Standard Compound Records

Database Entry: cq_16222

2D-Structure

3D-Structure

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Basic Information

Name:11-Ketoetiocholanolone;3alpha-Hydroxy-5beta-androstane-11,17-dione
Synonyms:11-Ketoetiocholanolone;3alpha-Hydroxy-5beta-androstane-11,17-dione
Molecular Weight:304.42382
Formula:C19H28O3
CAS:739-27-5
Isomeric SMILES:[H]O[C@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C(=O)C([H])([H])[C@@]4(C(=O)C([H])([H])C([H])([H])[C@@]4([H])[C@]3([H])C([H])([H])C([H])([H])[C@]2([H])C1([H])[H])C([H])([H])[H]
Canonical SMILES:
InChI:InChI=1/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12-,13+,14+,17-,18+,19+/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:0.06 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.70 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C14552
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2382644,43,12,137732.1N_AN_AN_A
2C3443238,42,31,24121271.1N_AN_AN_A
3C2423044,46,20,219937.6N_AN_AN_A
4C3463442,50,40,26111137.1N_AN_AN_A
5C4503846,43,45,35181838.7N_AN_AN_A
6C2433150,38,22,238832.0N_AN_AN_A
7C2402846,41,16,173327.0N_AN_AN_A
8C2412940,47,18,194426.8N_AN_AN_A
9C3473541,45,48,27131337.2N_AN_AN_A
10C3453347,50,32,25171758.2N_AN_AN_A
11C3483647,49,39,28141449.5N_AN_AN_A
12C4493748,37,33,34191949.9N_AN_AN_A
13C2372549,32,10,11101048.0N_AN_AN_A
14C4322037,45,291515211.5N_AN_AN_A
15C2392748,36,14,155521.4N_AN_AN_A
16C2362439,33,8,96635.1N_AN_AN_A
17C4332136,49,301616220.0N_AN_AN_A
18H251345N_AN_A2.27N_AN_AN_A
19H281648N_AN_A1.98N_AN_AN_A
20H271547N_AN_A1.64N_AN_AN_A
21C1342249,2,3,42218.2N_AN_AN_A
22O3018332222N_AN_AN_AN_A
23O311944,12020N_AN_AN_AN_A
24H261446N_AN_A1.41N_AN_AN_A
25C1352350,5,6,71120.2N_AN_AN_A
26O2917322121N_AN_AN_AN_A
27H12638N_AN_A1.465N_AN_AN_A
28H13638N_AN_A1.715N_AN_AN_A
29H241244N_AN_A3.17N_AN_AN_A
30H201042N_AN_A1.425N_AN_AN_A
31H211042N_AN_A1.675N_AN_AN_A
32H221143N_AN_A1.235N_AN_AN_A
33H231143N_AN_A1.485N_AN_AN_A
34H16840N_AN_A1.275N_AN_AN_A
35H17840N_AN_A1.525N_AN_AN_A
36H18941N_AN_A1.275N_AN_AN_A
37H19941N_AN_A1.525N_AN_AN_A
38H10537N_AN_A2.295N_AN_AN_A
39H11537N_AN_A2.545N_AN_AN_A
40H14739N_AN_A1.855N_AN_AN_A
41H15739N_AN_A2.105N_AN_AN_A
42H8436N_AN_A2.01N_AN_AN_A
43H9436N_AN_A2.11N_AN_AN_A
44H2234N_AN_A1.26N_AN_AN_A
45H3234N_AN_A1.26N_AN_AN_A
46H4234N_AN_A1.26N_AN_AN_A
47H1131N_AN_A4.81N_AN_AN_A
48H5335N_AN_A1.16N_AN_AN_A
49H6335N_AN_A1.16N_AN_AN_A
50H7335N_AN_A1.16N_AN_AN_A

Mass Spectra related

C12N14 Mass data:304.203844765
C13N14 Mass data:323.267586683
C12N15 Mass data:304.203844765
C13N15 Mass data:323.267586683

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:|cq_16340|
Comments: