Standard Compound Records

Database Entry: cq_00842

2D-Structure

3D-Structure

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Basic Information

Name:3beta-Hydroxyandrost-5-en-17-one;Dehydroepiandrosterone;Dehydroisoandrosterone;DHA;DHEA
Synonyms:3beta-Hydroxyandrost-5-en-17-one;Dehydroepiandrosterone;Dehydroisoandrosterone;DHA;DHEA;(3-beta)-3-Hydroxyandrost-5-en-17-one;17-Chetovis;17-Hormoforin;3-beta-Hydroxy-5-androsten-17-one;4-08-00-00994 (Beilstein Handbook Reference);5,6-Dehydroisoandrosterone;5,6-Dehydroisoandrostorone;5,6-Didehydroisoandrosterone;5-Dehydroepiandrosterone;53-43-0;Andrestenol;Androst-5-en-17-one, 3-beta-hydroxy-;Androst-5-en-17-one, 3-hydroxy-, (3-beta)- (9CI);Androst-5-en-17-one, 3-hydroxy-, (3beta)-;Androst-5-en-17-one, 3beta-hydroxy- (8CI);Androstenolone;BRN 2058110;CCRIS 3277;Caswell No. 051F;Diandron;Diandrone;EINECS 200-175-5;EPA Pesticide Chemical Code 126510;Epiandrosterone, 5-dehydro-;NSC 9896;PRASTERONE;Prasterona [INN-Spanish];Prasterone [INN];Prasteronum [INN-Latin];Prestara;Psicosterone;trans-Dehydroandrosterone;(3S,8S,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;HMDB00077;;(+)-Dehydroisoandrosterone;(3beta)-3-hydroxy-Androst-5-en-17-one;(3beta,16alpha)-3,16-dihydroxy-androst-5-en-17-one;16-Hydroxydehydroepiandrosterone;16alpha-Hydroxydehydroisoandrosterone;3-Hydroxyandrost-5-en-17-one;3-beta-Hydroxyandrost-5-en-17-one;3b-Hydroxy-D5-androsten-17-one;3b-Hydroxyandrost-5-en-17-one;3b-Hydroxyandrost-5-ene-17-one;3b-hydroxy-Androst-5-en-17-one;3beta-Hydroxy-D5-androsten-17-one;3beta-Hydroxyandrost-5-ene-17-one;3beta-hydroxy-5-androsten-17-one;3beta-hydroxy-Androst-5-en-17-one;5-Androsten-3-beta-ol-17-one;5-Androsten-3B-ol-17-one;5-Androsten-3beta-ol-17-one;5-dehydro-Epiandrosterone;AND;Androst-5-ene-3b-ol-17-one;Androst-5-ene-3beta-ol-17-one;Androsten-3beta-ol-17-one;Astenile;D5-Androsten-3b-ol-17-one;D5-Androsten-3beta-ol-17-one;Deandros;Dehydro-epi-androsterone;Delta5-androsten-3-beta-ol-17-one;Hydroxyandrostenone;Prasterona;Prasteronum;Siscelar plus;dehydroepiandrosterone for biochemistry;hydroxy-androst-5-en-17-one;trans-de-hydroandrosterone;3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
Molecular Weight:288.42442
Formula:C19H28O2
CAS:53-43-0
Isomeric SMILES:C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C
Canonical SMILES:CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C
InChI:InChI=1/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
Experimental Water Solubility:0.0635 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.0438 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):3.23 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):3.53 [Predicted by ALOGPS]; 3 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C01227
PubChem SID:148684
PubChem CID:5881
ChemIDplus:000053430
CHEBI:28689
HMDB:|HMDB00077|
PDB Component ID:|AND|
MetaCyc ID:|DEHYDRO-EPIANDROSTERONE-SULFATE||3-BETA-HYDROXYANDROST-5-EN-17-ONE|
UM-BBD ID:
BMRB ID:|trans_dehydroandrosterone|

NMR related

MMCD Experimental_NMR: expnmr_00679 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00077||

HMDB_EXPERIMENTAL_HSQC: HMDB00077||

HMDB_PREDICTED_HNMR: HMDB00077 ||

HMDB_PREDICTED_CNMR: HMDB00077 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4493733,47,42,35181837.7N_AN_AN_A
2C4483646,32,43,34191948.2N_AN_AN_A
3C4332149,31,381212141.0N_AN_AN_A
4C3473549,45,41,28161650.2N_AN_AN_A
5C3463448,45,40,27151551.2N_AN_AN_A
6C3453347,46,37,26141433.9N_AN_AN_A
7C3311933,37,233122.0N_AN_AN_A
8C4322048,36,291717220.0N_AN_AN_A
9C2433148,41,23,24101033.8N_AN_AN_A
10C2372545,31,11,124429.3N_AN_AN_A
11C2412947,43,19,208821.9N_AN_AN_A
12C2423049,39,21,229930.0N_AN_AN_A
13C2402846,36,17,185521.8N_AN_AN_A
14C2382633,44,13,14111141.8N_AN_AN_A
15C2362432,40,9,106635.7N_AN_AN_A
16O2917322121N_AN_AN_AN_A
17C2392742,44,15,167731.7N_AN_AN_A
18C3443238,39,30,25131371.6N_AN_AN_A
19C1352349,6,7,81123.2N_AN_AN_A
20C1342248,3,4,52218.7N_AN_AN_A
21O301844,12020N_AN_AN_AN_A
22H261445N_AN_A1.45N_AN_AN_A
23H271546N_AN_A1.63N_AN_AN_A
24H281647N_AN_A1.44N_AN_AN_A
25H231243N_AN_A1.515N_AN_AN_A
26H241243N_AN_A1.765N_AN_AN_A
27H11637N_AN_A1.795N_AN_AN_A
28H12637N_AN_A2.045N_AN_AN_A
29H191041N_AN_A1.275N_AN_AN_A
30H201041N_AN_A1.525N_AN_AN_A
31H211142N_AN_A1.125N_AN_AN_A
32H221142N_AN_A1.375N_AN_AN_A
33H17940N_AN_A1.855N_AN_AN_A
34H18940N_AN_A2.105N_AN_AN_A
35H13738N_AN_A1.985N_AN_AN_A
36H14738N_AN_A2.235N_AN_AN_A
37H9536N_AN_A2.01N_AN_AN_A
38H10536N_AN_A2.11N_AN_AN_A
39H15839N_AN_A1.315N_AN_AN_A
40H16839N_AN_A1.565N_AN_AN_A
41H251344N_AN_A3.25N_AN_AN_A
42H6435N_AN_A1.26N_AN_AN_A
43H7435N_AN_A1.26N_AN_AN_A
44H8435N_AN_A1.26N_AN_AN_A
45H3334N_AN_A1.26N_AN_AN_A
46H4334N_AN_A1.26N_AN_AN_A
47H5334N_AN_A1.26N_AN_AN_A
48H2231N_AN_A5.37N_AN_AN_A
49H1130N_AN_A4.81N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00077||

C12N14 Mass data:288.208930143
C13N14 Mass data:307.272672061
C12N15 Mass data:288.208930143
C13N15 Mass data:307.272672061

Miscellanea

Order_Status:DONE
Organism:ago; ana; ath; ava; baa; ban; bar; bat; bca; bce; bcl; bcz; bja; bld; bli; bsu; btk; bur; cdi; dcgr; dcin; dcnb; ddha; dfru; dkla; dkwa; dmgr; dncr; dsba; dsmi; dspd; dtni; dyli; eath; ebna; ecsi; egar; egma; egra; ehan; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; gvi; hsa; lic; lil; map; mlo; mmu; noc; nph; nwi; oih; pma; pmm; pmt; pub; rba; rno; rpa; sil; sme; syn; syw; tth; ttj; vfi; aeh; ape; azo; bma; bpm; bps; bta; bte; btl; cch; dre; fal; gfo; hwa; ko; mav; msm; mxa; osa; pmi; pol; ptr; rde; reh; ret; reu; rha; rme; rru; sru; ssc; sye; syg; tcx; ter; human; afm; ani; aor; bbt; bra; cfa; fps; gga; llm; pic; sen; spu; syr; syx
Location:Fridge C UW Box 2 A2
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:
Comments: drug