Standard Compound Records

Database Entry: cq_00648

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Estradiol-17beta;beta-Estradiol;Estradiol
Synonyms:Estradiol-17beta;beta-Estradiol;Estradiol;1,3,5-Estratriene-3,17-beta-diol;17-beta-Estra-1,3,5(10)-triene-3,17-diol;17-beta-OH-estradiol;17-beta-OH-oestradiol;17-beta-Oestra-1,3,5(10)-triene-3,17-diol;17beta-Estradiol;17beta-Oestra-1,3,5(10)-triene-3,17-diol;3,17-Epidihydroxyestratriene;3,17-Epidihydroxyoestratriene;3,17-beta-Dihydroxy-1,3,5(10)-oestratriene;3,17-beta-Dihydroxyestra-1,3,5(10)-triene;3,17-beta-Dihydroxyoestra-1,3,5-triene;3,17-beta-Estradiol;3,17-beta-Oestradiol;3,17beta-Dihydroxyestra-1,3,5-triene;3,17beta-Dihydroxyoestra-1,3,5-triene;50-28-2;Aerodiol;Alora;Altrad;Aquadiol;Bardiol;Beta-estradiol;CCRIS 280;Climaderm;Climara;Climara Forte;Combipatch;Compudose;Compudose 200;Compudose 365;Corpagen;D-3,17-beta-Estradiol;D-3,17-beta-Oestradiol;D-3,17beta-Estradiol;D-3,17beta-Oestradiol;D-Estradiol;D-Oestradiol;Dermestril;Dihydrofollicular hormone;Dihydrofolliculin;Dihydromenformon;Dihydrotheelin;Dihydroxyestrin;Dihydroxyoestrin;Dimenformon;Diogyn;Diogynets;Divigel;E(sub 2);EINECS 200-023-8;ESTRADIOL;Encore;Estra-1,3,5(10)-triene-3,17-beta-diol;Estra-1,3,5(10)-triene-3,17-diol, (17beta)-;Estra-1,3,5(10)-triene-3,17beta-diol;Estrace;Estraderm;Estraderm MX;Estraderm TTS;Estraderm TTS 50;Estradiol [USAN:INN];Estradiol-17-beta;Estradiol-3,17beta;Estradiolo [DCIT];Estradiolum [INN];Estraldine;Estrapak 50;Estrasorb;Estreva;Estrifam;Estring;Estroclim 50;Estrodiolum [INN-Latin];Estrofem 2;Estrofem Forte;Estrogel;Estrogens, esterified;Estrovite;Evorel;Extrasorb;Femestral;Femogen;Fempatch;Femtran;Follicyclin;Ginedisc;Ginosedol;GynPolar;Gynergon;Gynestrel;Gynoestryl;HSDB 3589;Lamdiol;Macrodiol;Macrol;Menest;Menorest;Microdiol;NSC-9895;Nordicol;Oesclim;Oestergon;Oestra-1,3,5(10)-triene-3,17-beta-diol;Oestra-1,3,5(10)-triene-3,17beta-diol;Oestradiol;Oestradiol Berco;Oestradiol R;Oestradiol-17-beta;Oestradiol-17beta;Oestradiol-17beta and esters [Steroidal oestrogens];Oestradiolum;Oestroglandol;Oestrogynal;Ovahormon;Ovasterol;Ovastevol;Ovociclina;Ovocyclin;Ovocycline;Perlatanol;Primofol;Profoliol;Progynon;Progynon DH;Progynon-DH;SK-Estrogens;Sandrena Gel;Sisare Gel;Syndiol;Systen;Theelin, dihydro-;Tradelia;Trial SAT;Trocosone;Vagifem;Vivelle;Zerella;Zumenon;alpha-Estradiol;(8S,9R,13S,14R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;HMDB00151;;(+)-3,17b-Estradiol;(17b)-Estra-1,3,5(10)-triene-3,17-diol;13b-Methyl-1,3,5(10)-gonatriene-3,17b-ol;17b-Estradiol;17b-Oestradiol;3,17b-Dihydroxyestra-1,3,5(10)-triene;3,17b-Estradiol;Agofollin;Amnestrogen;Epiestriol 50;Estra-1,3,5(10)-triene-3,17b-diol;Estradot;Estring Vaginal Ring;Estroclim;Estrogel HBF;Gelestra;Oestra-1,3,5(10)-triene-3,17b-diol;Oestrogel;Ovocylin;Profoliol B;Sandrena 1;b-Estradiol;dihydro-Theelin;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Molecular Weight:272.38196
Formula:C18H24O2
CAS:50-28-2
Isomeric SMILES:C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O
Canonical SMILES:CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O
InChI:InChI=1/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
Experimental Water Solubility:0.0036 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.022 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):4.01 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):3.57 [Predicted by ALOGPS]; 4.2 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00951
PubChem SID:148536
PubChem CID:5757
ChemIDplus:000050282
CHEBI:16469
HMDB:|HMDB00151|
PDB Component ID:|ESR||EST|
MetaCyc ID:|CPD-352|
UM-BBD ID:
BMRB ID:|beta_estradiol|

NMR related

MMCD Experimental_NMR: expnmr_00656 ||

HMDB_PREDICTED_HNMR: HMDB00151 ||

HMDB_PREDICTED_CNMR: HMDB00151 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1H221441N_AN_A2.83N_AN_AN_A
2H231542N_AN_A1.57N_AN_AN_A
3H241643N_AN_A1.4N_AN_AN_A
4C1332544,6,7,81116.4N_AN_AN_A
5C3271928,30,333113.0N_AN_AN_A
6C3282027,32,455127.5N_AN_AN_A
7C3292130,31,51010113.5N_AN_AN_A
8C2342636,31,9,102234.2N_AN_AN_A
9C2352738,40,11,127730.9N_AN_AN_A
10C2362834,42,13,144426.3N_AN_AN_A
11C2383035,43,17,186623.3N_AN_AN_A
12C2372939,41,15,168827.0N_AN_AN_A
13C2393137,44,19,209931.8N_AN_AN_A
14C4302227,29,251212155.5N_AN_AN_A
15C4322428,31,411313134.0N_AN_AN_A
16C4312329,34,321111135.5N_AN_AN_A
17C3403235,44,26,21171781.7N_AN_AN_A
18C3413322,37,32,42141448.4N_AN_AN_A
19C3423423,36,41,43151538.6N_AN_AN_A
20C3433524,38,42,44161651.1N_AN_AN_A
21C4443633,39,40,43181845.9N_AN_AN_A
22O251730,11919N_AN_AN_AN_A
23O261840,22020N_AN_AN_AN_A
24H6633N_AN_A1.16N_AN_AN_A
25H7633N_AN_A1.16N_AN_AN_A
26H8633N_AN_A1.16N_AN_AN_A
27H9734N_AN_A2.8N_AN_AN_A
28H10734N_AN_A2.9N_AN_AN_A
29H11835N_AN_A1.535N_AN_AN_A
30H12835N_AN_A1.785N_AN_AN_A
31H13936N_AN_A1.435N_AN_AN_A
32H14936N_AN_A1.685N_AN_AN_A
33H171138N_AN_A1.345N_AN_AN_A
34H181138N_AN_A1.595N_AN_AN_A
35H151037N_AN_A1.605N_AN_AN_A
36H161037N_AN_A1.855N_AN_AN_A
37H191239N_AN_A1.235N_AN_AN_A
38H201239N_AN_A1.485N_AN_AN_A
39H211340N_AN_A3.22N_AN_AN_A
40H3327N_AN_A6.4N_AN_AN_A
41H4428N_AN_A6.84N_AN_AN_A
42H5529N_AN_A6.48N_AN_AN_A
43H1125N_AN_A9.83N_AN_AN_A
44H2226N_AN_A4.81N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00151||

C12N14 Mass data:272.177630015
C13N14 Mass data:290.238017095
C12N15 Mass data:272.177630015
C13N15 Mass data:290.238017095

Miscellanea

Order_Status:DONE
Organism:aci; ago; ana; atc; ath; atu; ava; baa; ban; bar; bat; bba; bca; bce; bcl; bcz; bja; bld; bli; bma; bme; bps; bsu; btk; bur; cal; cdi; cel; cgb; cgl; cme; daga; dame; dar; dbmo; dcbr; dcin; ddha; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dtan; dtni; dyli; eath; ebna; ecsi; egar; egma; egra; ehan; ehvu; elco; ele; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; gvi; hsa; lic; lil; map; mbo; mlo; mmu; mtc; mtu; nfa; nph; oih; pha; pma; pmm; pmt; psp; pub; rba; rno; rpa; rsp; sco; sep; ser; sil; sma; sme; ssp; syn; syw; tfu; tth; ttj; vfi; zmo; aau; abo; aeh; aha; ape; aph; azo; bmf; bpm; bta; bte; btl; bxe; chu; dre; ech; ecp; ecsv; eles; emte; espu; fal; fra; fth; gfo; hch; hne; hso; hwa; ko; mav; msm; mxa; osa; pmi; pol; ptr; rde; reh; ret; reu; rha; rle; rme; saa; sab; sru; sye; syg; tcx; ter; afm; bay; bbt; bml; bmn; bmv; bpd; bpl; bra; cbd; cfa; dno; ftw; gga; mfa; mms; ots; pic; sen; spu; ssc; tet; xtr; ypi
Location:Fridge C UW Box 1 I1
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:|cq_17533||cq_17479||cq_01564|
Comments: drug