Jump To Section:

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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:28:41 UTC

Update Date

2021-09-26 22:58:26 UTC

HMDB ID

HMDB0248250

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Alfadolone

Description

Alfadolone belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. Based on a literature review a small amount of articles have been published on Alfadolone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Alfadolone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Alfadolone 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

HMDB0248250
     RDKit          3D
Alfadolone
 57 60  0  0  0  0  0  0  0  0999 V2000
    2.0971   -1.8515   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0746   -0.3576    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153   -0.1887    1.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225   -0.8652    1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   -1.7855    2.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959   -0.2801    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343   -0.3489   -1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265    0.2875   -2.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9992    0.8831   -1.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8913   -0.1817   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1541    0.5099   -0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3415    0.7693    0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800    1.6852    1.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2222   -0.6086    1.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808   -0.9925    1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620   -0.8981    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9054   -2.3380   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837    0.4024   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643    0.5040   -1.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113    0.9773   -1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    0.2285    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    1.0445    1.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    1.2944    2.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2268    1.6472    1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    1.3153    0.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262   -2.4112    0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -2.0528   -1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0838   -2.2346    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348    0.9047    1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8055   -0.5632    2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375    0.7931    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856   -1.4201   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0066   -0.4731   -2.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653    1.0649   -2.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912    1.2001   -2.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925    1.7740   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500   -0.8666   -1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2803    1.5031   -1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0591   -0.0752   -0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3744    1.1210    0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314    2.5514    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9140   -1.2943    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4708   -0.4590    2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060   -2.0313    1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365   -0.3559    2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -2.7530   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8967   -2.3371   -1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7566   -2.9608   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220    1.3889   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610    1.2251   -2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5230   -0.4613   -2.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147    2.0619   -0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333    0.7589   -1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658   -0.6097    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650    1.3099    2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0879    2.7369    1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0385    2.1131   -0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 18  2  1  0
 21  2  1  0
 16  6  1  0
 16 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 17 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
M  END


  Mrv1533004171514332D          

 25 28  0  0  0  0            999 V2000
    3.9503   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309   -1.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4373   -2.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2545   -1.9175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1264   -2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6327   -3.4459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -1.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662   -2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -1.1154    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  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  2 25  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248250

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CC(=O)C3C(CCC4CC(O)CCC34C)C1CCC2C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,19,22-23H,3-11H2,1-2H3

> <INCHI_KEY>
XWYBFXIUISNTQG-UHFFFAOYSA-N

> <FORMULA>
C21H32O4

> <MOLECULAR_WEIGHT>
348.483

> <EXACT_MASS>
348.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
39.65026266405776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-17-one

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.2464393446666664

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.29638219625436

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.864708713462385

> <JCHEM_PKA_STRONGEST_BASIC>
-1.356961956512448

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
95.27619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alfadolone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248250
     RDKit          3D
Alfadolone
 57 60  0  0  0  0  0  0  0  0999 V2000
    2.0971   -1.8515   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0746   -0.3576    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153   -0.1887    1.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225   -0.8652    1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   -1.7855    2.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959   -0.2801    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343   -0.3489   -1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265    0.2875   -2.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9992    0.8831   -1.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8913   -0.1817   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1541    0.5099   -0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3415    0.7693    0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800    1.6852    1.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2222   -0.6086    1.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808   -0.9925    1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620   -0.8981    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9054   -2.3380   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837    0.4024   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643    0.5040   -1.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113    0.9773   -1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    0.2285    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    1.0445    1.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    1.2944    2.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2268    1.6472    1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    1.3153    0.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262   -2.4112    0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -2.0528   -1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0838   -2.2346    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348    0.9047    1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8055   -0.5632    2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375    0.7931    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856   -1.4201   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0066   -0.4731   -2.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653    1.0649   -2.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912    1.2001   -2.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925    1.7740   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500   -0.8666   -1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2803    1.5031   -1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0591   -0.0752   -0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3744    1.1210    0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314    2.5514    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9140   -1.2943    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4708   -0.4590    2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060   -2.0313    1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365   -0.3559    2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -2.7530   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8967   -2.3371   -1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7566   -2.9608   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220    1.3889   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610    1.2251   -2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5230   -0.4613   -2.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147    2.0619   -0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333    0.7589   -1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658   -0.6097    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650    1.3099    2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0879    2.7369    1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0385    2.1131   -0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 18  2  1  0
 21  2  1  0
 16  6  1  0
 16 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 17 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       7.374  -3.259   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.851  -1.811   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.858  -2.988   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.342  -2.717   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.819  -1.269   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.303  -0.998   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.811  -0.092   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.327  -0.363   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.320   0.815   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.836   0.544   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.359  -0.905   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.875  -1.176   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.091  -0.231   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.366  -1.095   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.938  -2.574   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.883  -3.790   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      15.408  -3.579   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.303  -5.217   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      14.248  -6.432   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.399  -2.624   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.070  -4.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.406  -3.802   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.890  -3.531   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.897  -4.708   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.367  -2.082   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8   25                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   25                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20   15   12   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    2   11                                                  
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0248250
HETATM    1  C1  UNL     1       2.097  -1.852  -0.018  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.075  -0.358   0.301  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.315  -0.189   1.574  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.023  -0.865   1.334  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.392  -1.786   2.015  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.796  -0.280   0.200  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.034  -0.349  -1.060  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.726   0.288  -2.189  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.999   0.883  -1.683  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.891  -0.182  -1.019  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.154   0.510  -0.647  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.341   0.769   0.808  1.00  0.00           C  
HETATM   13  O2  UNL     1      -3.480   1.685   1.353  1.00  0.00           O  
HETATM   14  C12 UNL     1      -4.222  -0.609   1.474  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.781  -0.992   1.378  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.162  -0.898   0.041  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.905  -2.338  -0.438  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.284   0.402  -0.772  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.264   0.504  -1.870  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.511   0.977  -1.108  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.414   0.228   0.230  1.00  0.00           C  
HETATM   22  C20 UNL     1       3.850   1.044   1.359  1.00  0.00           C  
HETATM   23  O3  UNL     1       3.220   1.294   2.363  1.00  0.00           O  
HETATM   24  C21 UNL     1       5.227   1.647   1.284  1.00  0.00           C  
HETATM   25  O4  UNL     1       5.878   1.315   0.110  1.00  0.00           O  
HETATM   26  H1  UNL     1       1.326  -2.411   0.509  1.00  0.00           H  
HETATM   27  H2  UNL     1       2.113  -2.053  -1.094  1.00  0.00           H  
HETATM   28  H3  UNL     1       3.084  -2.235   0.376  1.00  0.00           H  
HETATM   29  H4  UNL     1       1.035   0.905   1.644  1.00  0.00           H  
HETATM   30  H5  UNL     1       1.806  -0.563   2.470  1.00  0.00           H  
HETATM   31  H6  UNL     1      -0.937   0.793   0.443  1.00  0.00           H  
HETATM   32  H7  UNL     1       0.186  -1.420  -1.303  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.007  -0.473  -2.966  1.00  0.00           H  
HETATM   34  H9  UNL     1      -0.165   1.065  -2.713  1.00  0.00           H  
HETATM   35  H10 UNL     1      -2.591   1.200  -2.592  1.00  0.00           H  
HETATM   36  H11 UNL     1      -1.892   1.774  -1.068  1.00  0.00           H  
HETATM   37  H12 UNL     1      -3.150  -0.867  -1.884  1.00  0.00           H  
HETATM   38  H13 UNL     1      -4.280   1.503  -1.172  1.00  0.00           H  
HETATM   39  H14 UNL     1      -5.059  -0.075  -0.989  1.00  0.00           H  
HETATM   40  H15 UNL     1      -5.374   1.121   0.970  1.00  0.00           H  
HETATM   41  H16 UNL     1      -3.931   2.551   1.499  1.00  0.00           H  
HETATM   42  H17 UNL     1      -4.914  -1.294   0.961  1.00  0.00           H  
HETATM   43  H18 UNL     1      -4.471  -0.459   2.541  1.00  0.00           H  
HETATM   44  H19 UNL     1      -2.706  -2.031   1.821  1.00  0.00           H  
HETATM   45  H20 UNL     1      -2.236  -0.356   2.139  1.00  0.00           H  
HETATM   46  H21 UNL     1      -0.987  -2.753  -0.027  1.00  0.00           H  
HETATM   47  H22 UNL     1      -1.897  -2.337  -1.553  1.00  0.00           H  
HETATM   48  H23 UNL     1      -2.757  -2.961  -0.132  1.00  0.00           H  
HETATM   49  H24 UNL     1       1.022   1.389  -0.370  1.00  0.00           H  
HETATM   50  H25 UNL     1       1.961   1.225  -2.635  1.00  0.00           H  
HETATM   51  H26 UNL     1       2.523  -0.461  -2.308  1.00  0.00           H  
HETATM   52  H27 UNL     1       3.415   2.062  -0.865  1.00  0.00           H  
HETATM   53  H28 UNL     1       4.433   0.759  -1.644  1.00  0.00           H  
HETATM   54  H29 UNL     1       4.166  -0.610   0.125  1.00  0.00           H  
HETATM   55  H30 UNL     1       5.865   1.310   2.129  1.00  0.00           H  
HETATM   56  H31 UNL     1       5.088   2.737   1.419  1.00  0.00           H  
HETATM   57  H32 UNL     1       6.039   2.113  -0.453  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   18   21
CONECT    3    4   29   30
CONECT    4    5    5    6
CONECT    6    7   16   31
CONECT    7    8   18   32
CONECT    8    9   33   34
CONECT    9   10   35   36
CONECT   10   11   16   37
CONECT   11   12   38   39
CONECT   12   13   14   40
CONECT   13   41
CONECT   14   15   42   43
CONECT   15   16   44   45
CONECT   16   17
CONECT   17   46   47   48
CONECT   18   19   49
CONECT   19   20   50   51
CONECT   20   21   52   53
CONECT   21   22   54
CONECT   22   23   23   24
CONECT   24   25   55   56
CONECT   25   57
END

HMDB0248250
     RDKit          3D
Alfadolone
 57 60  0  0  0  0  0  0  0  0999 V2000
    2.0971   -1.8515   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0746   -0.3576    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153   -0.1887    1.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225   -0.8652    1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   -1.7855    2.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959   -0.2801    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343   -0.3489   -1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265    0.2875   -2.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9992    0.8831   -1.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8913   -0.1817   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1541    0.5099   -0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3415    0.7693    0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800    1.6852    1.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2222   -0.6086    1.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808   -0.9925    1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620   -0.8981    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9054   -2.3380   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837    0.4024   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643    0.5040   -1.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113    0.9773   -1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    0.2285    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    1.0445    1.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    1.2944    2.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2268    1.6472    1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    1.3153    0.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262   -2.4112    0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -2.0528   -1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0838   -2.2346    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348    0.9047    1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8055   -0.5632    2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375    0.7931    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856   -1.4201   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0066   -0.4731   -2.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653    1.0649   -2.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912    1.2001   -2.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925    1.7740   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500   -0.8666   -1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2803    1.5031   -1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0591   -0.0752   -0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3744    1.1210    0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314    2.5514    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9140   -1.2943    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4708   -0.4590    2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060   -2.0313    1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365   -0.3559    2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -2.7530   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8967   -2.3371   -1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7566   -2.9608   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220    1.3889   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610    1.2251   -2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5230   -0.4613   -2.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147    2.0619   -0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333    0.7589   -1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658   -0.6097    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650    1.3099    2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0879    2.7369    1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0385    2.1131   -0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 18  2  1  0
 21  2  1  0
 16  6  1  0
 16 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 17 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₃₂O₄

Average Molecular Weight

348.483

Monoisotopic Molecular Weight

348.23005951

IUPAC Name

5-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-17-one

Traditional Name

alfadolone

CAS Registry Number

Not Available

SMILES

CC12CC(=O)C3C(CCC4CC(O)CCC34C)C1CCC2C(=O)CO

InChI Identifier

InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,19,22-23H,3-11H2,1-2H3

InChI Key

XWYBFXIUISNTQG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

21-hydroxysteroids

Alternative Parents

Substituents

Progestogin-skeleton
21-hydroxysteroid
Pregnane-skeleton
20-oxosteroid
3-hydroxysteroid
Oxosteroid
11-oxosteroid
Alpha-hydroxy ketone
Cyclic alcohol
Secondary alcohol
Ketone
Organic oxygen compound
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
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	2.56	ALOGPS
logP	2.25	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	13.86	ChemAxon
pKa (Strongest Basic)	-1.4	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	2	ChemAxon
Refractivity	95.28 m³·mol⁻¹	ChemAxon
Polarizability	39.65 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]-	216.309	30932474
DeepCCS	[M+Na]+	191.874	30932474
AllCCS	[M+H]+	187.3	32859911
AllCCS	[M+H-H2O]+	184.6	32859911
AllCCS	[M+NH4]+	189.7	32859911
AllCCS	[M+Na]+	190.4	32859911
AllCCS	[M-H]-	190.4	32859911
AllCCS	[M+Na-2H]-	190.9	32859911
AllCCS	[M+HCOO]-	191.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alfadolone	CC12CC(=O)C3C(CCC4CC(O)CCC34C)C1CCC2C(=O)CO	2282.7	Standard polar	33892256
Alfadolone	CC12CC(=O)C3C(CCC4CC(O)CCC34C)C1CCC2C(=O)CO	2884.4	Standard non polar	33892256
Alfadolone	CC12CC(=O)C3C(CCC4CC(O)CCC34C)C1CCC2C(=O)CO	3109.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alfadolone,3TMS,isomer #1	CC12CCC(O[Si](C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C)CC2(C)C(C(=O)CO[Si](C)(C)C)CCC12	3163.2	Semi standard non polar	33892256
Alfadolone,3TMS,isomer #1	CC12CCC(O[Si](C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C)CC2(C)C(C(=O)CO[Si](C)(C)C)CCC12	3095.2	Standard non polar	33892256
Alfadolone,3TMS,isomer #1	CC12CCC(O[Si](C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C)CC2(C)C(C(=O)CO[Si](C)(C)C)CCC12	3433.7	Standard polar	33892256
Alfadolone,3TMS,isomer #10	CC12CCC(O)CC1CCC1C2=C(O[Si](C)(C)C)CC2(C)C(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CCC12	3109.9	Semi standard non polar	33892256
Alfadolone,3TMS,isomer #10	CC12CCC(O)CC1CCC1C2=C(O[Si](C)(C)C)CC2(C)C(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CCC12	3049.7	Standard non polar	33892256
Alfadolone,3TMS,isomer #10	CC12CCC(O)CC1CCC1C2=C(O[Si](C)(C)C)CC2(C)C(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CCC12	3526.4	Standard polar	33892256
Alfadolone,3TMS,isomer #11	CC12C=C(O[Si](C)(C)C)C3C(CCC4CC(O)CCC43C)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3048.9	Semi standard non polar	33892256
Alfadolone,3TMS,isomer #11	CC12C=C(O[Si](C)(C)C)C3C(CCC4CC(O)CCC43C)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3032.9	Standard non polar	33892256
Alfadolone,3TMS,isomer #11	CC12C=C(O[Si](C)(C)C)C3C(CCC4CC(O)CCC43C)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3573.0	Standard polar	33892256
Alfadolone,3TMS,isomer #12	CC12C=C(O[Si](C)(C)C)C3C(CCC4CC(O)CCC43C)C1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3056.5	Semi standard non polar	33892256
Alfadolone,3TMS,isomer #12	CC12C=C(O[Si](C)(C)C)C3C(CCC4CC(O)CCC43C)C1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C	2988.7	Standard non polar	33892256
Alfadolone,3TMS,isomer #12	CC12C=C(O[Si](C)(C)C)C3C(CCC4CC(O)CCC43C)C1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3557.8	Standard polar	33892256
Alfadolone,3TMS,isomer #2	CC12CC(=O)C3C(CCC4CC(O[Si](C)(C)C)CCC43C)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3175.9	Semi standard non polar	33892256
Alfadolone,3TMS,isomer #2	CC12CC(=O)C3C(CCC4CC(O[Si](C)(C)C)CCC43C)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3105.5	Standard non polar	33892256
Alfadolone,3TMS,isomer #2	CC12CC(=O)C3C(CCC4CC(O[Si](C)(C)C)CCC43C)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3433.3	Standard polar	33892256
Alfadolone,3TMS,isomer #3	CC12C=C(O[Si](C)(C)C)C3C(CCC4CC(O[Si](C)(C)C)CCC43C)C1CCC2C(=O)CO[Si](C)(C)C	3088.3	Semi standard non polar	33892256
Alfadolone,3TMS,isomer #3	CC12C=C(O[Si](C)(C)C)C3C(CCC4CC(O[Si](C)(C)C)CCC43C)C1CCC2C(=O)CO[Si](C)(C)C	3024.0	Standard non polar	33892256
Alfadolone,3TMS,isomer #3	CC12C=C(O[Si](C)(C)C)C3C(CCC4CC(O[Si](C)(C)C)CCC43C)C1CCC2C(=O)CO[Si](C)(C)C	3471.9	Standard polar	33892256
Alfadolone,3TMS,isomer #4	CC12CC(=O)C3C(CCC4CC(O[Si](C)(C)C)CCC43C)C1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3144.2	Semi standard non polar	33892256
Alfadolone,3TMS,isomer #4	CC12CC(=O)C3C(CCC4CC(O[Si](C)(C)C)CCC43C)C1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3030.2	Standard non polar	33892256
Alfadolone,3TMS,isomer #4	CC12CC(=O)C3C(CCC4CC(O[Si](C)(C)C)CCC43C)C1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3433.6	Standard polar	33892256
Alfadolone,3TMS,isomer #5	CC12CCC(O[Si](C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C)CC2(C)C(=C(CO)O[Si](C)(C)C)CCC12	3113.1	Semi standard non polar	33892256
Alfadolone,3TMS,isomer #5	CC12CCC(O[Si](C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C)CC2(C)C(=C(CO)O[Si](C)(C)C)CCC12	3051.0	Standard non polar	33892256
Alfadolone,3TMS,isomer #5	CC12CCC(O[Si](C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C)CC2(C)C(=C(CO)O[Si](C)(C)C)CCC12	3477.4	Standard polar	33892256
Alfadolone,3TMS,isomer #6	CC12CCC(O[Si](C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C)CC2(C)C(C(=CO)O[Si](C)(C)C)CCC12	3067.6	Semi standard non polar	33892256
Alfadolone,3TMS,isomer #6	CC12CCC(O[Si](C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C)CC2(C)C(C(=CO)O[Si](C)(C)C)CCC12	3028.5	Standard non polar	33892256
Alfadolone,3TMS,isomer #6	CC12CCC(O[Si](C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C)CC2(C)C(C(=CO)O[Si](C)(C)C)CCC12	3489.2	Standard polar	33892256
Alfadolone,3TMS,isomer #7	CC12C=C(O[Si](C)(C)C)C3C(CCC4CC(O[Si](C)(C)C)CCC43C)C1CCC2=C(CO)O[Si](C)(C)C	3043.7	Semi standard non polar	33892256
Alfadolone,3TMS,isomer #7	CC12C=C(O[Si](C)(C)C)C3C(CCC4CC(O[Si](C)(C)C)CCC43C)C1CCC2=C(CO)O[Si](C)(C)C	3015.0	Standard non polar	33892256
Alfadolone,3TMS,isomer #7	CC12C=C(O[Si](C)(C)C)C3C(CCC4CC(O[Si](C)(C)C)CCC43C)C1CCC2=C(CO)O[Si](C)(C)C	3529.2	Standard polar	33892256
Alfadolone,3TMS,isomer #8	CC12C=C(O[Si](C)(C)C)C3C(CCC4CC(O[Si](C)(C)C)CCC43C)C1CCC2C(=CO)O[Si](C)(C)C	3017.5	Semi standard non polar	33892256
Alfadolone,3TMS,isomer #8	CC12C=C(O[Si](C)(C)C)C3C(CCC4CC(O[Si](C)(C)C)CCC43C)C1CCC2C(=CO)O[Si](C)(C)C	2964.8	Standard non polar	33892256
Alfadolone,3TMS,isomer #8	CC12C=C(O[Si](C)(C)C)C3C(CCC4CC(O[Si](C)(C)C)CCC43C)C1CCC2C(=CO)O[Si](C)(C)C	3525.9	Standard polar	33892256
Alfadolone,3TMS,isomer #9	CC12CCC(O)CC1CCC1C2=C(O[Si](C)(C)C)CC2(C)C(=C(CO[Si](C)(C)C)O[Si](C)(C)C)CCC12	3105.5	Semi standard non polar	33892256
Alfadolone,3TMS,isomer #9	CC12CCC(O)CC1CCC1C2=C(O[Si](C)(C)C)CC2(C)C(=C(CO[Si](C)(C)C)O[Si](C)(C)C)CCC12	3078.1	Standard non polar	33892256
Alfadolone,3TMS,isomer #9	CC12CCC(O)CC1CCC1C2=C(O[Si](C)(C)C)CC2(C)C(=C(CO[Si](C)(C)C)O[Si](C)(C)C)CCC12	3529.9	Standard polar	33892256
Alfadolone,4TMS,isomer #1	CC12CCC(O[Si](C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C)CC2(C)C(=C(CO[Si](C)(C)C)O[Si](C)(C)C)CCC12	3119.0	Semi standard non polar	33892256
Alfadolone,4TMS,isomer #1	CC12CCC(O[Si](C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C)CC2(C)C(=C(CO[Si](C)(C)C)O[Si](C)(C)C)CCC12	3128.9	Standard non polar	33892256
Alfadolone,4TMS,isomer #1	CC12CCC(O[Si](C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C)CC2(C)C(=C(CO[Si](C)(C)C)O[Si](C)(C)C)CCC12	3385.1	Standard polar	33892256
Alfadolone,4TMS,isomer #2	CC12CCC(O[Si](C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C)CC2(C)C(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CCC12	3108.0	Semi standard non polar	33892256
Alfadolone,4TMS,isomer #2	CC12CCC(O[Si](C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C)CC2(C)C(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CCC12	3068.2	Standard non polar	33892256
Alfadolone,4TMS,isomer #2	CC12CCC(O[Si](C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C)CC2(C)C(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CCC12	3410.5	Standard polar	33892256
Alfadolone,4TMS,isomer #3	CC12C=C(O[Si](C)(C)C)C3C(CCC4CC(O[Si](C)(C)C)CCC43C)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3039.4	Semi standard non polar	33892256
Alfadolone,4TMS,isomer #3	CC12C=C(O[Si](C)(C)C)C3C(CCC4CC(O[Si](C)(C)C)CCC43C)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3076.1	Standard non polar	33892256
Alfadolone,4TMS,isomer #3	CC12C=C(O[Si](C)(C)C)C3C(CCC4CC(O[Si](C)(C)C)CCC43C)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3434.3	Standard polar	33892256
Alfadolone,4TMS,isomer #4	CC12C=C(O[Si](C)(C)C)C3C(CCC4CC(O[Si](C)(C)C)CCC43C)C1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3064.2	Semi standard non polar	33892256
Alfadolone,4TMS,isomer #4	CC12C=C(O[Si](C)(C)C)C3C(CCC4CC(O[Si](C)(C)C)CCC43C)C1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3005.2	Standard non polar	33892256
Alfadolone,4TMS,isomer #4	CC12C=C(O[Si](C)(C)C)C3C(CCC4CC(O[Si](C)(C)C)CCC43C)C1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3450.4	Standard polar	33892256
Alfadolone,3TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C(C)(C)C)CC2(C)C(C(=O)CO[Si](C)(C)C(C)(C)C)CCC12	3868.2	Semi standard non polar	33892256
Alfadolone,3TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C(C)(C)C)CC2(C)C(C(=O)CO[Si](C)(C)C(C)(C)C)CCC12	3808.5	Standard non polar	33892256
Alfadolone,3TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C(C)(C)C)CC2(C)C(C(=O)CO[Si](C)(C)C(C)(C)C)CCC12	3712.9	Standard polar	33892256
Alfadolone,3TBDMS,isomer #10	CC12CCC(O)CC1CCC1C2=C(O[Si](C)(C)C(C)(C)C)CC2(C)C(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC12	3797.3	Semi standard non polar	33892256
Alfadolone,3TBDMS,isomer #10	CC12CCC(O)CC1CCC1C2=C(O[Si](C)(C)C(C)(C)C)CC2(C)C(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC12	3706.8	Standard non polar	33892256
Alfadolone,3TBDMS,isomer #10	CC12CCC(O)CC1CCC1C2=C(O[Si](C)(C)C(C)(C)C)CC2(C)C(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC12	3794.4	Standard polar	33892256
Alfadolone,3TBDMS,isomer #11	CC12C=C(O[Si](C)(C)C(C)(C)C)C3C(CCC4CC(O)CCC43C)C1CCC2=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3709.2	Semi standard non polar	33892256
Alfadolone,3TBDMS,isomer #11	CC12C=C(O[Si](C)(C)C(C)(C)C)C3C(CCC4CC(O)CCC43C)C1CCC2=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3586.0	Standard non polar	33892256
Alfadolone,3TBDMS,isomer #11	CC12C=C(O[Si](C)(C)C(C)(C)C)C3C(CCC4CC(O)CCC43C)C1CCC2=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3816.3	Standard polar	33892256
Alfadolone,3TBDMS,isomer #12	CC12C=C(O[Si](C)(C)C(C)(C)C)C3C(CCC4CC(O)CCC43C)C1CCC2C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3726.2	Semi standard non polar	33892256
Alfadolone,3TBDMS,isomer #12	CC12C=C(O[Si](C)(C)C(C)(C)C)C3C(CCC4CC(O)CCC43C)C1CCC2C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3550.6	Standard non polar	33892256
Alfadolone,3TBDMS,isomer #12	CC12C=C(O[Si](C)(C)C(C)(C)C)C3C(CCC4CC(O)CCC43C)C1CCC2C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3812.5	Standard polar	33892256
Alfadolone,3TBDMS,isomer #2	CC12CC(=O)C3C(CCC4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3847.6	Semi standard non polar	33892256
Alfadolone,3TBDMS,isomer #2	CC12CC(=O)C3C(CCC4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3782.7	Standard non polar	33892256
Alfadolone,3TBDMS,isomer #2	CC12CC(=O)C3C(CCC4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3707.4	Standard polar	33892256
Alfadolone,3TBDMS,isomer #3	CC12C=C(O[Si](C)(C)C(C)(C)C)C3C(CCC4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2C(=O)CO[Si](C)(C)C(C)(C)C	3767.6	Semi standard non polar	33892256
Alfadolone,3TBDMS,isomer #3	CC12C=C(O[Si](C)(C)C(C)(C)C)C3C(CCC4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2C(=O)CO[Si](C)(C)C(C)(C)C	3587.7	Standard non polar	33892256
Alfadolone,3TBDMS,isomer #3	CC12C=C(O[Si](C)(C)C(C)(C)C)C3C(CCC4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2C(=O)CO[Si](C)(C)C(C)(C)C	3717.5	Standard polar	33892256
Alfadolone,3TBDMS,isomer #4	CC12CC(=O)C3C(CCC4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3853.1	Semi standard non polar	33892256
Alfadolone,3TBDMS,isomer #4	CC12CC(=O)C3C(CCC4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3684.3	Standard non polar	33892256
Alfadolone,3TBDMS,isomer #4	CC12CC(=O)C3C(CCC4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3693.9	Standard polar	33892256
Alfadolone,3TBDMS,isomer #5	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C(C)(C)C)CC2(C)C(=C(CO)O[Si](C)(C)C(C)(C)C)CCC12	3813.8	Semi standard non polar	33892256
Alfadolone,3TBDMS,isomer #5	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C(C)(C)C)CC2(C)C(=C(CO)O[Si](C)(C)C(C)(C)C)CCC12	3746.7	Standard non polar	33892256
Alfadolone,3TBDMS,isomer #5	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C(C)(C)C)CC2(C)C(=C(CO)O[Si](C)(C)C(C)(C)C)CCC12	3738.8	Standard polar	33892256
Alfadolone,3TBDMS,isomer #6	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C(C)(C)C)CC2(C)C(C(=CO)O[Si](C)(C)C(C)(C)C)CCC12	3794.1	Semi standard non polar	33892256
Alfadolone,3TBDMS,isomer #6	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C(C)(C)C)CC2(C)C(C(=CO)O[Si](C)(C)C(C)(C)C)CCC12	3720.8	Standard non polar	33892256
Alfadolone,3TBDMS,isomer #6	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C(C)(C)C)CC2(C)C(C(=CO)O[Si](C)(C)C(C)(C)C)CCC12	3744.8	Standard polar	33892256
Alfadolone,3TBDMS,isomer #7	CC12C=C(O[Si](C)(C)C(C)(C)C)C3C(CCC4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2=C(CO)O[Si](C)(C)C(C)(C)C	3711.7	Semi standard non polar	33892256
Alfadolone,3TBDMS,isomer #7	CC12C=C(O[Si](C)(C)C(C)(C)C)C3C(CCC4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2=C(CO)O[Si](C)(C)C(C)(C)C	3524.0	Standard non polar	33892256
Alfadolone,3TBDMS,isomer #7	CC12C=C(O[Si](C)(C)C(C)(C)C)C3C(CCC4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2=C(CO)O[Si](C)(C)C(C)(C)C	3765.9	Standard polar	33892256
Alfadolone,3TBDMS,isomer #8	CC12C=C(O[Si](C)(C)C(C)(C)C)C3C(CCC4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2C(=CO)O[Si](C)(C)C(C)(C)C	3722.4	Semi standard non polar	33892256
Alfadolone,3TBDMS,isomer #8	CC12C=C(O[Si](C)(C)C(C)(C)C)C3C(CCC4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2C(=CO)O[Si](C)(C)C(C)(C)C	3527.2	Standard non polar	33892256
Alfadolone,3TBDMS,isomer #8	CC12C=C(O[Si](C)(C)C(C)(C)C)C3C(CCC4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2C(=CO)O[Si](C)(C)C(C)(C)C	3765.5	Standard polar	33892256
Alfadolone,3TBDMS,isomer #9	CC12CCC(O)CC1CCC1C2=C(O[Si](C)(C)C(C)(C)C)CC2(C)C(=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC12	3799.2	Semi standard non polar	33892256
Alfadolone,3TBDMS,isomer #9	CC12CCC(O)CC1CCC1C2=C(O[Si](C)(C)C(C)(C)C)CC2(C)C(=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC12	3777.9	Standard non polar	33892256
Alfadolone,3TBDMS,isomer #9	CC12CCC(O)CC1CCC1C2=C(O[Si](C)(C)C(C)(C)C)CC2(C)C(=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC12	3794.6	Standard polar	33892256
Alfadolone,4TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C(C)(C)C)CC2(C)C(=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC12	3993.3	Semi standard non polar	33892256
Alfadolone,4TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C(C)(C)C)CC2(C)C(=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC12	3972.4	Standard non polar	33892256
Alfadolone,4TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C(C)(C)C)CC2(C)C(=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC12	3682.4	Standard polar	33892256
Alfadolone,4TBDMS,isomer #2	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C(C)(C)C)CC2(C)C(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC12	4018.6	Semi standard non polar	33892256
Alfadolone,4TBDMS,isomer #2	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C(C)(C)C)CC2(C)C(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC12	3898.6	Standard non polar	33892256
Alfadolone,4TBDMS,isomer #2	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CCC1C2=C(O[Si](C)(C)C(C)(C)C)CC2(C)C(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC12	3686.7	Standard polar	33892256
Alfadolone,4TBDMS,isomer #3	CC12C=C(O[Si](C)(C)C(C)(C)C)C3C(CCC4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3893.7	Semi standard non polar	33892256
Alfadolone,4TBDMS,isomer #3	CC12C=C(O[Si](C)(C)C(C)(C)C)C3C(CCC4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3722.2	Standard non polar	33892256
Alfadolone,4TBDMS,isomer #3	CC12C=C(O[Si](C)(C)C(C)(C)C)C3C(CCC4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3696.8	Standard polar	33892256
Alfadolone,4TBDMS,isomer #4	CC12C=C(O[Si](C)(C)C(C)(C)C)C3C(CCC4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3953.2	Semi standard non polar	33892256
Alfadolone,4TBDMS,isomer #4	CC12C=C(O[Si](C)(C)C(C)(C)C)C3C(CCC4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3692.3	Standard non polar	33892256
Alfadolone,4TBDMS,isomer #4	CC12C=C(O[Si](C)(C)C(C)(C)C)C3C(CCC4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3704.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alfadolone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gbi-1659000000-03d7d2fede17abdef536	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alfadolone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alfadolone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alfadolone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alfadolone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alfadolone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alfadolone GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alfadolone GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alfadolone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alfadolone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alfadolone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alfadolone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alfadolone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alfadolone GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alfadolone GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alfadolone GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alfadolone GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alfadolone GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alfadolone GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alfadolone GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alfadolone GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alfadolone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alfadolone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alfadolone GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alfadolone GC-MS (TBDMS_1_4) - 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 - Alfadolone 10V, Positive-QTOF	splash10-000t-0019000000-fc95993e7d26d7c8b3a0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alfadolone 20V, Positive-QTOF	splash10-00dj-0294000000-ecc9694985225a41967d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alfadolone 40V, Positive-QTOF	splash10-014j-5970000000-ee1b2f0800b91eaa2472	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alfadolone 10V, Negative-QTOF	splash10-0002-0009000000-7a1691459f834500eb02	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alfadolone 20V, Negative-QTOF	splash10-0002-2039000000-35a5adb10001058a0469	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alfadolone 40V, Negative-QTOF	splash10-0002-2169000000-f178f4af3ebaa8fc6c3f	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

10798

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Alfadolone

METLIN ID

Not Available

PubChem Compound

11272

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 Alfadolone (HMDB0248250)

MOL for HMDB0248250 (Alfadolone)

3D MOL for HMDB0248250 (Alfadolone)

3D SDF for HMDB0248250 (Alfadolone)

3D-SDF for HMDB0248250 (Alfadolone)

PDB for HMDB0248250 (Alfadolone)

3D PDB for HMDB0248250 (Alfadolone)

SMILES for HMDB0248250 (Alfadolone)

INCHI for HMDB0248250 (Alfadolone)

Structure for HMDB0248250 (Alfadolone)

3D Structure for HMDB0248250 (Alfadolone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra