Standard Compound Records

Database Entry: cq_02958

2D-Structure

3D-Structure

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Basic Information

Name:2-Hydroxyestrone
Synonyms:2-Hydroxyestrone;362-06-1;C05298;(8S,9R,13S,14R)-2,3-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;HMDB00343;;2,3-Dihydroxyestra-1,3,5(10)-trien-17-one;Catecholestrone;2,3-dihydroxy-estra-1,3,5(10)-trien-17-one
Molecular Weight:286.36548
Formula:C18H22O3
CAS:362-06-1
Isomeric SMILES:C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)O)O
Canonical SMILES:CC12CCC3C(C1CCC2=O)CCC4=CC(=C(C=C34)O)O
InChI:InChI=1/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:0.0231 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):3.03 [Predicted by ALOGPS]; 3.693 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C05298
PubChem SID:7682
PubChem CID:440623
ChemIDplus:
CHEBI:
HMDB:|HMDB00343|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

HMDB_PREDICTED_HNMR: HMDB00343 ||

HMDB_PREDICTED_CNMR: HMDB00343 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1H201240N_AN_A2.83N_AN_AN_A
2H211341N_AN_A1.57N_AN_AN_A
3H221442N_AN_A1.63N_AN_AN_A
4C1332543,5,6,71118.7N_AN_AN_A
5C3261831,28,388115.0N_AN_AN_A
6C3271932,29,499113.5N_AN_AN_A
7C2352737,31,10,112234.2N_AN_AN_A
8C2342636,30,8,95535.7N_AN_AN_A
9C2372935,41,14,153325.7N_AN_AN_A
10C2362834,42,12,134421.7N_AN_AN_A
11C2383039,40,16,176626.2N_AN_AN_A
12C2393138,43,18,197732.7N_AN_AN_A
13C4312326,35,321010128.0N_AN_AN_A
14C4322427,31,401313135.5N_AN_AN_A
15C4282026,29,241515144.5N_AN_AN_A
16C4292127,28,251616144.0N_AN_AN_A
17C4302234,43,231717220.0N_AN_AN_A
18C3403220,38,32,41111148.1N_AN_AN_A
19C3413321,37,40,42121240.6N_AN_AN_A
20C3423422,36,41,43141450.1N_AN_AN_A
21C4433533,39,30,42181848.1N_AN_AN_A
22O241628,11919N_AN_AN_AN_A
23O251729,22020N_AN_AN_AN_A
24O2315302121N_AN_AN_AN_A
25H5533N_AN_A1.26N_AN_AN_A
26H6533N_AN_A1.26N_AN_AN_A
27H7533N_AN_A1.26N_AN_AN_A
28H10735N_AN_A2.8N_AN_AN_A
29H11735N_AN_A2.9N_AN_AN_A
30H8634N_AN_A2.01N_AN_AN_A
31H9634N_AN_A2.11N_AN_AN_A
32H14937N_AN_A1.435N_AN_AN_A
33H15937N_AN_A1.685N_AN_AN_A
34H12836N_AN_A1.855N_AN_AN_A
35H13836N_AN_A2.105N_AN_AN_A
36H161038N_AN_A1.605N_AN_AN_A
37H171038N_AN_A1.855N_AN_AN_A
38H181139N_AN_A1.515N_AN_AN_A
39H191139N_AN_A1.765N_AN_AN_A
40H3326N_AN_A6.31N_AN_AN_A
41H4427N_AN_A6.31N_AN_AN_A
42H1124N_AN_A9.83N_AN_AN_A
43H2225N_AN_A9.83N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00343||

C12N14 Mass data:286.156894572
C13N14 Mass data:304.217281653
C12N15 Mass data:286.156894572
C13N15 Mass data:304.217281653

Miscellanea

Order_Status:DONE
Organism:aci; atc; atu; baa; ban; bat; bba; bca; bcl; bcz; bja; bma; bme; bps; btk; cgb; cgl; cme; dar; ddha; dfru; dkla; dmgr; dncr; dtan; dyli; eath; egma; egra; ehvu; eles; emtr; epta; esbi; esof; estu; etae; evvi; ezma; map; mbo; mlo; mtc; mtu; nfa; pha; psp; rba; rsp; sco; sep; ser; sma; sme; ssp; tfu; tth; zmo; hsa; aau; abo; aha; aph; azo; bmf; bpm; bte; bxe; chu; ech; ecp; emte; fal; fra; fth; hch; hne; hso; ko; mav; msm; rde; reh; ret; reu; rha; rle; rme; saa; sab; afm; bay; bbt; bml; bmn; bmv; bpd; bpl; bra; cbd; dno; ftw; mfa; mms; ots; sen; ypi
Location:
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:
Comments: drug