4-Androsten-3beta,17beta-diol disulfate 1 (Compound)

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ID	1633
Name	4-Androsten-3beta,17beta-diol disulfate 1
Synonyms	4-Androstenediol disulfate; 4-Androstene-3beta,17beta-diol disulfate; Androst-4-ene-3beta,17beta-diol
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE001633 (4-Androsten-3beta,17beta-diol disulfate 1) 3D Structure for EE001633 (4-Androsten-3beta,17beta-diol disulfate 1) 87120982 -OEChem-11292213223D 59 62 0 1 0 0 0 0 0999 V2000 -6.6272 0.9396 0.6054 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9292 0.7264 0.5694 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2673 0.5974 -0.2413 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7078 -0.2601 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6585 1.4852 -0.5348 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1588 -0.3116 1.1128 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3477 2.0350 1.5151 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2652 -0.1695 0.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9535 1.8401 -0.3605 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8381 0.9706 1.9969 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0457 -1.0204 0.3023 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8593 0.0894 -0.3913 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6551 -1.2054 -0.3129 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1331 0.1374 -0.1814 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6008 0.0396 -0.7453 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1152 1.4167 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6756 1.3416 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1756 -0.0336 0.4000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0098 -2.2035 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1142 -2.3442 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3911 -1.5540 0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2855 -1.1980 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5160 -2.4948 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1152 -0.1443 -1.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3739 1.3378 -0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 -0.0965 -2.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8870 1.1763 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5095 -1.1617 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3684 0.0646 0.4833 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8897 -0.7310 1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7633 -1.4687 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2295 0.3241 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0733 1.6725 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6519 2.2366 -0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7072 1.3051 -1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1742 2.2803 -0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0459 0.4012 1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7775 -2.9022 1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9849 -2.7654 -0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4224 -3.2917 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1804 -2.1593 1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1085 -1.9369 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7879 -1.7945 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4507 -2.8255 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0366 -3.2935 0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6898 -1.0562 -2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1914 -0.2257 -2.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6852 0.6891 -2.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1213 1.6299 0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0711 2.1742 -0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2791 0.8213 -2.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9822 -0.9117 -2.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6305 -0.3004 -2.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1973 0.9837 -1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3591 2.1254 -0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9279 -2.0681 0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3492 0.4087 1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5506 1.7465 -0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1197 0.2707 0.5176 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 18 1 0 0 0 0 4 29 1 0 0 0 0 5 58 1 0 0 0 0 8 59 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 11 30 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 15 22 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 23 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 28 2 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 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 29 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 87120982 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 3 4 6 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 1.67 10 -0.65 15 0.14 18 0.28 2 1.67 22 -0.28 23 0.14 28 -0.29 29 0.42 3 -0.46 4 -0.46 5 -0.68 56 0.15 58 0.5 59 0.5 6 -0.65 7 -0.65 8 -0.68 9 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <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 11 12 18 19 21 rings 6 11 12 13 14 16 17 rings 6 13 14 15 20 22 23 rings 6 15 22 25 27 28 29 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <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> 05315C5600000001 > <PUBCHEM_MMFF94_ENERGY> 73.2354 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.112 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17894632560601903328 10076449 9 10953460713143724374 10670039 82 11599732757124450403 10906281 52 18188225268010808342 11089746 13 17846494838258834633 11135926 11 18334284358116386310 12107698 1 15864073169606784525 12166972 35 11241976983735901391 12236239 1 17917428688500438935 12788726 201 17417537891558571297 12838862 33 18336249189932476845 13140716 1 18262525926188864397 13540713 4 17753320976742342767 13540713 5 17533512380279756671 13668630 136 12179841689103468456 13673619 4 11530481138150982247 13685833 64 13190339067460779416 13690498 29 10231761054991457955 13782708 43 12396299274725142672 14251764 18 18186521033303162579 14341114 176 18334013865776797774 14394314 77 18200320905809465225 14849402 71 18337676437509064888 15021287 119 16805328808011637189 15238133 3 18338242656332817316 15461852 350 17846213397710369679 17980427 23 18187928434167750958 18335252 114 15985099717664797816 2026 5 11892148953449841944 21033648 29 17987783229326523370 21130935 74 18411138026206895082 21150785 3 14189574139593503417 21267235 1 18186241719433441198 21298829 104 18271530810319576929 21521239 73 11383842571654232508 21781055 127 18197521583474564836 22224240 67 18410289220293290242 23402539 116 18341608265261412686 23559900 14 18337385049726248944 24771293 8 18341897364449008869 25223398 141 15983965115969513062 335352 9 18408041831373906758 34934 24 18411136931511921567 350125 39 18335420201310148004 4073 2 18114187479348877146 4093350 32 17560806489951373174 4340502 62 18408610240774320207 5104073 3 17968944230680773264 5385378 56 18337108973808487050 5758199 1 18342176665391026450 7226269 152 18342739598739981441 > <PUBCHEM_SHAPE_MULTIPOLES> 557.55 19.59 2.11 1.28 6.31 0.73 0.3 -9.75 -7.87 -0.8 -0.22 0 -0.25 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 1156.404 > <PUBCHEM_SHAPE_VOLUME> 321.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description	In litterature, there is a 4-Androsten-3beta,17beta-diol disulfate 1 and a 2. But the structures were not shown.
Classification	Compounds > Chemical entities > Organic compounds > Lipids and lipid-like molecules > Steroids and steroid derivatives > Sulfated steroids
CAS number
PubChem ID	87120982
ChEBI ID	133124
FooDB ID
HMDB ID

Chemical data

MolDBi data

IUPAC Name	[(1S,2R,5S,10R,11S,14S,15S)-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]oxidanesulfonic acid
Traditional IUPAC Name	[(1S,2R,5S,10R,11S,14S,15S)-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]oxidanesulfonic acid
Formula	C19H30O8S2
InChI	InChI=1S/C19H30O8S2/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/h11,13-17H,3-10H2,1-2H3,(H,20,21,22)(H,23,24,25)/t13-,14-,15-,16-,17-,18-,19-/m0/s1
InChI Key	UWPTUYJASNIIJM-LOVVWNRFSA-N
Molecular weight	450.56
Exact mass	450.138210274
SMILES	C[C@]12CC[C@H]3[C@@H](CCC4=C[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 Delta-4-steroids Sulfuric acid monoesters Alkyl sulfates Organooxygen compounds Organic oxides Hydrocarbon derivatives

Publications with 4-Androsten-3beta,17beta-diol disulfate 1

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 4-Androsten-3beta,17beta-diol disulfate 1 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 4-Androsten-3beta,17beta-diol disulfate 1 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 4-Androsten-3beta,17beta-diol disulfate 1 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 4-Androsten-3beta,17beta-diol disulfate 1 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 4-Androsten-3beta,17beta-diol disulfate 1 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