Standard Compound Records

Database Entry: cq_02883

2D-Structure

3D-Structure

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Basic Information

Name:Estriol;1,3,5(10)-Estratriene-3,16-alpha,17beta-triol
Synonyms:Estriol;1,3,5(10)-Estratriene-3,16-alpha,17beta-triol;(16alpha,17beta)-Estra-1,3,5(10)-triene-3,16,17-triol;(16alpha,17beta)-Oestra-1,3,5(10)-triene-3,16,17-triol;1,3,5-Estratriene-3beta,16alpha,17beta-triol;1,3,5-Oestratriene-3beta,16alpha,17beta-triol;16-alpha,17-beta-Estriol;16-alpha,17-beta-Oestriol;16-alpha-Hydroxyestradiol;16-alpha-Hydroxyoestradiol;16alpha,17beta-Estriol;16alpha,17beta-Oestriol;16alpha-Hydroxy-17beta-estradiol;16alpha-Hydroxyestradiol;16alpha-Hydroxyoestradiol;3,16-alpha,17-beta-Estriol;3,16-alpha,17-beta-Oestriol;3,16-alpha,17-beta-Trihydroxy-delta-1,3,5-estratriene;3,16-alpha,17-beta-Trihydroxy-delta-1,3,5-oestratriene;3,16-alpha,17-beta-Trihydroxyestra-1,3,5(10)-triene;3,16-alpha,17-beta-Trihydroxyoestra-1,3,5(10)-triene;3,16alpha,17beta-Estriol;3,16alpha,17beta-Trihydroxy-1,3,5(10)-estratriene;3,16alpha,17beta-Trihydroxy-delta-1,3,5-oestratriene;4-06-00-07550 (Beilstein Handbook Reference);50-27-1;A 13610;Aacifemine;BRN 2508172;CCRIS 284;Destriol;Deuslon-A;EINECS 200-022-2;ESTRIOL;Estra-1,3,5(10)-trien-3,16alpha,17beta-triol;Estra-1,3,5(10)-triene-3,16,17-triol, (16alpha,17beta)-;Estra-1,3,5(10)-triene-3,16alpha,17beta-triol;Estratriol;Estriol [USAN:JAN];Estriol, unconjugated;Estriolo [Italian];Follicular hormone hydrate;Gynaesan;HSDB 3590;Hemostyptanon;Holin;Hormomed;Hormonin;Klimoral;NSC-12169;OE3;Oestra-1,3,5(10)-triene-3,16-alpha,17-beta-triol;Oestra-1,3,5(10)-triene-3,16alpha,17beta-triol;Oestratriol;Oestriol;Oestriol [Steroidal oestrogens];Oestriolum;Orestin;Orgastyptin;Ortho-Gynest;Overstin;Ovestin;Ovestrion;Stiptanon;Synapause;Theelol;Thulol;Tridestrin;Trihydroxyestrin;Trihydroxyoestrin;Triodurin;Triovex;(8S,9R,13S,14R,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol;HMDB00153;;13b-Methyl-1,3,5(10)-gonatriene-3,16a,17b-triol;16a,17b-Estriol;16a-Estriol;16a-Hydroxyestradiol;3,16a,17b-Estriol;3,16a,17b-Trihydroxyestra-1,3,5(10)-triene;3,16alpha,17beta-Trihydroxyestra-1,3,5(10)-triene;Colpogyn;Colpovister;Deuslon A;Estra-1,3,5(10)-triene-3,16a,17b-triol;Estriel;Gynasan;Holin V;Incurin;Klimax E;Oekolp;Ovesterin;Ovestinon;Ovo-Vinces;(8S,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
Molecular Weight:288.38136
Formula:C18H24O3
CAS:50-27-1
Isomeric SMILES:C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O
Canonical SMILES:CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O
InChI:InChI=1/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:0.441 mg/mL [MEYLAN,WM et al. (1996)]; 0.117 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):2.45 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):2.54 [Predicted by ALOGPS]; 3.6 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C05141
PubChem SID:148535
PubChem CID:5756
ChemIDplus:000050271
CHEBI:27974
HMDB:|HMDB00153|
PDB Component ID:|ESL|
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

HMDB_PREDICTED_HNMR: HMDB00153 ||

HMDB_PREDICTED_CNMR: HMDB00153 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1H221542N_AN_A2.83N_AN_AN_A
2H231643N_AN_A1.57N_AN_AN_A
3H241744N_AN_A1.4N_AN_AN_A
4C1342745,7,8,91116.7N_AN_AN_A
5C3282129,31,433113.0N_AN_AN_A
6C3292228,33,555127.5N_AN_AN_A
7C3302331,32,688113.5N_AN_AN_A
8C2352836,32,10,112234.2N_AN_AN_A
9C2362935,43,12,134426.3N_AN_AN_A
10C2373038,42,14,156627.0N_AN_AN_A
11C2383137,45,16,177732.1N_AN_AN_A
12C2393240,44,18,199930.6N_AN_AN_A
13C4312428,30,251111155.5N_AN_AN_A
14C4332629,32,421212134.0N_AN_AN_A
15C4322530,35,331010135.5N_AN_AN_A
16C3403339,41,26,20161675.7N_AN_AN_A
17C3413440,45,27,21171791.0N_AN_AN_A
18C3423522,37,33,43131348.4N_AN_AN_A
19C3433623,36,42,44141438.9N_AN_AN_A
20C3443724,39,43,45151544.9N_AN_AN_A
21C4453834,38,41,44181839.7N_AN_AN_A
22O251831,11919N_AN_AN_AN_A
23O261940,22020N_AN_AN_AN_A
24O272041,32121N_AN_AN_AN_A
25H7734N_AN_A1.16N_AN_AN_A
26H8734N_AN_A1.16N_AN_AN_A
27H9734N_AN_A1.16N_AN_AN_A
28H10835N_AN_A2.8N_AN_AN_A
29H11835N_AN_A2.9N_AN_AN_A
30H12936N_AN_A1.435N_AN_AN_A
31H13936N_AN_A1.685N_AN_AN_A
32H141037N_AN_A1.605N_AN_AN_A
33H151037N_AN_A1.855N_AN_AN_A
34H161138N_AN_A1.235N_AN_AN_A
35H171138N_AN_A1.485N_AN_AN_A
36H181239N_AN_A1.495N_AN_AN_A
37H191239N_AN_A1.745N_AN_AN_A
38H201340N_AN_A3.32N_AN_AN_A
39H211441N_AN_A3.3N_AN_AN_A
40H4428N_AN_A6.4N_AN_AN_A
41H5529N_AN_A6.84N_AN_AN_A
42H6630N_AN_A6.48N_AN_AN_A
43H1125N_AN_A9.83N_AN_AN_A
44H2226N_AN_A4.81N_AN_AN_A
45H3327N_AN_A4.81N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00153||

C12N14 Mass data:288.172544637
C13N14 Mass data:306.232931717
C12N15 Mass data:288.172544637
C13N15 Mass data:306.232931717

Miscellanea

Order_Status:DONE
Organism:aci; atc; atu; ava; baa; ban; bat; bba; bca; bcl; bcz; bja; bma; bme; bps; btk; bur; cal; cel; cgb; cgl; cme; daga; dame; dar; dbmo; dcbr; dcin; ddha; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dtan; dtni; dyli; eath; ecsi; egar; egma; egra; ehvu; elco; eles; elsa; emtr; eosa; epba; epta; esbi; esof; estu; etae; evvi; ezma; hsa; map; mbo; mlo; mmu; mtc; mtu; nfa; pha; psp; rba; rno; rsp; sco; sep; ser; sma; sme; ssp; tfu; tth; zmo; aau; abo; aha; aph; azo; bmf; bpm; bta; bte; bxe; chu; dre; ech; ecp; ecsv; emte; espu; fal; fra; fth; hch; hne; hso; ko; mav; msm; ptr; rde; reh; ret; reu; rha; rle; rme; saa; sab; afm; bay; bbt; bml; bmn; bmv; bpd; bpl; bra; cbd; cfa; dno; ftw; gga; mfa; mms; ots; pic; sen; spu; tet; xtr; ypi
Location:Fridge C UW Box 4 A5
Isomer:
Salt:
Data Source:kegg;hmdb;pdb
Similar Structure:|cq_10613||cq_10560||cq_10553|
Comments: drug