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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:18:15 UTC

Update Date

2021-09-26 22:58:15 UTC

HMDB ID

HMDB0248134

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Algestone

Description

14-acetyl-13,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. Based on a literature review very few articles have been published on 14-acetyl-13,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Algestone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Algestone 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

HMDB0248134
     RDKit          3D
Algestone
 55 58  0  0  0  0  0  0  0  0999 V2000
   -5.2502    0.7735    1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355    0.9919    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076    2.1565    0.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578   -0.1621   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437   -1.3410    0.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900   -0.0279   -1.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386   -1.2559   -2.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313    0.5823   -1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    0.8464   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367    0.7912   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281    1.7665   -1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940    1.6631   -1.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964    0.8596   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9202    1.4266    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426    0.6935    1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2138    1.2713    2.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490   -0.7787    1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8826   -1.0354    0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   -0.5238   -0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   -1.3720   -1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0049   -0.5765   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368   -1.4822    0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302   -1.5385    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7344   -0.2009    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5753   -0.0028    1.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2103    1.2684    2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0825    1.2912    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4649   -0.2938    1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6414   -1.5930    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839    0.6378   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8204   -1.8034   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284    1.5634   -2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9649   -0.0643   -2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3314    1.8931   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648    1.1917    0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167    1.6600   -2.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590    2.7899   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916    1.1891   -2.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086    2.6843   -1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2400    2.4410   -0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252   -1.2451    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5507   -1.1749    2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -0.3820    1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056   -2.0847    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4296   -0.7512   -2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.8705   -1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592   -2.1807   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469   -0.9940   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7541   -2.5111    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4302   -1.1306    1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693   -1.7869   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929   -2.3538    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3978    0.5521    2.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344    0.5239    2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240   -0.9909    2.4005 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
  4  6  1  0
  6  7  1  0
  6  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  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24  4  1  0
 24  9  1  0
 21 10  1  0
 19 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
M  END


  Mrv1652309112103182D          

 25 28  0  0  0  0            999 V2000
    5.8799    1.8877    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
    6.1315    0.4811    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
    1.8069    1.3336    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
    5.7927   -0.1062    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  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
 11 12  1  0  0  0  0
  7 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
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 23  1  0  0  0  0
  5 24  1  0  0  0  0
  4 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248134

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1(O)C(O)CC2C3CCC4=CC(=O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3

> <INCHI_KEY>
CXDWHYOBSJTRJU-UHFFFAOYSA-N

> <FORMULA>
C21H30O4

> <MOLECULAR_WEIGHT>
346.467

> <EXACT_MASS>
346.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.87195290564197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-acetyl-13,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.3262756706666665

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.592649404824428

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.845391440800997

> <JCHEM_PKA_STRONGEST_BASIC>
-3.321872649634831

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
95.46679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-acetyl-13,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248134
     RDKit          3D
Algestone
 55 58  0  0  0  0  0  0  0  0999 V2000
   -5.2502    0.7735    1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355    0.9919    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076    2.1565    0.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578   -0.1621   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437   -1.3410    0.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900   -0.0279   -1.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386   -1.2559   -2.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313    0.5823   -1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    0.8464   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367    0.7912   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281    1.7665   -1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940    1.6631   -1.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964    0.8596   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9202    1.4266    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426    0.6935    1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2138    1.2713    2.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490   -0.7787    1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8826   -1.0354    0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   -0.5238   -0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   -1.3720   -1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0049   -0.5765   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368   -1.4822    0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302   -1.5385    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7344   -0.2009    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5753   -0.0028    1.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2103    1.2684    2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0825    1.2912    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4649   -0.2938    1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6414   -1.5930    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839    0.6378   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8204   -1.8034   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284    1.5634   -2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9649   -0.0643   -2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3314    1.8931   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648    1.1917    0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167    1.6600   -2.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590    2.7899   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916    1.1891   -2.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086    2.6843   -1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2400    2.4410   -0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252   -1.2451    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5507   -1.1749    2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -0.3820    1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056   -2.0847    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4296   -0.7512   -2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.8705   -1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592   -2.1807   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469   -0.9940   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7541   -2.5111    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4302   -1.1306    1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693   -1.7869   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929   -2.3538    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3978    0.5521    2.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344    0.5239    2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240   -0.9909    2.4005 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
  4  6  1  0
  6  7  1  0
  6  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  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24  4  1  0
 24  9  1  0
 21 10  1  0
 19 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      10.976   3.524   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.453   2.075   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      11.445   0.898   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.813  -0.198   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.826   3.340   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8   25                                             
CONECT    5    4    6   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    4    9   23                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11    7   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   11   15   22                                             
CONECT   22   21                                                            
CONECT   23    8                                                            
CONECT   24    5                                                            
CONECT   25    4                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0248134
HETATM    1  C1  UNL     1      -5.250   0.774   1.057  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.936   0.992   0.383  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.608   2.157   0.258  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.158  -0.162  -0.066  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.844  -1.341   0.237  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.990  -0.028  -1.582  1.00  0.00           C  
HETATM    7  O3  UNL     1      -3.139  -1.256  -2.212  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.631   0.582  -1.806  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.071   0.846  -0.424  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.437   0.791  -0.412  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.928   1.766  -1.460  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.394   1.663  -1.724  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.996   0.860  -0.617  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.920   1.427   0.105  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.543   0.694   1.197  1.00  0.00           C  
HETATM   16  O4  UNL     1       5.214   1.271   2.069  1.00  0.00           O  
HETATM   17  C13 UNL     1       4.349  -0.779   1.238  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.883  -1.035   0.952  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.490  -0.524  -0.430  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.156  -1.372  -1.513  1.00  0.00           C  
HETATM   21  C17 UNL     1       1.005  -0.576  -0.567  1.00  0.00           C  
HETATM   22  C18 UNL     1       0.337  -1.482   0.441  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.130  -1.538   0.061  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.734  -0.201   0.401  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.575  -0.003   1.880  1.00  0.00           C  
HETATM   26  H1  UNL     1      -5.210   1.268   2.054  1.00  0.00           H  
HETATM   27  H2  UNL     1      -6.082   1.291   0.510  1.00  0.00           H  
HETATM   28  H3  UNL     1      -5.465  -0.294   1.215  1.00  0.00           H  
HETATM   29  H4  UNL     1      -3.641  -1.593   1.185  1.00  0.00           H  
HETATM   30  H5  UNL     1      -3.784   0.638  -2.009  1.00  0.00           H  
HETATM   31  H6  UNL     1      -3.820  -1.803  -1.712  1.00  0.00           H  
HETATM   32  H7  UNL     1      -1.728   1.563  -2.331  1.00  0.00           H  
HETATM   33  H8  UNL     1      -0.965  -0.064  -2.411  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.331   1.893  -0.126  1.00  0.00           H  
HETATM   35  H10 UNL     1       0.765   1.192   0.570  1.00  0.00           H  
HETATM   36  H11 UNL     1       0.317   1.660  -2.390  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.659   2.790  -1.068  1.00  0.00           H  
HETATM   38  H13 UNL     1       2.592   1.189  -2.707  1.00  0.00           H  
HETATM   39  H14 UNL     1       2.809   2.684  -1.774  1.00  0.00           H  
HETATM   40  H15 UNL     1       4.240   2.441  -0.089  1.00  0.00           H  
HETATM   41  H16 UNL     1       5.025  -1.245   0.522  1.00  0.00           H  
HETATM   42  H17 UNL     1       4.551  -1.175   2.245  1.00  0.00           H  
HETATM   43  H18 UNL     1       2.318  -0.382   1.673  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.606  -2.085   1.063  1.00  0.00           H  
HETATM   45  H20 UNL     1       3.430  -0.751  -2.392  1.00  0.00           H  
HETATM   46  H21 UNL     1       4.061  -1.870  -1.163  1.00  0.00           H  
HETATM   47  H22 UNL     1       2.459  -2.181  -1.855  1.00  0.00           H  
HETATM   48  H23 UNL     1       0.747  -0.994  -1.576  1.00  0.00           H  
HETATM   49  H24 UNL     1       0.754  -2.511   0.290  1.00  0.00           H  
HETATM   50  H25 UNL     1       0.430  -1.131   1.478  1.00  0.00           H  
HETATM   51  H26 UNL     1      -1.169  -1.787  -1.005  1.00  0.00           H  
HETATM   52  H27 UNL     1      -1.593  -2.354   0.662  1.00  0.00           H  
HETATM   53  H28 UNL     1      -2.398   0.552   2.349  1.00  0.00           H  
HETATM   54  H29 UNL     1      -0.634   0.524   2.154  1.00  0.00           H  
HETATM   55  H30 UNL     1      -1.524  -0.991   2.401  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3    4
CONECT    4    5    6   24
CONECT    5   29
CONECT    6    7    8   30
CONECT    7   31
CONECT    8    9   32   33
CONECT    9   10   24   34
CONECT   10   11   21   35
CONECT   11   12   36   37
CONECT   12   13   38   39
CONECT   13   14   14   19
CONECT   14   15   40
CONECT   15   16   16   17
CONECT   17   18   41   42
CONECT   18   19   43   44
CONECT   19   20   21
CONECT   20   45   46   47
CONECT   21   22   48
CONECT   22   23   49   50
CONECT   23   24   51   52
CONECT   24   25
CONECT   25   53   54   55
END

