Standard Compound Records

Database Entry: cq_16625

2D-Structure

3D-Structure

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Basic Information

Name:3-Deoxyestrone;Adopron;Estra-1,3,5(10)-trien-17-one
Synonyms:3-Deoxyestrone;Adopron;Estra-1,3,5(10)-trien-17-one
Molecular Weight:254.36668
Formula:C18H22O
CAS:53-45-2
Isomeric SMILES:[H]C1=C([H])C2=C(C([H])=C1[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C(=O)C([H])([H])C([H])([H])[C@@]4([H])[C@]3([H])C([H])([H])C2([H])[H])C([H])([H])[H]
Canonical SMILES:
InChI:InChI=1/C18H22O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h2-5,14-16H,6-11H2,1H3/t14-,15-,16+,18+/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):3.96 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C14972
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
1C3403239,41,34,22161650.1N_AN_AN_A
2C3393140,38,35,21151540.6N_AN_AN_A
3C4413340,37,28,31181848.1N_AN_AN_A
4C2342640,32,12,138821.7N_AN_AN_A
5C3383039,30,36,20141447.8N_AN_AN_A
6C2352739,33,14,157725.7N_AN_AN_A
7C2372941,36,18,19111132.7N_AN_AN_A
8C4282041,32,231717220.0N_AN_AN_A
9C1312341,5,6,71118.7N_AN_AN_A
10C2322434,28,8,99935.7N_AN_AN_A
11C4302238,29,271313141.5N_AN_AN_A
12C2362838,37,16,17101026.2N_AN_AN_A
13C2332535,29,10,116633.9N_AN_AN_A
14C4292130,26,331212134.0N_AN_AN_A
15C3271930,25,455126.5N_AN_AN_A
16C3261829,24,344128.0N_AN_AN_A
17C3251727,24,233125.5N_AN_AN_A
18C3241626,25,122126.0N_AN_AN_A
19H221440N_AN_A1.63N_AN_AN_A
20H211339N_AN_A1.57N_AN_AN_A
21H201238N_AN_A2.83N_AN_AN_A
22O2315281919N_AN_AN_AN_A
23H12834N_AN_A1.855N_AN_AN_A
24H13834N_AN_A2.105N_AN_AN_A
25H14935N_AN_A1.435N_AN_AN_A
26H15935N_AN_A1.685N_AN_AN_A
27H181137N_AN_A1.515N_AN_AN_A
28H191137N_AN_A1.765N_AN_AN_A
29H5531N_AN_A1.26N_AN_AN_A
30H6531N_AN_A1.26N_AN_AN_A
31H7531N_AN_A1.26N_AN_AN_A
32H8632N_AN_A2.01N_AN_AN_A
33H9632N_AN_A2.11N_AN_AN_A
34H161036N_AN_A1.605N_AN_AN_A
35H171036N_AN_A1.855N_AN_AN_A
36H10733N_AN_A2.8N_AN_AN_A
37H11733N_AN_A2.9N_AN_AN_A
38H4427N_AN_A6.91N_AN_AN_A
39H3326N_AN_A7.01N_AN_AN_A
40H2225N_AN_A6.91N_AN_AN_A
41H1124N_AN_A6.93N_AN_AN_A

Mass Spectra related

C12N14 Mass data:254.167065328
C13N14 Mass data:272.227452409
C12N15 Mass data:254.167065328
C13N15 Mass data:272.227452409

Miscellanea

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