirenone-3-sulfate)

SMILES for HMDB0061126 (4,5-Dihydro-drospirenone-3-sulfate)

INCHI for HMDB0061126 (4,5-Dihydro-drospirenone-3-sulfate)

Structure for HMDB0061126 (4,5-Dihydro-drospirenone-3-sulfate)

3D Structure for HMDB0061126 (4,5-Dihydro-drospirenone-3-sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra