Standard Compound Records

Database Entry: cq_04593

2D-Structure

3D-Structure

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Basic Information

Name:Epiandrosterone
Synonyms:Epiandrosterone;481-29-8;C07635;(3R,5R,8S,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;HMDB00365;;3b-Androsterone;3-Epiandrosterone;3b-Hydroxy-17-oxo-5a-androstane;3b-Hydroxy-5a-androstan-17-one;3b-Hydroxy-5a-androstane-17-one;3b-Hydroxyandrostan-17-one;3b-Hydroxyetioallocholan-17-one;3b-OH-5a-Androstane-17-one;5a-Androstan-3b-ol-17-one;5a-Androstane-3b-ol-17-one;Isoandrosterone;d-Epiandrosterone;epi-Androsterone;iso-Androsterone;trans-Androsterone;(3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,
Molecular Weight:290.4403
Formula:C19H30O2
CAS:481-29-8
Isomeric SMILES:C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O
Canonical SMILES:CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O
InChI:InChI=1/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1
Experimental Water Solubility:0.0202 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.00641 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):3.71 [Predicted by ALOGPS]; 4.3 [Predicted by PubChem via XLOGP]; 3.07 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C07635
PubChem SID:9837
PubChem CID:441302
ChemIDplus:
CHEBI:
HMDB:|HMDB00365|
PDB Component ID:
MetaCyc ID:|3-ALPHA-HYDROXY-5-BETA-ANDROSTAN-17-ONE|
UM-BBD ID:
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HNMR: HMDB00365||

HMDB_PREDICTED_HNMR: HMDB00365 ||

HMDB_PREDICTED_CNMR: HMDB00365 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3473449,48,40,28141437.6N_AN_AN_A
2C3493647,51,41,30161652.0N_AN_AN_A
3C3483547,50,38,29151551.1N_AN_AN_A
4C2402747,39,16,174427.3N_AN_AN_A
5C4513849,46,44,35181845.0N_AN_AN_A
6C2412849,42,18,198821.8N_AN_AN_A
7C4503748,42,33,34191948.1N_AN_AN_A
8C2382548,36,12,135521.7N_AN_AN_A
9C2392640,46,14,153327.3N_AN_AN_A
10C3463351,39,43,27121237.6N_AN_AN_A
11C2443151,37,24,259932.5N_AN_AN_A
12C1352251,5,6,71120.7N_AN_AN_A
13C2422941,50,20,21101033.7N_AN_AN_A
14C4332050,36,311717220.0N_AN_AN_A
15C1342150,2,3,42218.7N_AN_AN_A
16C2362338,33,8,96635.7N_AN_AN_A
17C2433046,45,22,23111137.9N_AN_AN_A
18C2372444,45,10,117732.4N_AN_AN_A
19O3118332121N_AN_AN_AN_A
20C3453243,37,32,26131371.1N_AN_AN_A
21O321945,12020N_AN_AN_AN_A
22H281547N_AN_A1.41N_AN_AN_A
23H301749N_AN_A1.4N_AN_AN_A
24H291648N_AN_A1.63N_AN_AN_A
25H271446N_AN_A1.41N_AN_AN_A
26H16840N_AN_A1.275N_AN_AN_A
27H17840N_AN_A1.525N_AN_AN_A
28H18941N_AN_A1.275N_AN_AN_A
29H19941N_AN_A1.525N_AN_AN_A
30H12638N_AN_A1.855N_AN_AN_A
31H13638N_AN_A2.105N_AN_AN_A
32H14739N_AN_A1.275N_AN_AN_A
33H15739N_AN_A1.525N_AN_AN_A
34H241244N_AN_A1.235N_AN_AN_A
35H251244N_AN_A1.485N_AN_AN_A
36H5335N_AN_A1.16N_AN_AN_A
37H6335N_AN_A1.16N_AN_AN_A
38H7335N_AN_A1.16N_AN_AN_A
39H201042N_AN_A1.515N_AN_AN_A
40H211042N_AN_A1.765N_AN_AN_A
41H2234N_AN_A1.26N_AN_AN_A
42H3234N_AN_A1.26N_AN_AN_A
43H4234N_AN_A1.26N_AN_AN_A
44H8436N_AN_A2.01N_AN_AN_A
45H9436N_AN_A2.11N_AN_AN_A
46H221143N_AN_A1.425N_AN_AN_A
47H231143N_AN_A1.675N_AN_AN_A
48H10537N_AN_A1.465N_AN_AN_A
49H11537N_AN_A1.715N_AN_AN_A
50H261345N_AN_A3.17N_AN_AN_A
51H1132N_AN_A4.81N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00365||

C12N14 Mass data:290.224580207
C13N14 Mass data:309.288322125
C12N15 Mass data:290.224580207
C13N15 Mass data:309.288322125

Miscellanea

Order_Status:DONE
Organism:hsa
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:|cq_00374||cq_17482||cq_02538|
Comments: