Standard Compound Records

Database Entry: cq_02596

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:3alpha,12alpha-Dihydroxy-5beta-cholanate;Deoxycholic acid;Deoxycholate;3alpha,12alpha-Dihydroxy-5beta-cholanic acid
Synonyms:3alpha,12alpha-Dihydroxy-5beta-cholanate;Deoxycholic acid;Deoxycholate;3alpha,12alpha-Dihydroxy-5beta-cholanic acid;17-beta-(1-Methyl-3-carboxypropyl)-etiocholane-3-alpha,12-alpha-diol;3,12-Dihydroxycholan-24-oic acid, (3alpha,5beta,12alpha)-;3,12-Dihydroxycholanic acid;3-alpha,12-alpha-Dihydroxy-5-beta-cholan-24-oic acid;3-alpha,12-alpha-Dihydroxy-5-beta-cholanoic acid;3-alpha,12-alpha-Dihydroxycholansaeure [German];302-95-4;3alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid;4-10-00-01608 (Beilstein Handbook Reference);5-beta-Cholan-24-oic acid, 3-alpha,12-alpha-dihydroxy-;5-beta-Deoxycholic acid;5beta-Cholan-24-oic acid, 3alpha,12alpha-dihydroxy-;5beta-Cholan-24-oic acid, 3alpha,12alpha-dihydroxy- (8CI);71888-65-8;7alpha-Deoxycholic acid;83-44-3;BRN 3219882;CCRIS 1627;Cholan-24-oic acid, 3,12-dihydroxy-, (3-alpha,5-beta,12-alpha)- (9CI);Cholan-24-oic acid, 3,12-dihydroxy-, (3alpha,5beta,12alpha)-;Cholan-24-oic, 3,12-dihydroxy-(3alpha,5beta,12alpha)-;Choleic acid;Cholerebic;Cholic acid, deoxy-;Cholorebic;DEOXYCHOLIC ACID;Degalol;Deoxy cholic acid;Deoxycholatic acid;Desoxycholic acid;Desoxycholsaeure [German];Dihydroxycholanoic acid;Droxolan;EINECS 201-478-5;HSDB 293;NSC 8797;Pyrochol;Septochol;l7-beta-(1-Methyl-3-carboxypropyl)-etiocholane-3-alpha,12-alpha-diol;4-[(3R,5R,8S,9R,10S,12R,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;HMDB00626;HMDB00659;
Molecular Weight:392.572
Formula:C24H40O4
CAS:302-95-4;71888-65-8;83-44-3
Isomeric SMILES:CC(CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
Canonical SMILES:CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
InChI:InChI=1/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19-,20-,21-,23-,24+/m0/s1
Experimental Water Solubility:0.0436 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.0179 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):3.50 [RODA,A ET AL. (1990)]
Predicted LogP(octanol-water):3.30 [Predicted by ALOGPS]; 5.8 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C04483
PubChem SID:149725
PubChem CID:6742
ChemIDplus:000083443
CHEBI:28834
HMDB:|HMDB00626|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HNMR: HMDB00626||

HMDB_EXPERIMENTAL_HSQC: HMDB00626||

HMDB_PREDICTED_HNMR: HMDB00626 ||

HMDB_PREDICTED_CNMR: HMDB00626 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3634765,66,53,37171735.9N_AN_AN_A
2C3654963,68,55,39191950.4N_AN_AN_A
3C3665063,67,58,40202046.4N_AN_AN_A
4C2533763,52,21,226632.0N_AN_AN_A
5C4685265,64,60,48242447.2N_AN_AN_A
6C2553965,54,25,268824.5N_AN_AN_A
7C4675166,62,56,47232337.0N_AN_AN_A
8C2584266,60,31,32131329.2N_AN_AN_A
9C2523653,62,19,205528.9N_AN_AN_A
10C3644868,54,61,38181849.8N_AN_AN_A
11C3604468,58,44,34212179.5N_AN_AN_A
12C1483268,10,11,123310.0N_AN_AN_A
13C2543855,64,23,247728.6N_AN_AN_A
14C3624667,52,57,36151541.5N_AN_AN_A
15C2564067,51,27,28111132.5N_AN_AN_A
16C1473167,7,8,92216.1N_AN_AN_A
17C3614564,50,46,35141435.5N_AN_AN_A
18O442860,32626N_AN_AN_AN_A
19C2574162,59,29,30121237.1N_AN_AN_A
20C2513556,59,17,18101030.9N_AN_AN_A
21C2503461,49,15,164430.9N_AN_AN_A
22C1463061,4,5,61119.1N_AN_AN_A
23C3594357,51,43,33161671.4N_AN_AN_A
24C2493350,45,13,149933.9N_AN_AN_A
25O432759,22525N_AN_AN_AN_A
26C4452949,42,412222177.5N_AN_AN_A
27O422645,12727N_AN_AN_AN_A
28O4125452827N_AN_AN_AN_A
29H372163N_AN_A1.41N_AN_AN_A
30H392365N_AN_A1.4N_AN_AN_A
31H402466N_AN_A1.4N_AN_AN_A
32H362062N_AN_A1.41N_AN_AN_A
33H211153N_AN_A1.275N_AN_AN_A
34H221153N_AN_A1.525N_AN_AN_A
35H251355N_AN_A1.345N_AN_AN_A
36H261355N_AN_A1.595N_AN_AN_A
37H311658N_AN_A1.425N_AN_AN_A
38H321658N_AN_A1.675N_AN_AN_A
39H191052N_AN_A1.275N_AN_AN_A
40H201052N_AN_A1.525N_AN_AN_A
41H382264N_AN_A1.47N_AN_AN_A
42H341860N_AN_A3.15N_AN_AN_A
43H10648N_AN_A1.16N_AN_AN_A
44H11648N_AN_A1.16N_AN_AN_A
45H12648N_AN_A1.16N_AN_AN_A
46H231254N_AN_A1.345N_AN_AN_A
47H241254N_AN_A1.595N_AN_AN_A
48H271456N_AN_A1.235N_AN_AN_A
49H281456N_AN_A1.485N_AN_AN_A
50H7547N_AN_A1.16N_AN_AN_A
51H8547N_AN_A1.16N_AN_AN_A
52H9547N_AN_A1.16N_AN_AN_A
53H351961N_AN_A1.64N_AN_AN_A
54H291557N_AN_A1.425N_AN_AN_A
55H301557N_AN_A1.675N_AN_AN_A
56H17951N_AN_A1.465N_AN_AN_A
57H18951N_AN_A1.715N_AN_AN_A
58H15850N_AN_A1.52N_AN_AN_A
59H16850N_AN_A1.52N_AN_AN_A
60H4446N_AN_A1.06N_AN_AN_A
61H5446N_AN_A1.06N_AN_AN_A
62H6446N_AN_A1.06N_AN_AN_A
63H331759N_AN_A3.17N_AN_AN_A
64H13749N_AN_A2.23N_AN_AN_A
65H14749N_AN_A2.23N_AN_AN_A
66H3344N_AN_A4.81N_AN_AN_A
67H2243N_AN_A4.81N_AN_AN_A
68H1142N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00626||

C12N14 Mass data:392.292659772
C13N14 Mass data:416.37317588
C12N15 Mass data:392.292659772
C13N15 Mass data:416.37317588

Miscellanea

Order_Status:DONE
Organism:aci; atc; atu; baa; ban; bar; bat; bba; bbr; bca; bce; bcz; bfs; blo; bmb; bme; bms; bpa; bpe; btk; cpe; dps; efa; ftu; lac; ljo; lmf; lmo; lpf; lpl; lpn; lpp; map; mlo; nwi; pfl; rpa; vfi; hsa; bfr; bmf; chu; cpf; cpr; ftf; ftl; ko; lsa; lsl; mst; rle; rpb; rpc; saa; sab; syg; dsy; ftn; llm; lre; rpd; sdn; sun; xau
Location:Fridge C UW Box 3 J1
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:|cq_10641||cq_17562||cq_10554||cq_10599||cq_13058||cq_10619|
Comments: