Standard Compound Records

Database Entry: cq_00481

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanate;Cholate;3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid;Cholic acid
Synonyms:3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanate;Cholate;3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid;Cholic acid;10321-98-9;116-68-7;134353-30-3;17-beta-(1-Methyl-3-carboxypropyl)etiocholane-3alpha,7alpha,12alpha-triol;3,7,12-Trihydroxy-cholan-24-oic acid (3-alpha,5-beta,7-alpha,12-alpha);3,7,12-Trihydroxycholan-24-oic acid, (3alpha,5beta,7alpha,12alpha)-;3,7,12-Trihydroxycholanic acid;3-alpha,7-alpha,12-alpha-Trihydroxy-5-beta-cholan-24-oic acid;3-alpha,7-alpha,12-alpha-Trihydroxycholansaeure [German];4-10-00-02072 (Beilstein Handbook Reference);5beta-Cholan-24-oic acid, 3alpha,7alpha,12alpha-trihydroxy-;81-25-4;BRN 2822009;CCRIS 1626;CHOLIC ACID;Cholalic acid;Cholalin;Cholan-24-oic acid, 3,7,12-trihydroxy-, (3-alpha,5-beta,7-alpha,12-alpha)- (9CI);Cholan-24-oic acid, 3,7,12-trihydroxy-, (3alpha,5beta,7alpha,12alpha)-;Cholic acid, 5beta-;Cholsaeure [German];Colalin;Colalin (VAN);EINECS 201-337-8;HSDB 982;NSC-6135;4-[(3R,5R,7R,8S,9R,10S,12R,13R,14R,17S)-3,7,12-trihydroxy-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;HMDB00619;
Molecular Weight:408.5714
Formula:C24H40O5
CAS:10321-98-9;116-68-7;134353-30-3;81-25-4
Isomeric SMILES:CC(CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
Canonical SMILES:CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
InChI:InChI=1/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16+,17-,18-,19+,20-,22-,23-,24+/m0/s1
Experimental Water Solubility:0.175 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.0725 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):2.02 [RODA,A ET AL. (1990)]
Predicted LogP(octanol-water):2.26 [Predicted by ALOGPS]; 4.1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00695
PubChem SID:149655
PubChem CID:6676
ChemIDplus:000081254
CHEBI:16359
HMDB:|HMDB00619|
PDB Component ID:|CHD|
MetaCyc ID:|CHOLATE|
UM-BBD ID:
BMRB ID:|cholic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00664 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00619||

HMDB_EXPERIMENTAL_HSQC: HMDB00619||

HMDB_PREDICTED_HNMR: HMDB00619 ||

HMDB_PREDICTED_CNMR: HMDB00619 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3675265,66,60,40222241.4N_AN_AN_A
2C3655067,69,54,38171744.2N_AN_AN_A
3C3665167,68,58,39181840.2N_AN_AN_A
4C3604567,57,44,33191976.5N_AN_AN_A
5C4695465,64,61,49242447.5N_AN_AN_A
6C2543965,53,22,236624.8N_AN_AN_A
7C4685366,63,55,48232337.3N_AN_AN_A
8C2584366,61,30,31121229.5N_AN_AN_A
9C2574260,63,28,29111137.4N_AN_AN_A
10O442960,32626N_AN_AN_AN_A
11C3644969,53,62,37161649.8N_AN_AN_A
12C3614669,58,45,34202079.5N_AN_AN_A
13C1493469,11,12,133310.0N_AN_AN_A
14C2533854,64,20,215528.6N_AN_AN_A
15C3634868,57,56,36141435.3N_AN_AN_A
16C2554068,52,24,259932.5N_AN_AN_A
17C1483368,8,9,102216.1N_AN_AN_A
18C3624764,51,47,35131335.5N_AN_AN_A
19O453061,42727N_AN_AN_AN_A
20C2564163,59,26,27101037.4N_AN_AN_A
21C2523755,59,18,198830.9N_AN_AN_A
22C2513662,50,16,174430.9N_AN_AN_A
23C1473262,5,6,71119.1N_AN_AN_A
24C3594456,52,43,32151571.4N_AN_AN_A
25C2503551,46,14,157733.9N_AN_AN_A
26O432859,22525N_AN_AN_AN_A
27C4463150,42,412121177.5N_AN_AN_A
28O422746,12828N_AN_AN_AN_A
29O4126462928N_AN_AN_AN_A
30H402567N_AN_A1.49N_AN_AN_A
31H382365N_AN_A1.4N_AN_AN_A
32H392466N_AN_A1.4N_AN_AN_A
33H362163N_AN_A1.41N_AN_AN_A
34H331860N_AN_A3.16N_AN_AN_A
35H221254N_AN_A1.345N_AN_AN_A
36H231254N_AN_A1.595N_AN_AN_A
37H301658N_AN_A1.425N_AN_AN_A
38H311658N_AN_A1.675N_AN_AN_A
39H281557N_AN_A1.425N_AN_AN_A
40H291557N_AN_A1.675N_AN_AN_A
41H372264N_AN_A1.47N_AN_AN_A
42H341961N_AN_A3.15N_AN_AN_A
43H11749N_AN_A1.16N_AN_AN_A
44H12749N_AN_A1.16N_AN_AN_A
45H13749N_AN_A1.16N_AN_AN_A
46H201153N_AN_A1.345N_AN_AN_A
47H211153N_AN_A1.595N_AN_AN_A
48H241355N_AN_A1.235N_AN_AN_A
49H251355N_AN_A1.485N_AN_AN_A
50H8648N_AN_A1.16N_AN_AN_A
51H9648N_AN_A1.16N_AN_AN_A
52H10648N_AN_A1.16N_AN_AN_A
53H352062N_AN_A1.64N_AN_AN_A
54H261456N_AN_A1.425N_AN_AN_A
55H271456N_AN_A1.675N_AN_AN_A
56H181052N_AN_A1.465N_AN_AN_A
57H191052N_AN_A1.715N_AN_AN_A
58H16951N_AN_A1.52N_AN_AN_A
59H17951N_AN_A1.52N_AN_AN_A
60H5547N_AN_A1.06N_AN_AN_A
61H6547N_AN_A1.06N_AN_AN_A
62H7547N_AN_A1.06N_AN_AN_A
63H321759N_AN_A3.17N_AN_AN_A
64H14850N_AN_A2.23N_AN_AN_A
65H15850N_AN_A2.23N_AN_AN_A
66H3344N_AN_A4.81N_AN_AN_A
67H4445N_AN_A4.81N_AN_AN_A
68H2243N_AN_A4.81N_AN_AN_A
69H1142N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00619||

C12N14 Mass data:408.287574394
C13N14 Mass data:432.368090502
C12N15 Mass data:408.287574394
C13N15 Mass data:432.368090502

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; bta; chu; cpf; cpr; ftf; ftl; ko; lsa; lsl; mmu; mst; ptr; rle; rno; rpb; rpc; saa; sab; syg; afer243159; asp62977; babo262698; bbac264462; bbro518; bfra295405; blic279010; blon206672; bmal243160; bmel359391; bpar519; bper520; bsui204722; bthe226186; ceff196164; cper1502; ctep194439; hinf71421; hpy; laci272621; lmon265669; lpla220668; lpne272624; mace188937; mlot381; mtbrv; noce323261; nwin323098; oihe182710; saur282458; saur282459; spom246200; vfis312309; cfa; dsy; ftn; llm; lre; rpd; sdn; sun; xau
Location:Fridge C UW Box 1 G6
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:|cq_10614||cq_10605||cq_10584||cq_01016||cq_10526||cq_10589||cq_02695||cq_10840||cq_10610||cq_10655||cq_10573|
Comments: