Standard Compound Records

Database Entry: cq_01560

2D-Structure

3D-Structure

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Basic Information

Name:Chenodeoxycholate;Chenodeoxycholic acid;3alpha,7alpha-Dihydroxy-5beta-cholanic acid;Chenodiol
Synonyms:Chenodeoxycholate;Chenodeoxycholic acid;3alpha,7alpha-Dihydroxy-5beta-cholanic acid;Chenodiol;3-alpha,7-alpha-Dihydroxy-5-beta-cholan-24-oic acid;3-alpha,7-alpha-Dihydroxycholanic acid;3-alpha,7-alpha-Dihydroxycholansaeure [German];3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic acid;474-25-9;5-beta-Cholan-24-oic acid, 3-alpha,7-alpha-dihydroxy-;7-alpha-Hydroxylithocholic acid;Acide chenodeoxycholique [INN-French];Acido chenodeoxicholico [INN-Spanish];Acidum chenodeoxycholicum [INN-Latin];Anthropodeoxycholic acid;Anthropodesoxycholic acid;Anthropododesoxycholic acid;CCRIS 2195;CHENODEOXYCHOLIC ACID;Chendol;Chenic acid;Chenix;Chenodesoxycholic acid;Chenodesoxycholsaeure [German];Chenodiol [USAN];Cholan-24-oic acid, 3,7-dihydroxy-, (3-alpha,5-beta,7-alpha)- (9CI);Cholan-24-oic acid, 3,7-dihydroxy-, (3alpha,5beta,7alpha)-;EINECS 207-481-8;Gallodesoxycholic acid;(4R)-4-[(3R,5R,7R,8R,9R,10S,13R,14R,17S)-3,7-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;HMDB00518;HMDB00545;;(+)-chenodeoxycholate;(+)-chenodeoxycholic acid;(3a,5b,7a)-3,7-dihydroxy-cholan-24-oate;(3a,5b,7a)-3,7-dihydroxy-cholan-24-oic acid;(3a,5b,7b)-3,7-dihydroxy-cholan-24-oate;(3a,5b,7b)-3,7-dihydroxy-cholan-24-oic acid;3a,7a-dihydroxy-5b,14a,17b-cholanate;3a,7a-dihydroxy-5b,14a,17b-cholanic acid;3a,7a-dihydroxy-5b-cholan-24-oate;3a,7a-dihydroxy-5b-cholan-24-oic acid;3a,7a-dihydroxy-5b-cholanate;3a,7a-dihydroxy-5b-cholanic acid;3a,7b-dihydroxy-5b-cholan-24-oate;3a,7b-dihydroxy-5b-cholan-24-oic acid;3b,7a-dihydroxy-5b-cholan-24-oate;3b,7a-dihydroxy-5b-cholan-24-oic acid;7a-Hydroxy-desoxycholsaeure;Chenodesoxycholsaeure;ursodeoxycholate;ursodeoxycholic acid;ursolate;ursolic acid;(4R)-4-[(3R,5S,7R,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4
Molecular Weight:392.572
Formula:C24H40O4
CAS:474-25-9
Isomeric SMILES:C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
Canonical SMILES:CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
InChI:InChI=1/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
Experimental Water Solubility:0.0899 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.0202 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):4.15 [SANGSTER (1993)]
Predicted LogP(octanol-water):3.01 [Predicted by ALOGPS]; 4.9 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C02528
PubChem SID:153371
PubChem CID:10133
ChemIDplus:000474259
CHEBI:16755
HMDB:|HMDB00518|
PDB Component ID:
MetaCyc ID:|CHENODEOXYCHOLATE|
UM-BBD ID:
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HNMR: HMDB00518||

HMDB_EXPERIMENTAL_HSQC: HMDB00518||

HMDB_PREDICTED_HNMR: HMDB00518 ||

HMDB_PREDICTED_CNMR: HMDB00518 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4685264,63,56,48242446.5N_AN_AN_A
2C4675165,62,55,47232337.0N_AN_AN_A
3C3644868,66,53,38181850.4N_AN_AN_A
4C3654967,66,54,39191946.4N_AN_AN_A
5C3665064,65,60,40222241.1N_AN_AN_A
6C3624667,58,57,36151535.3N_AN_AN_A
7C3604466,58,44,34202076.5N_AN_AN_A
8C3634768,52,61,37171756.0N_AN_AN_A
9C2564068,54,27,28111140.2N_AN_AN_A
10C2584262,60,31,32131337.4N_AN_AN_A
11C2543865,56,23,249921.0N_AN_AN_A
12C2533764,52,21,226624.5N_AN_AN_A
13C2553967,51,25,26101032.5N_AN_AN_A
14C2523663,53,19,205528.3N_AN_AN_A
15C4452941,49,422121177.5N_AN_AN_A
16C2574162,59,29,30121237.4N_AN_AN_A
17O4125452727N_AN_AN_AN_A
18C3614563,50,46,35141435.2N_AN_AN_A
19C2503461,49,15,164430.9N_AN_AN_A
20O442860,32626N_AN_AN_AN_A
21C2493345,50,13,147733.9N_AN_AN_A
22C1483268,10,11,123316.2N_AN_AN_A
23C2513555,59,17,188830.9N_AN_AN_A
24C3594357,51,43,33161671.4N_AN_AN_A
25C1473167,7,8,92216.1N_AN_AN_A
26O422645,12827N_AN_AN_AN_A
27O432759,22525N_AN_AN_AN_A
28C1463061,4,5,61119.1N_AN_AN_A
29H362062N_AN_A1.41N_AN_AN_A
30H402466N_AN_A1.49N_AN_AN_A
31H382264N_AN_A1.4N_AN_AN_A
32H392365N_AN_A1.4N_AN_AN_A
33H341860N_AN_A3.16N_AN_AN_A
34H372163N_AN_A1.47N_AN_AN_A
35H271456N_AN_A1.235N_AN_AN_A
36H281456N_AN_A1.485N_AN_AN_A
37H311658N_AN_A1.425N_AN_AN_A
38H321658N_AN_A1.675N_AN_AN_A
39H231254N_AN_A1.275N_AN_AN_A
40H241254N_AN_A1.525N_AN_AN_A
41H211153N_AN_A1.345N_AN_AN_A
42H221153N_AN_A1.595N_AN_AN_A
43H251355N_AN_A1.235N_AN_AN_A
44H261355N_AN_A1.485N_AN_AN_A
45H191052N_AN_A1.345N_AN_AN_A
46H201052N_AN_A1.595N_AN_AN_A
47H291557N_AN_A1.425N_AN_AN_A
48H301557N_AN_A1.675N_AN_AN_A
49H351961N_AN_A1.64N_AN_AN_A
50H15850N_AN_A1.52N_AN_AN_A
51H16850N_AN_A1.52N_AN_AN_A
52H13749N_AN_A2.23N_AN_AN_A
53H14749N_AN_A2.23N_AN_AN_A
54H10648N_AN_A1.16N_AN_AN_A
55H11648N_AN_A1.16N_AN_AN_A
56H12648N_AN_A1.16N_AN_AN_A
57H17951N_AN_A1.465N_AN_AN_A
58H18951N_AN_A1.715N_AN_AN_A
59H331759N_AN_A3.17N_AN_AN_A
60H7547N_AN_A1.16N_AN_AN_A
61H8547N_AN_A1.16N_AN_AN_A
62H9547N_AN_A1.16N_AN_AN_A
63H4446N_AN_A1.06N_AN_AN_A
64H5446N_AN_A1.06N_AN_AN_A
65H6446N_AN_A1.06N_AN_AN_A
66H3344N_AN_A4.81N_AN_AN_A
67H1142N_AN_A12.35N_AN_AN_A
68H2243N_AN_A4.81N_AN_AN_A

Mass Spectra related

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; bta; chu; cpf; cpr; ftf; ftl; ko; lsa; lsl; mmu; mst; ptr; rle; rno; rpb; rpc; saa; sab; syg; cfa; dsy; ftn; llm; lre; rpd; sdn; sun; xau
Location:Fridge C UW Box 3 B1
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:|cq_04738||cq_10564||cq_17480||cq_10745||cq_10659|
Comments: drug