HMDB0248134
     RDKit          3D
Algestone
 55 58  0  0  0  0  0  0  0  0999 V2000
   -5.2502    0.7735    1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355    0.9919    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076    2.1565    0.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578   -0.1621   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437   -1.3410    0.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900   -0.0279   -1.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386   -1.2559   -2.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313    0.5823   -1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    0.8464   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367    0.7912   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281    1.7665   -1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940    1.6631   -1.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964    0.8596   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9202    1.4266    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426    0.6935    1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2138    1.2713    2.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490   -0.7787    1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8826   -1.0354    0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   -0.5238   -0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   -1.3720   -1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0049   -0.5765   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368   -1.4822    0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302   -1.5385    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7344   -0.2009    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5753   -0.0028    1.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2103    1.2684    2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0825    1.2912    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4649   -0.2938    1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6414   -1.5930    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839    0.6378   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8204   -1.8034   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284    1.5634   -2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9649   -0.0643   -2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3314    1.8931   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648    1.1917    0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167    1.6600   -2.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590    2.7899   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916    1.1891   -2.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086    2.6843   -1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2400    2.4410   -0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252   -1.2451    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5507   -1.1749    2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -0.3820    1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056   -2.0847    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4296   -0.7512   -2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.8705   -1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592   -2.1807   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469   -0.9940   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7541   -2.5111    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4302   -1.1306    1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693   -1.7869   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929   -2.3538    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3978    0.5521    2.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344    0.5239    2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240   -0.9909    2.4005 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
  4  6  1  0
  6  7  1  0
  6  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  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24  4  1  0
 24  9  1  0
 21 10  1  0
 19 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₃₀O₄

Average Molecular Weight

346.467

Monoisotopic Molecular Weight

346.214409446

IUPAC Name

14-acetyl-13,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

Traditional Name

14-acetyl-13,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

CAS Registry Number

Not Available

SMILES

CC(=O)C1(O)C(O)CC2C3CCC4=CC(=O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3

InChI Key

CXDWHYOBSJTRJU-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
20-oxosteroid
3-oxo-delta-4-steroid
3-oxosteroid
17-hydroxysteroid
16-hydroxysteroid
Oxosteroid
Hydroxysteroid
Delta-4-steroid
Cyclohexenone
Cyclic alcohol
Tertiary alcohol
Alpha-hydroxy ketone
Ketone
Secondary alcohol
Cyclic ketone
1,2-diol
Organic oxygen compound
Carbonyl group
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
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)

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	2.39	ALOGPS
logP	2.33	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.85	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	95.47 m³·mol⁻¹	ChemAxon
Polarizability	38.87 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]-	212.688	30932474
DeepCCS	[M+Na]+	187.916	30932474
AllCCS	[M+H]+	186.2	32859911
AllCCS	[M+H-H2O]+	183.4	32859911
AllCCS	[M+NH4]+	188.7	32859911
AllCCS	[M+Na]+	189.4	32859911
AllCCS	[M-H]-	190.8	32859911
AllCCS	[M+Na-2H]-	191.2	32859911
AllCCS	[M+HCOO]-	191.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Algestone	CC(=O)C1(O)C(O)CC2C3CCC4=CC(=O)CCC4(C)C3CCC12C	3993.7	Standard polar	33892256
Algestone	CC(=O)C1(O)C(O)CC2C3CCC4=CC(=O)CCC4(C)C3CCC12C	2712.3	Standard non polar	33892256
Algestone	CC(=O)C1(O)C(O)CC2C3CCC4=CC(=O)CCC4(C)C3CCC12C	3089.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Algestone,3TMS,isomer #1	CC(=O)C1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC21C	3150.0	Semi standard non polar	33892256
Algestone,3TMS,isomer #1	CC(=O)C1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC21C	3049.3	Standard non polar	33892256
Algestone,3TMS,isomer #1	CC(=O)C1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC21C	3299.5	Standard polar	33892256
Algestone,3TMS,isomer #2	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C3CCC4=CC(=O)CCC4(C)C3CCC21C	3183.5	Semi standard non polar	33892256
Algestone,3TMS,isomer #2	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C3CCC4=CC(=O)CCC4(C)C3CCC21C	3000.3	Standard non polar	33892256
Algestone,3TMS,isomer #2	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C3CCC4=CC(=O)CCC4(C)C3CCC21C	3377.2	Standard polar	33892256
Algestone,3TMS,isomer #3	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)C(O)CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC21C	3076.0	Semi standard non polar	33892256
Algestone,3TMS,isomer #3	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)C(O)CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC21C	3119.9	Standard non polar	33892256
Algestone,3TMS,isomer #3	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)C(O)CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC21C	3456.4	Standard polar	33892256
Algestone,3TMS,isomer #4	C=C(O[Si](C)(C)C)C1(O)C(O[Si](C)(C)C)CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC21C	3022.6	Semi standard non polar	33892256
Algestone,3TMS,isomer #4	C=C(O[Si](C)(C)C)C1(O)C(O[Si](C)(C)C)CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC21C	3011.1	Standard non polar	33892256
Algestone,3TMS,isomer #4	C=C(O[Si](C)(C)C)C1(O)C(O[Si](C)(C)C)CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC21C	3489.4	Standard polar	33892256
Algestone,4TMS,isomer #1	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC21C	3080.5	Semi standard non polar	33892256
Algestone,4TMS,isomer #1	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC21C	3081.4	Standard non polar	33892256
Algestone,4TMS,isomer #1	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC21C	3337.0	Standard polar	33892256
Algestone,3TBDMS,isomer #1	CC(=O)C1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC21C	3829.2	Semi standard non polar	33892256
Algestone,3TBDMS,isomer #1	CC(=O)C1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC21C	3737.1	Standard non polar	33892256
Algestone,3TBDMS,isomer #1	CC(=O)C1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC21C	3557.8	Standard polar	33892256
Algestone,3TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(=O)CCC4(C)C3CCC21C	3894.9	Semi standard non polar	33892256
Algestone,3TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(=O)CCC4(C)C3CCC21C	3713.1	Standard non polar	33892256
Algestone,3TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(=O)CCC4(C)C3CCC21C	3625.3	Standard polar	33892256
Algestone,3TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C(O)CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC21C	3777.3	Semi standard non polar	33892256
Algestone,3TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C(O)CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC21C	3765.8	Standard non polar	33892256
Algestone,3TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C(O)CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC21C	3697.9	Standard polar	33892256
Algestone,3TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)C1(O)C(O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC21C	3731.7	Semi standard non polar	33892256
Algestone,3TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)C1(O)C(O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC21C	3680.6	Standard non polar	33892256
Algestone,3TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)C1(O)C(O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC21C	3754.1	Standard polar	33892256
Algestone,4TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC21C	3968.0	Semi standard non polar	33892256
Algestone,4TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC21C	3883.7	Standard non polar	33892256
Algestone,4TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC21C	3611.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Algestone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-5297000000-2494447314d8483efb47	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Algestone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Algestone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Algestone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Algestone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Algestone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Algestone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Algestone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Algestone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Algestone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Algestone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Algestone GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Algestone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Algestone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Algestone GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Algestone GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Algestone GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Algestone GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Algestone GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Algestone GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Algestone GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Algestone GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-03	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 - Algestone 10V, Positive-QTOF	splash10-002b-0009000000-4a7e1f753a7a1127ee8f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Algestone 20V, Positive-QTOF	splash10-01rw-1295000000-47b51fe81e489ee7577c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Algestone 40V, Positive-QTOF	splash10-0006-9480000000-a8bce33e5fbddb2410f3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Algestone 10V, Negative-QTOF	splash10-0002-0009000000-ee223806995a3fe7d89f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Algestone 20V, Negative-QTOF	splash10-000i-0092000000-deba0edcce0df9af55e4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Algestone 40V, Negative-QTOF	splash10-000i-0092000000-69b34c2400ad0435289e	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

545025

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

627480

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 Algestone (HMDB0248134)

MOL for HMDB0248134 (Algestone)

3D MOL for HMDB0248134 (Algestone)

3D SDF for HMDB0248134 (Algestone)

3D-SDF for HMDB0248134 (Algestone)

PDB for HMDB0248134 (Algestone)

3D PDB for HMDB0248134 (Algestone)

SMILES for HMDB0248134 (Algestone)

INCHI for HMDB0248134 (Algestone)

Structure for HMDB0248134 (Algestone)

3D Structure for HMDB0248134 (Algestone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra