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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:20:53 UTC

Update Date

2021-09-26 23:17:16 UTC

HMDB ID

HMDB0259613

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Levonorgestrel butyrate

Description

Levonorgestrel butyrate belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. Based on a literature review a significant number of articles have been published on Levonorgestrel butyrate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Levonorgestrel butyrate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Levonorgestrel butyrate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309122100212D          

 28 31  0  0  0  0            999 V2000
    5.9746    4.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0341    3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3513    3.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4108    2.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1532    1.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280    1.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    2.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4118    1.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  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
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 24  1  0  0  0  0
 18 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  3  0  0  0  0
M  END

HMDB0259613
     RDKit          3D
Levonorgestrel butyrate
 62 65  0  0  0  0  0  0  0  0999 V2000
    3.1201    1.1165   -2.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    0.7694   -1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612    0.3337    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625   -0.5532    0.8257 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164   -0.1160    1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414    1.0464    0.9809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283   -1.0085    1.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9137   -1.5851    0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6755   -0.4750    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615    1.5492    0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2253    1.9586    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103    1.1009   -0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559    0.8676   -0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2636    2.1885   -0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3954    2.3717   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027    1.1921   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6120    1.2895   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3890    0.0594   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6137    0.1299   -0.4553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7924   -1.2871   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3935   -1.1945    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6530   -0.1406   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2325    0.0543    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -1.2264    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0818   -0.9144    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130   -0.2096   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537   -1.0139   -1.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757   -2.2018   -1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614    1.4149   -3.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4044   -1.8028    2.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5215   -0.4028    2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3143   -2.1442    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5697   -2.3380    1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6787   -0.8452    0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1635   -0.2135   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7216    0.4285    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648    2.3823    0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084    1.2529    2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170    1.7346    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579    3.0481    0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531    1.4609   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553    0.2714   -1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096    2.2428   -2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621    3.0327   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0027    2.5125    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9370    3.2934   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0563    2.2631   -0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7616   -1.8204   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4197   -1.8785    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062   -2.1766    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4274   -1.0653    1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6238   -0.4233   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    0.6126    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773   -1.6784    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053   -1.9804   -0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158   -1.8268    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -0.2525    1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578   -1.3681   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977   -0.3351   -2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908   -2.0140   -2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -3.1175   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019   -2.3690   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  3 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  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 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
 26  3  1  0
 26 12  1  0
 23 13  1  0
 22 16  1  0
  1 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 27 58  1  0
 27 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
M  END

  Mrv1652309122100212D          

 28 31  0  0  0  0            999 V2000
    5.9746    4.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0341    3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3513    3.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4108    2.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1532    1.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280    1.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    2.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4118    1.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  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
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 24  1  0  0  0  0
 18 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259613

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(=O)OC1(CCC2C3CCC4=CC(=O)CCC4C3CCC12CC)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O3/c1-4-7-23(27)28-25(6-3)15-13-22-21-10-8-17-16-18(26)9-11-19(17)20(21)12-14-24(22,25)5-2/h3,16,19-22H,4-5,7-15H2,1-2H3

> <INCHI_KEY>
GPKLGCALNRZIDS-UHFFFAOYSA-N

> <FORMULA>
C25H34O3

> <MOLECULAR_WEIGHT>
382.544

> <EXACT_MASS>
382.250794955

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
44.89720090168448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15-ethyl-14-ethynyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl butanoate

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
5.248026524666667

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.27816706617838

> <JCHEM_PKA_STRONGEST_BASIC>
-4.726233342901756

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
110.40489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-ethyl-14-ethynyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259613
     RDKit          3D
Levonorgestrel butyrate
 62 65  0  0  0  0  0  0  0  0999 V2000
    3.1201    1.1165   -2.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    0.7694   -1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612    0.3337    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625   -0.5532    0.8257 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164   -0.1160    1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414    1.0464    0.9809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283   -1.0085    1.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9137   -1.5851    0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6755   -0.4750    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615    1.5492    0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2253    1.9586    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103    1.1009   -0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559    0.8676   -0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2636    2.1885   -0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3954    2.3717   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027    1.1921   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6120    1.2895   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3890    0.0594   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6137    0.1299   -0.4553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7924   -1.2871   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3935   -1.1945    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6530   -0.1406   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2325    0.0543    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -1.2264    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0818   -0.9144    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130   -0.2096   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537   -1.0139   -1.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757   -2.2018   -1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614    1.4149   -3.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4044   -1.8028    2.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5215   -0.4028    2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3143   -2.1442    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5697   -2.3380    1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6787   -0.8452    0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1635   -0.2135   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7216    0.4285    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648    2.3823    0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084    1.2529    2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170    1.7346    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579    3.0481    0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531    1.4609   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553    0.2714   -1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096    2.2428   -2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621    3.0327   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0027    2.5125    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9370    3.2934   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0563    2.2631   -0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7616   -1.8204   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4197   -1.8785    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062   -2.1766    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4274   -1.0653    1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6238   -0.4233   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    0.6126    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773   -1.6784    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053   -1.9804   -0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158   -1.8268    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -0.2525    1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578   -1.3681   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977   -0.3351   -2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908   -2.0140   -2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -3.1175   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019   -2.3690   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  3 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  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 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
 26  3  1  0
 26 12  1  0
 23 13  1  0
 22 16  1  0
  1 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 27 58  1  0
 27 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      11.153   8.141   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.264   6.605   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.989   5.740   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.100   4.204   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.486   3.533   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       8.826   3.340   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.205   4.515   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.453   2.075   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.969   2.346   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   11   27                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10    7   12   25                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   14   18                                                  
CONECT   25   11   26                                                       
CONECT   26   25                                                            
CONECT   27    7   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0259613
HETATM    1  C1  UNL     1       3.120   1.116  -2.168  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.605   0.769  -1.141  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.961   0.334   0.115  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.762  -0.553   0.826  1.00  0.00           O  
HETATM    5  C4  UNL     1       4.016  -0.116   1.233  1.00  0.00           C  
HETATM    6  O2  UNL     1       4.441   1.046   0.981  1.00  0.00           O  
HETATM    7  C5  UNL     1       4.928  -1.008   1.996  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.914  -1.585   0.969  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.675  -0.475   0.311  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.662   1.549   0.935  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.225   1.959   0.577  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.110   1.101  -0.595  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.556   0.868  -0.831  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.264   2.189  -0.995  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.395   2.372  -0.010  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.303   1.192  -0.107  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.612   1.290  -0.117  1.00  0.00           C  
HETATM   18  C16 UNL     1      -6.389   0.059  -0.216  1.00  0.00           C  
HETATM   19  O3  UNL     1      -7.614   0.130  -0.455  1.00  0.00           O  
HETATM   20  C17 UNL     1      -5.792  -1.287  -0.045  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.393  -1.195   0.552  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.653  -0.141  -0.197  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.233   0.054   0.257  1.00  0.00           C  
HETATM   24  C21 UNL     1      -1.502  -1.226   0.516  1.00  0.00           C  
HETATM   25  C22 UNL     1      -0.082  -0.914   0.877  1.00  0.00           C  
HETATM   26  C23 UNL     1       0.613  -0.210  -0.253  1.00  0.00           C  
HETATM   27  C24 UNL     1       0.654  -1.014  -1.516  1.00  0.00           C  
HETATM   28  C25 UNL     1       1.576  -2.202  -1.430  1.00  0.00           C  
HETATM   29  H1  UNL     1       3.561   1.415  -3.084  1.00  0.00           H  
HETATM   30  H2  UNL     1       4.404  -1.803   2.534  1.00  0.00           H  
HETATM   31  H3  UNL     1       5.521  -0.403   2.712  1.00  0.00           H  
HETATM   32  H4  UNL     1       5.314  -2.144   0.213  1.00  0.00           H  
HETATM   33  H5  UNL     1       6.570  -2.338   1.452  1.00  0.00           H  
HETATM   34  H6  UNL     1       7.679  -0.845   0.026  1.00  0.00           H  
HETATM   35  H7  UNL     1       6.163  -0.214  -0.661  1.00  0.00           H  
HETATM   36  H8  UNL     1       6.722   0.429   0.945  1.00  0.00           H  
HETATM   37  H9  UNL     1       2.365   2.382   0.788  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.708   1.253   2.018  1.00  0.00           H  
HETATM   39  H11 UNL     1      -0.417   1.735   1.442  1.00  0.00           H  
HETATM   40  H12 UNL     1       0.158   3.048   0.384  1.00  0.00           H  
HETATM   41  H13 UNL     1       0.353   1.461  -1.519  1.00  0.00           H  
HETATM   42  H14 UNL     1      -1.655   0.271  -1.762  1.00  0.00           H  
HETATM   43  H15 UNL     1      -2.710   2.243  -2.006  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.562   3.033  -0.868  1.00  0.00           H  
HETATM   45  H17 UNL     1      -3.003   2.513   1.004  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.937   3.293  -0.301  1.00  0.00           H  
HETATM   47  H19 UNL     1      -6.056   2.263  -0.052  1.00  0.00           H  
HETATM   48  H20 UNL     1      -5.762  -1.820  -1.028  1.00  0.00           H  
HETATM   49  H21 UNL     1      -6.420  -1.878   0.629  1.00  0.00           H  
HETATM   50  H22 UNL     1      -3.906  -2.177   0.306  1.00  0.00           H  
HETATM   51  H23 UNL     1      -4.427  -1.065   1.635  1.00  0.00           H  
HETATM   52  H24 UNL     1      -3.624  -0.423  -1.265  1.00  0.00           H  
HETATM   53  H25 UNL     1      -2.278   0.613   1.222  1.00  0.00           H  
HETATM   54  H26 UNL     1      -1.977  -1.678   1.436  1.00  0.00           H  
HETATM   55  H27 UNL     1      -1.605  -1.980  -0.269  1.00  0.00           H  
HETATM   56  H28 UNL     1       0.516  -1.827   1.101  1.00  0.00           H  
HETATM   57  H29 UNL     1      -0.077  -0.252   1.761  1.00  0.00           H  
HETATM   58  H30 UNL     1      -0.358  -1.368  -1.774  1.00  0.00           H  
HETATM   59  H31 UNL     1       0.998  -0.335  -2.329  1.00  0.00           H  
HETATM   60  H32 UNL     1       2.491  -2.014  -2.067  1.00  0.00           H  
HETATM   61  H33 UNL     1       1.094  -3.117  -1.831  1.00  0.00           H  
HETATM   62  H34 UNL     1       1.902  -2.369  -0.396  1.00  0.00           H  
CONECT    1    2    2    2   29
CONECT    2    3
CONECT    3    4   10   26
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   34   35   36
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   13   26   41
CONECT   13   14   23   42
CONECT   14   15   43   44
CONECT   15   16   45   46
CONECT   16   17   17   22
CONECT   17   18   47
CONECT   18   19   19   20
CONECT   20   21   48   49
CONECT   21   22   50   51
CONECT   22   23   52
CONECT   23   24   53
CONECT   24   25   54   55
CONECT   25   26   56   57
CONECT   26   27
CONECT   27   28   58   59
CONECT   28   60   61   62
END

HMDB0259613
     RDKit          3D
Levonorgestrel butyrate
 62 65  0  0  0  0  0  0  0  0999 V2000
    3.1201    1.1165   -2.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    0.7694   -1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612    0.3337    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625   -0.5532    0.8257 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164   -0.1160    1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414    1.0464    0.9809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283   -1.0085    1.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9137   -1.5851    0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6755   -0.4750    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615    1.5492    0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2253    1.9586    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103    1.1009   -0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559    0.8676   -0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2636    2.1885   -0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3954    2.3717   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027    1.1921   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6120    1.2895   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3890    0.0594   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5757   -2.2018   -1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614    1.4149   -3.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5215   -0.4028    2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3143   -2.1442    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5697   -2.3380    1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6787   -0.8452    0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1635   -0.2135   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7216    0.4285    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648    2.3823    0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084    1.2529    2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170    1.7346    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579    3.0481    0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531    1.4609   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553    0.2714   -1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096    2.2428   -2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621    3.0327   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0027    2.5125    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9370    3.2934   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4197   -1.8785    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062   -2.1766    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4274   -1.0653    1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6238   -0.4233   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    0.6126    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773   -1.6784    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053   -1.9804   -0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158   -1.8268    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9019   -2.3690   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
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 28 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Levonorgestrel butyric acid	Generator
15-Ethyl-14-ethynyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-6-en-14-yl butanoic acid	HMDB

Chemical Formula

C₂₅H₃₄O₃

Average Molecular Weight

382.544

Monoisotopic Molecular Weight

382.250794955

IUPAC Name

15-ethyl-14-ethynyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl butanoate

Traditional Name

15-ethyl-14-ethynyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl butanoate

CAS Registry Number

Not Available

SMILES

CCCC(=O)OC1(CCC2C3CCC4=CC(=O)CCC4C3CCC12CC)C#C

InChI Identifier

InChI=1S/C25H34O3/c1-4-7-23(27)28-25(6-3)15-13-22-21-10-8-17-16-18(26)9-11-19(17)20(21)12-14-24(22,25)5-2/h3,16,19-22H,4-5,7-15H2,1-2H3

InChI Key

GPKLGCALNRZIDS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
Estrogen-skeleton
Oxosteroid
Estrane-skeleton
3-oxosteroid
3-oxo-delta-4-steroid
Delta-4-steroid
Cyclohexenone
Ynone
Cyclic ketone
Ketone
Carboxylic acid ester
Acetylide
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	4.69	ALOGPS
logP	5.25	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	19.28	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	110.4 m³·mol⁻¹	ChemAxon
Polarizability	44.9 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]-	223.985	30932474
DeepCCS	[M+Na]+	199.212	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Levonorgestrel butyrate	CCCC(=O)OC1(CCC2C3CCC4=CC(=O)CCC4C3CCC12CC)C#C	3939.0	Standard polar	33892256
Levonorgestrel butyrate	CCCC(=O)OC1(CCC2C3CCC4=CC(=O)CCC4C3CCC12CC)C#C	2988.1	Standard non polar	33892256
Levonorgestrel butyrate	CCCC(=O)OC1(CCC2C3CCC4=CC(=O)CCC4C3CCC12CC)C#C	2970.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Levonorgestrel butyrate,1TMS,isomer #1	C#CC1(OC(=O)CCC)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC21CC	3033.1	Semi standard non polar	33892256
Levonorgestrel butyrate,1TMS,isomer #1	C#CC1(OC(=O)CCC)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC21CC	3097.1	Standard non polar	33892256
Levonorgestrel butyrate,1TMS,isomer #1	C#CC1(OC(=O)CCC)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC21CC	3717.2	Standard polar	33892256
Levonorgestrel butyrate,1TBDMS,isomer #1	C#CC1(OC(=O)CCC)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC21CC	3283.5	Semi standard non polar	33892256
Levonorgestrel butyrate,1TBDMS,isomer #1	C#CC1(OC(=O)CCC)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC21CC	3315.4	Standard non polar	33892256
Levonorgestrel butyrate,1TBDMS,isomer #1	C#CC1(OC(=O)CCC)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC21CC	3829.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Levonorgestrel butyrate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6x-2194000000-7a54e30fdeee3f12a104	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Levonorgestrel butyrate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

14103139

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Levonorgestrel butanoate

METLIN ID

Not Available

PubChem Compound

23354893

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Levonorgestrel butyrate (HMDB0259613)

MOL for HMDB0259613 (Levonorgestrel butyrate)

3D MOL for HMDB0259613 (Levonorgestrel butyrate)

3D SDF for HMDB0259613 (Levonorgestrel butyrate)

3D-SDF for HMDB0259613 (Levonorgestrel butyrate)

PDB for HMDB0259613 (Levonorgestrel butyrate)

3D PDB for HMDB0259613 (Levonorgestrel butyrate)

SMILES for HMDB0259613 (Levonorgestrel butyrate)

INCHI for HMDB0259613 (Levonorgestrel butyrate)

Structure for HMDB0259613 (Levonorgestrel butyrate)

3D Structure for HMDB0259613 (Levonorgestrel butyrate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra