5alpha-Androstan-3beta,17beta-diol disulfate (Compound)

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ID	1634
Name	5alpha-Androstan-3beta,17beta-diol disulfate
Synonyms	5-alpha-Androstane-3beta,17beta-diol disulfate; 5-alpha-Androstan-3beta,17beta-diol disulfate
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE001634 (5alpha-Androstan-3beta,17beta-diol disulfate) 3D Structure for EE001634 (5alpha-Androstan-3beta,17beta-diol disulfate) 90186325 -OEChem-11292213223D 61 64 0 1 0 0 0 0 0999 V2000 -6.6713 0.9680 0.5481 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9931 0.7688 0.5400 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3091 0.6269 -0.2951 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8506 -0.1641 -0.1619 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6828 1.5610 -0.5861 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2276 -0.2879 1.0161 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3832 2.0335 1.4900 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3938 0.0713 0.0787 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9303 2.0774 -0.0839 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8852 0.6427 1.9815 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0935 0.1280 -0.0532 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6899 -1.2115 -0.2493 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1062 -1.0327 0.3077 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5826 0.0153 -0.5511 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8855 0.0954 -0.3981 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2399 -1.1813 0.2103 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6831 1.3460 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 1.4157 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0345 -2.3856 0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2338 -0.0387 0.3387 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0755 -2.2119 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4925 -2.5003 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3807 1.3005 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4617 -1.5608 0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7372 -1.3284 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6361 -0.1752 -2.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0716 -0.1071 -1.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8851 1.1769 -0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4920 -0.0422 0.2460 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1439 0.2998 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7590 -1.4450 -1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9941 -0.7650 1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 -0.9638 1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6641 1.3353 -1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1918 2.2761 -0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1513 1.6508 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6575 2.2472 -0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4785 -3.3267 0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0019 -2.2669 1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1255 0.3634 1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8775 -2.9292 1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0160 -2.7533 -0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9702 -3.3014 0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5450 -2.8038 -1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0094 2.1594 -0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2243 1.5399 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1520 -1.9235 -0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8981 -1.8189 1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1619 -2.1488 0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9124 -1.6136 -1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0402 -1.0249 -2.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6535 -0.3440 -2.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 0.7130 -2.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1235 -0.1705 -2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 0.7318 -2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6325 -1.0174 -2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0955 1.1473 -1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3674 2.0918 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4502 0.0989 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5738 1.8276 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2122 0.5060 0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 9 2 0 0 0 0 2 10 2 0 0 0 0 3 20 1 0 0 0 0 4 29 1 0 0 0 0 5 60 1 0 0 0 0 8 61 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 14 26 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 15 27 1 0 0 0 0 16 22 1 0 0 0 0 16 25 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 24 1 0 0 0 0 20 40 1 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 28 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 29 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 90186325 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 41 46 45 5 39 49 35 37 27 17 43 44 40 18 16 47 28 21 13 25 6 34 22 36 23 30 2 48 50 14 32 12 33 3 42 8 26 31 10 24 20 9 38 4 11 29 19 7 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 1.67 10 -0.65 2 1.67 20 0.28 29 0.28 3 -0.46 4 -0.46 5 -0.68 6 -0.65 60 0.5 61 0.5 7 -0.65 8 -0.68 9 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 10 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 5 6 7 anion 4 2 8 9 10 anion 5 13 15 20 21 24 rings 6 11 12 13 15 17 18 rings 6 11 12 14 16 19 22 rings 6 14 16 23 25 28 29 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0560225500000001 > <PUBCHEM_MMFF94_ENERGY> 82.5591 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.106 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17966971625342641176 10670039 82 11311783855854510163 10906281 52 18188226367448609062 11089746 13 17917990577591630753 11135926 11 18334284358100549054 11456790 92 18413385424300984120 12166972 35 11025805301091573287 12236239 1 17988924432086010767 12539765 74 18201447991031465414 12616971 3 16950287342237106550 12788726 201 17417255317080743377 12838862 33 18336249189916652573 13140716 1 18190469436052542021 13668630 136 12396295946246690912 13673619 4 11458423543970655502 13685833 64 12324240564095645664 13690498 29 10447933837073554275 13782708 43 12251900412744220672 14251764 18 18186238454498822850 14394314 77 18271534074880337849 14849402 71 18337956808631681784 15196674 1 18335706065717028775 15461852 350 17632292415331006935 17980427 23 18187928438494340782 2026 5 11747753394209132168 21033648 29 17988065803814855266 21130935 74 18411418401751112186 21150785 3 14117798020468989121 21267235 1 18262244322025862582 21781055 127 18269016227580164004 22224240 67 18334856121215682435 23402539 116 18341045315313266134 23559900 14 18339073895280944200 23576562 1 15840970295830192785 335352 9 18408323306340054900 34934 24 18411136927216967255 350125 39 18335701671970772828 3545911 37 18334858307396143231 4073 2 18186808023329637874 4093350 32 17560806489940791150 5104073 3 18041563670944603280 5385378 56 18335420123916581162 5758199 1 18412826880229386802 59682541 35 18040720302534189176 59755656 215 18334863766294672151 7226269 152 18343303648210272833 > <PUBCHEM_SHAPE_MULTIPOLES> 557.55 19.98 2.15 1.19 7.32 0.7 0.24 -10.42 -6.78 -0.78 -0.27 -0.1 -0.2 0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 1148.716 > <PUBCHEM_SHAPE_VOLUME> 323.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description
Classification	Compounds > Chemical entities > Organic compounds > Lipids and lipid-like molecules > Steroids and steroid derivatives > Sulfated steroids
CAS number
PubChem ID	90186325
ChEBI ID	133115
FooDB ID
HMDB ID

Chemical data

MolDBi data

IUPAC Name	[(1S,2S,5S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]oxidanesulfonic acid
Traditional IUPAC Name	[(1S,2S,5S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]oxidanesulfonic acid
Formula	C19H32O8S2
InChI	InChI=1S/C19H32O8S2/c1-18-9-7-13(26-28(20,21)22)11-12(18)3-4-14-15-5-6-17(27-29(23,24)25)19(15,2)10-8-16(14)18/h12-17H,3-11H2,1-2H3,(H,20,21,22)(H,23,24,25)/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1
InChI Key	JHFAETDERBWUOO-YSZCXEEOSA-N
Molecular weight	452.58
Exact mass	452.153860338
SMILES	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](CC[C@]34C)OS(O)(=O)=O)[C@@H]1CC[C@@H]2OS(O)(=O)=O

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton.
Kingdom	Organic compounds
Super Class	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives
Sub Class	Sulfated steroids
Direct Parent	Sulfated steroids
Alternative Parents	Androstane steroids Sulfuric acid monoesters Alkyl sulfates Organooxygen compounds Organic oxides Hydrocarbon derivatives

Publications with 5alpha-Androstan-3beta,17beta-diol disulfate

ID	Title	First author	Authors	Year	Journal	Volume	Issue	Pages	PubMed ID	DOI	Study design	No. of Biomarkers	No. of Intake values	No. of Concentration values	No. of Reproducibility values	No. of Correlation values	No. of Metabolomic associations	No. of Microbiota associations	No. of Cancer associations

Biomarker data

Measurements of 5alpha-Androstan-3beta,17beta-diol disulfate in biospecimens

Concentration values

ID	Parent ID	Depth	Subject group	Population	Country	Cohort	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Measurement size	Detected (nb)	Detected (%)	Detected only?	Arithmethic mean	Arithmethic SD	Geometric mean	Geometric SD	Min	Min (detected)	Percentile_05	Percentile_10	Percentile_25	Median	Percentile_75	Percentile_90	Percentile_95	Max	Interquartile range	Mean 95% CI lower	Mean 95% CI upper	GMean 95% CI lower	GMean 95% CI upper	Unit	Converted arithmetic mean	Converted geometric mean	Converted median	Converted unit	Adjustment type	Adjusted on	Regressed on	Expressed as	Publication

Reproducibility values

ID	Excretion ID	Subject group	Population	Country	Cohort	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Arithmetic mean	Geometric mean	Median	Unit	Adjusted on	Reproducibility size	ICC	ICC 95% CI lower	ICC 95% CI upper	CV% WS	CV% BS	VAR WS	VAR BS	Publication

Associations of 5alpha-Androstan-3beta,17beta-diol disulfate with exposures

Correlation values

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	Intake Time definition	Intake Assessment method	Intake	Intake detail	Supplement intakes included?	Intake Arithmetic mean	Intake Geometric mean	Intake Median	Intake Unit	Intake Adjusted on	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Biomarker Arithmetic mean	Biomarker Geometric mean	Biomarker Median	Biomarker Unit	Biomarker Adjusted on	Correlation size	Correlation type	Correlation value	Correlation 95% CI lower	Correlation 95% CI upper	Correlation p-value	Significant?	Measurement adjustment	Deattenuated?	Covariates	Publication

Metabolomic associations

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	No. of subjects	Intake Assessment method	Intake	Intervention dose	Biospecimen	Analytical method	Biomarker	Structural identification	Feature selection	Area under curve	Sensitivity	Specificity	PLS-DA VIP	Beta coefficient	Beta coefficient p-value	ANOVA p-value	Publication

Microbiota associations

ID	Biomarker	Experimental evidence	Organism	Biospecimen	Antibiotic	Bacterial source	Substrate	Publication

Associations of 5alpha-Androstan-3beta,17beta-diol disulfate with cancer risk

Cancer associations

ID	Excretion ID	Subject group	Population	Country	Cohort	No. of subjects	No. of cases	No. of controls	Biospecimen	Analytical method	Biomarker	Biomarker detail	Cancer	Study design	Publication

Exposure data

Measurements of 5alpha-Androstan-3beta,17beta-diol disulfate exposures in populations

Intake values

ID	Parent ID	Depth	Subject group	Population	Country	Cohort	Intake Time definition	Intake assessment tool	Intake food coverage	Intake time coverage	Intake Assessment method	Intake	Intake detail	Food description	Supplement intakes included?	Measurement size	Detected (nb)	Detected (%)	Detected only?	Arithmethic mean	Arithmethic SD	Geometric mean	Geometric SD	Min	Min (detected)	Percentile_05	Percentile_10	Percentile_25	Median	Percentile_75	Percentile_90	Percentile_95	Max	Interquartile range	Mean 95% CI lower	Mean 95% CI upper	GMean 95% CI lower	GMean 95% CI upper	Unit	Converted arithmetic mean	Converted geometric mean	Converted median	Converted unit	Adjustment type	Adjusted on	Regressed on	Expressed as	Publication

Associations of 5alpha-Androstan-3beta,17beta-diol disulfate exposures with biomarkers

Correlation values

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	Intake Time definition	Intake Assessment method	Intake	Intake detail	Supplement intakes included?	Intake Arithmetic mean	Intake Geometric mean	Intake Median	Intake Unit	Intake Adjusted on	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Biomarker Arithmetic mean	Biomarker Geometric mean	Biomarker Median	Biomarker Unit	Biomarker Adjusted on	Correlation size	Correlation type	Correlation value	Correlation 95% CI lower	Correlation 95% CI upper	Correlation p-value	Significant?	Measurement adjustment	Deattenuated?	Covariates	Publication