1.0 2020-03-10 17:03:29 UTC 2020-05-11 20:43:07 UTC BMDB0096239 BMDB96239 16alpha-Hydroxy DHEA 3-sulfate 16a-Hydroxydehydroepiandrosterone 3-sulfate 16a-Hydroxydehydroepiandrosterone 3-sulfuric acid 16a-Hydroxydehydroepiandrosterone 3-sulphate 16a-Hydroxydehydroepiandrosterone 3-sulphuric acid 16alpha-Hydroxydehydroepiandrosterone 3-sulfuric acid 16alpha-Hydroxydehydroepiandrosterone 3-sulphate 16alpha-Hydroxydehydroepiandrosterone 3-sulphuric acid 16α-Hydroxydehydroepiandrosterone 3-sulfate 16α-hydroxydehydroepiandrosterone 3-sulfuric acid 16α-Hydroxydehydroepiandrosterone 3-sulphate 16α-hydroxydehydroepiandrosterone 3-sulphuric acid (3b)-16a-Hydroxy-17-oxoandrost-5-en-3-yl sulfate (3b)-16a-Hydroxy-17-oxoandrost-5-en-3-yl sulfuric acid (3b)-16a-Hydroxy-17-oxoandrost-5-en-3-yl sulphate (3b)-16a-Hydroxy-17-oxoandrost-5-en-3-yl sulphuric acid (3b,16a)-16-Hydroxy-17-oxoandrost-5-en-3-yl sulfate (3b,16a)-16-Hydroxy-17-oxoandrost-5-en-3-yl sulfuric acid (3b,16a)-16-Hydroxy-17-oxoandrost-5-en-3-yl sulphate (3b,16a)-16-Hydroxy-17-oxoandrost-5-en-3-yl sulphuric acid (3beta)-16alpha-Hydroxy-17-oxoandrost-5-en-3-yl sulfate (3beta)-16alpha-Hydroxy-17-oxoandrost-5-en-3-yl sulfuric acid (3beta)-16alpha-Hydroxy-17-oxoandrost-5-en-3-yl sulphate (3beta)-16alpha-Hydroxy-17-oxoandrost-5-en-3-yl sulphuric acid (3beta,16alpha)-16-Hydroxy-17-oxoandrost-5-en-3-yl sulfate (3beta,16alpha)-16-Hydroxy-17-oxoandrost-5-en-3-yl sulfuric acid (3beta,16alpha)-16-Hydroxy-17-oxoandrost-5-en-3-yl sulphate (3beta,16alpha)-16-Hydroxy-17-oxoandrost-5-en-3-yl sulphuric acid (3β)-16α-Hydroxy-17-oxoandrost-5-en-3-yl sulfate (3β)-16α-hydroxy-17-oxoandrost-5-en-3-yl sulfuric acid (3β)-16α-Hydroxy-17-oxoandrost-5-en-3-yl sulphate (3β)-16α-hydroxy-17-oxoandrost-5-en-3-yl sulphuric acid (3β,16α)-16-Hydroxy-17-oxoandrost-5-en-3-yl sulfate (3β,16α)-16-hydroxy-17-oxoandrost-5-en-3-yl sulfuric acid (3β,16α)-16-Hydroxy-17-oxoandrost-5-en-3-yl sulphate (3β,16α)-16-hydroxy-17-oxoandrost-5-en-3-yl sulphuric acid 16a-Hydroxy-DHEA 3-sulfate 16a-Hydroxy-DHEA 3-sulfuric acid 16a-Hydroxy-DHEA 3-sulphate 16a-Hydroxy-DHEA 3-sulphuric acid 16alpha-Hydroxy-DHEA 3-sulfate 16alpha-Hydroxy-DHEA 3-sulfuric acid 16alpha-Hydroxy-DHEA 3-sulphate 16alpha-Hydroxy-DHEA 3-sulphuric acid 16α-Hydroxy-DHEA 3-sulfate 16α-hydroxy-DHEA 3-sulfuric acid 16α-Hydroxy-DHEA 3-sulphate 16α-hydroxy-DHEA 3-sulphuric acid 3b-Sulfooxy-16a-hydroxyandrost-5-en-17-one 3b-Sulphooxy-16a-hydroxyandrost-5-en-17-one 3beta-Sulfooxy-16alpha-hydroxyandrost-5-en-17-one 3beta-Sulphooxy-16alpha-hydroxyandrost-5-en-17-one 3β-Sulfooxy-16α-hydroxyandrost-5-en-17-one 3β-sulphooxy-16α-hydroxyandrost-5-en-17-one (3beta,16alpha)-16-Hydroxy-3-(sulfooxy)androst-5-en-17-one (3β,16α)-16-Hydroxy-3-(sulfooxy)androst-5-en-17-one 16alpha-Hydroxy DHEA 3-sulfate 16alpha-Hydroxy DHEA 3-sulphate 16alpha-Hydroxy DHEA sulfate 16alpha-Hydroxy DHEA sulphate 16alpha-Hydroxy-DHEA sulfate 16alpha-Hydroxy-DHEA sulphate 16alpha-Hydroxydehydroepiandrosterone 3-sulfate 16alpha-Hydroxydehydroisoandrosterone sulfate 16alpha-Hydroxydehydroisoandrosterone sulphate 16alpha-OH DHEAS 16alpha-OH-DHEA-3S 16alpha-OH-DHEA-S 16alpha-OH-DHEAS 16α-Hydroxy DHEA 3-sulfate 16α-Hydroxy DHEA 3-sulphate 16α-Hydroxy DHEA sulfate 16α-Hydroxy DHEA sulphate 16α-Hydroxy-DHEA sulfate 16α-Hydroxy-DHEA sulphate 16α-Hydroxydehydroisoandrosterone sulfate 16α-Hydroxydehydroisoandrosterone sulphate 16α-OH DHEAS 16α-OH-DHEA-3S 16α-OH-DHEA-S 16α-OH-DHEAS 3beta,16alpha-Dihydroxy-5-androsten-17-one 3-sulfate 3beta,16alpha-Dihydroxy-5-androsten-17-one 3-sulphate 3β,16α-Dihydroxy-5-androsten-17-one 3-sulfate 3β,16α-Dihydroxy-5-androsten-17-one 3-sulphate (3beta,16alpha)-3,16-Dihydroxyandrost-5-en-17-one sulfate (3beta,16alpha)-3,16-Dihydroxyandrost-5-en-17-one sulphate (3β,16α)-3,16-Dihydroxyandrost-5-en-17-one sulfate (3β,16α)-3,16-Dihydroxyandrost-5-en-17-one sulphate 3b,16a-Dihydroxyandrostenone sulfate 3b,16a-Dihydroxyandrostenone sulphate 3beta,16alpha-Dihydroxyandrost-5-en-17-one sulfate 3beta,16alpha-Dihydroxyandrost-5-en-17-one sulphate 3beta,16alpha-Dihydroxyandrostenone sulfate 3beta,16alpha-Dihydroxyandrostenone sulphate 3β,16α-Dihydroxyandrost-5-en-17-one sulfate 3β,16α-Dihydroxyandrost-5-en-17-one sulphate 3β,16α-Dihydroxyandrostenone sulfate 3β,16α-Dihydroxyandrostenone sulphate C19H28O6S 384.49 384.160659796 [(1S,2R,5S,10R,11S,13R,15S)-13-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid [(1S,2R,5S,10R,11S,13R,15S)-13-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid [H][C@@]12C[C@@H](O)C(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OS(O)(=O)=O InChI=1S/C19H28O6S/c1-18-7-5-12(25-26(22,23)24)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)21/h3,12-16,20H,4-10H2,1-2H3,(H,22,23,24)/t12-,13+,14-,15-,16+,18-,19-/m0/s1 ALBNSVAJDFJRKQ-DNKQKWOHSA-N belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Sulfated steroids Sulfated steroids 16-alpha-hydroxysteroids 17-oxosteroids Alkyl sulfates Androstane steroids Cyclic alcohols and derivatives Delta-5-steroids Hydrocarbon derivatives Ketones Organic oxides Secondary alcohols Sulfuric acid monoesters 16-alpha-hydroxysteroid 16-hydroxysteroid 17-oxosteroid Alcohol Aliphatic homopolycyclic compound Alkyl sulfate Androstane-skeleton Carbonyl group Cyclic alcohol Delta-5-steroid Hydrocarbon derivative Hydroxysteroid Ketone Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organooxygen compound Oxosteroid Secondary alcohol Sulfate-ester Sulfated steroid skeleton Sulfuric acid ester Sulfuric acid monoester Aliphatic homopolycyclic compounds Sulfates logp 0.12 ALOGPS logs -3.64 ALOGPS logp 2.55 ChemAxon pka_strongest_acidic -1.4 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac [(1S,2R,5S,10R,11S,13R,15S)-13-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid ChemAxon average_mass 384.49 ChemAxon mono_mass 384.160659796 ChemAxon smiles [H][C@@]12C[C@@H](O)C(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OS(O)(=O)=O ChemAxon formula C19H28O6S ChemAxon inchi InChI=1S/C19H28O6S/c1-18-7-5-12(25-26(22,23)24)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)21/h3,12-16,20H,4-10H2,1-2H3,(H,22,23,24)/t12-,13+,14-,15-,16+,18-,19-/m0/s1 ChemAxon inchikey ALBNSVAJDFJRKQ-DNKQKWOHSA-N ChemAxon polar_surface_area 100.9 ChemAxon refractivity 96.14 ChemAxon polarizability 40.69 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 36664 Specdb::CMs 48985 Specdb::CMs 133839 Specdb::CMs 141573 Specdb::NmrOneD 253488 Specdb::NmrOneD 253489 Specdb::NmrOneD 253490 Specdb::NmrOneD 253491 Specdb::NmrOneD 253492 Specdb::NmrOneD 253493 Specdb::NmrOneD 253494 Specdb::NmrOneD 253495 Specdb::NmrOneD 253496 Specdb::NmrOneD 253497 Specdb::NmrOneD 253498 Specdb::NmrOneD 253499 Specdb::NmrOneD 253500 Specdb::NmrOneD 253501 Specdb::NmrOneD 253502 Specdb::NmrOneD 253503 Specdb::NmrOneD 253504 Specdb::NmrOneD 253505 Specdb::NmrOneD 253506 Specdb::NmrOneD 253507 Specdb::MsMs 915388 Specdb::MsMs 915389 Specdb::MsMs 915390 Specdb::MsMs 963826 Specdb::MsMs 963827 Specdb::MsMs 963828 Specdb::MsMs 2795162 Specdb::MsMs 2795163 Specdb::MsMs 2795164 Specdb::MsMs 2886509 Specdb::MsMs 2886510 Specdb::MsMs 2886511 Placenta Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 FDB034847 20848951 24850136 87774