Standard Compound Records

Database Entry: cq_00328

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Estrone;3-Hydroxy-1,3,5(10)-estratrien-17-one
Synonyms:Estrone;3-Hydroxy-1,3,5(10)-estratrien-17-one;1,3,5(10)-Estratrien-3-ol-17-one;1,3,5(10)-Oestratrien-3-ol-17-one;3-08-00-01171 (Beilstein Handbook Reference);3-Hydroxy-17-keto-estra-1,3,5-triene;3-Hydroxy-17-keto-oestra-1,3,5-triene;3-Hydroxy-oestra-1,3,5(10)-trien-17-one;3-Hydroxyestra-1,3,5(10)-trien-17-one;3-Hydroxyestra-1,3,5(10)-triene-17-one;37242-41-4;53-16-7;Aquacrine;BRN 1915077;CCRIS 285;Crinovaryl;Cristallovar;Crystogen;Destrone;Disynformon;E(sub 1);EINECS 200-164-5;ESTRONE;Endofolliculina;Estra-1,3,5(10)-trien-17-one, 3-hydroxy-;Estron;Estrona [INN-Spanish];Estrona [Spanish];Estrone [USAN:INN];Estrone-A;Estronum [INN-Latin];Estrovarin;Estrugenone;Estrusol;Fem-O-Gen;Femestrone injection;Femidyn;Folikrin;Folipex;Folisan;Follestrine;Follestrol;Follicular hormone;Folliculin;Folliculine;Folliculine benzoate;Follicunodis;Glandubolin;HSDB 3324;Hiestrone;Hormestrin;Hormofollin;Hormovarine;Kestrone;Ketodestrin;Ketohydroxy-estratriene;Ketohydroxyestrin;Ketohydroxyoestrin;Kolpon;Menagen;Menformon;Mestronaq;NSC 9699;Oestrin;Oestroform;Oestrone;Oestrone [Steroidal oestrogens];Oestronum;Oestroperos;Ovex (tablets);Ovifollin;Perlatan;Solliculin;Theelin;Thelestrin;Thelykinin;Thynestron;Tokokin;Unden;Unden (pharmaceutical);Unden (pharmaceutical) (VAN);Wynestron;delta-1,3,5-Estratrien-3beta-ol-17-one;delta-1,3,5-Oestratrien-3beta-ol-17-one;delta-1,3,5-estratrien-3-beta-ol-17-one;delta-1,3,5-oestratrien-3-beta-ol-17-one;(8S,9R,13S,14R)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;HMDB00145;;(+)-Estrone;3-Hydroxyoestra-1,3,5(10)-trien-17-one;D1,3,5(10)-Estratrien-3-ol-17-one;3-hydroxy-Estra-1,3,5(10)-trien-17-one
Molecular Weight:270.36608
Formula:C18H22O2
CAS:37242-41-4;53-16-7
Isomeric SMILES:C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O
Canonical SMILES:CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O
InChI:InChI=1/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
Experimental Water Solubility:0.03 mg/mL [MERCK INDEX (1996)]
Predicted Water Solubility:0.00392 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):3.13 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):4.03 [Predicted by ALOGPS]; 3.6 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00468
PubChem SID:148674
PubChem CID:5870
ChemIDplus:000053167
CHEBI:17263
HMDB:|HMDB00145|
PDB Component ID:
MetaCyc ID:|ESTRONE|
UM-BBD ID:
BMRB ID:|estrone|

NMR related

MMCD Experimental_NMR: expnmr_00572 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00145||

HMDB_PREDICTED_HNMR: HMDB00145 ||

HMDB_PREDICTED_CNMR: HMDB00145 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1H201239N_AN_A2.83N_AN_AN_A
2H211340N_AN_A1.57N_AN_AN_A
3H221441N_AN_A1.63N_AN_AN_A
4C1322442,5,6,71118.7N_AN_AN_A
5C3251726,28,233113.0N_AN_AN_A
6C3261825,31,355127.5N_AN_AN_A
7C3271928,30,41010113.5N_AN_AN_A
8C2342636,30,10,112234.2N_AN_AN_A
9C2332535,29,8,97735.7N_AN_AN_A
10C2362834,40,14,154425.7N_AN_AN_A
11C2352733,41,12,136621.7N_AN_AN_A
12C2372938,39,16,178826.2N_AN_AN_A
13C2383037,42,18,199932.7N_AN_AN_A
14C4282025,27,241212155.5N_AN_AN_A
15C4312326,30,391313134.0N_AN_AN_A
16C4302227,34,311111135.5N_AN_AN_A
17C4292133,42,231717220.0N_AN_AN_A
18C3393120,37,31,40141447.8N_AN_AN_A
19C3403221,36,39,41151540.6N_AN_AN_A
20C3413322,35,40,42161650.1N_AN_AN_A
21C4423432,38,29,41181848.1N_AN_AN_A
22O241628,11919N_AN_AN_AN_A
23O2315292020N_AN_AN_AN_A
24H5532N_AN_A1.26N_AN_AN_A
25H6532N_AN_A1.26N_AN_AN_A
26H7532N_AN_A1.26N_AN_AN_A
27H10734N_AN_A2.8N_AN_AN_A
28H11734N_AN_A2.9N_AN_AN_A
29H8633N_AN_A2.01N_AN_AN_A
30H9633N_AN_A2.11N_AN_AN_A
31H14936N_AN_A1.435N_AN_AN_A
32H15936N_AN_A1.685N_AN_AN_A
33H12835N_AN_A1.855N_AN_AN_A
34H13835N_AN_A2.105N_AN_AN_A
35H161037N_AN_A1.605N_AN_AN_A
36H171037N_AN_A1.855N_AN_AN_A
37H181138N_AN_A1.515N_AN_AN_A
38H191138N_AN_A1.765N_AN_AN_A
39H2225N_AN_A6.4N_AN_AN_A
40H3326N_AN_A6.84N_AN_AN_A
41H4427N_AN_A6.48N_AN_AN_A
42H1124N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:270.16197995
C13N14 Mass data:288.222367031
C12N15 Mass data:270.16197995
C13N15 Mass data:288.222367031

Miscellanea

Order_Status:DONE
Organism:aci; ago; ana; atc; ath; atu; ava; baa; ban; bar; bat; bba; bca; bce; bcl; bcz; bfs; bja; bld; bli; bma; bme; bpe; bps; bsu; bth; btk; bur; cal; cdi; cef; cel; cgb; cgl; cme; cne; cps; daga; dame; dar; dbmo; dcbr; dcin; dcnb; ddha; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dtan; dtni; dyli; eath; ebna; ecc; ece; e; j; eco; ecs; ecsi; egar; egma; egra; ehan; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; ftu; gvi; hsa; lic; lil; mac; map; mba; mbo; mlo; mma; mmu; mtc; mtu; nfa; nph; oih; pae; pfl; pha; pma; pmm; pmt; ppu; psp; pub; rba; reu; rno; rpa; rsp; sco; sec; sep; ser; sil; s; a; sme; spo; ssp; stm; syn; syw; tfu; tth; ttj; vfi; vpa; vvu; vvy; zmo; aau; abo; aeh; aha; ape; aph; azo; bfr; bmf; bpm; bta; bte; btl; bxe; cfa; chu; dre; ech; eci; ecp; ecsv; emte; espu; fal; fra; ftf; fth; gfo; hch; hne; hso; hwa; ko; mav; msm; mxa; osa; pfo; pmi; pol; ptr; rde; reh; ret; rha; rle; rme; saa; sab; sma; sru; ssc; sye; syg; tcx; ter; afm; ani; aor; bay; bbt; bml; bmn; bmv; bpd; bpl; bra; cbd; dno; ftw; gga; mbb; mfa; mms; mpt; ots; pap; pic; rci; sen; spu; sun; tet; xtr; ypi
Location:Fridge C UW Box 1 D5
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: drug