Standard Compound Records

Database Entry: cq_10670

2D-Structure

3D-Structure

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Basic Information

Name:6-Ketoestriol
Synonyms:6-Oxo-16a,17b-estriol;6-Oxoestratriol;6-Oxoestriol;(16a,17b)-3,16,17-trihydroxy- Estra-1,3,5(10)-trien-6-one;6-Ketoestriol;(16a,17b) 3,16,17-trihydroxy-Estra-1,3,5(10) -trien-6-one;HMDB00530;;(16a,17b)-3,16,17-trihydroxy-Estra-1,3,5(10)-trien-6-one;(16a,17b) 3,16,17-trihydroxy-Estra-1,3,5(10)-trien-6-one
Molecular Weight:302.36488
Formula:C18H22O4
CAS:7323-86-6
Isomeric SMILES:
Canonical SMILES:
InChI:InChI=1/C18H22O4/c1-18-5-4-11-10-3-2-9(19)6-13(10)15(20)7-12(11)14(18)8-16(21)17(18)22/h2-3,6,11-12,14,16-17,19,21-22H,4-5,7-8H2,1H3/t11-,12-,14+,16-,17+,18+/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:0.397 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.63 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:|HMDB00530|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

HMDB_PREDICTED_CNMR: HMDB00530 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4312524,27,2999155.5N_AN_AN_A
2O241831,11919N_AN_AN_AN_A
3C3272131,28,422120.0N_AN_AN_A
4C3282227,33,533128.0N_AN_AN_A
5C3292331,32,666114.0N_AN_AN_A
6C4322629,30,331313133.5N_AN_AN_A
7C4302432,35,231515197.0N_AN_AN_A
8C2352930,42,10,117741.9N_AN_AN_A
9C3423635,43,41,21121239.2N_AN_AN_A
10C3433742,38,44,22141444.7N_AN_AN_A
11C2383243,39,16,178830.3N_AN_AN_A
12C3393338,25,40,18161675.7N_AN_AN_A
13O251939,22121N_AN_AN_AN_A
14C3403439,26,44,19171791.0N_AN_AN_A
15O262040,32222N_AN_AN_AN_A
16C4443840,43,34,37181839.4N_AN_AN_A
17C1342844,7,8,91116.7N_AN_AN_A
18C2373144,36,14,155532.1N_AN_AN_A
19C2363037,41,12,134426.7N_AN_AN_A
20C3413536,42,33,20111148.2N_AN_AN_A
21C4332741,28,321010136.5N_AN_AN_A
22O2317302020N_AN_AN_AN_A
23H201441N_AN_A2.71N_AN_AN_A
24H211542N_AN_A2.34N_AN_AN_A
25H221643N_AN_A1.4N_AN_AN_A
26H1124N_AN_A9.83N_AN_AN_A
27H4427N_AN_A6.83N_AN_AN_A
28H5528N_AN_A7.04N_AN_AN_A
29H6629N_AN_A7.28N_AN_AN_A
30H10835N_AN_A2.385N_AN_AN_A
31H11835N_AN_A2.635N_AN_AN_A
32H161138N_AN_A1.495N_AN_AN_A
33H171138N_AN_A1.745N_AN_AN_A
34H181239N_AN_A3.32N_AN_AN_A
35H2225N_AN_A4.81N_AN_AN_A
36H191340N_AN_A3.3N_AN_AN_A
37H3326N_AN_A4.81N_AN_AN_A
38H7734N_AN_A1.16N_AN_AN_A
39H8734N_AN_A1.16N_AN_AN_A
40H9734N_AN_A1.16N_AN_AN_A
41H141037N_AN_A1.235N_AN_AN_A
42H151037N_AN_A1.485N_AN_AN_A
43H12936N_AN_A1.605N_AN_AN_A
44H13936N_AN_A1.855N_AN_AN_A

Mass Spectra related

C12N14 Mass data:302.151809195
C13N14 Mass data:320.212196275
C12N15 Mass data:302.151809195
C13N15 Mass data:320.212196275

Miscellanea

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