Standard Compound Records

Database Entry: cq_17010

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Apocholic acid;3alpha,12alpha-Dihydroxy-5beta-chol-8(14)-en-24-oic acid
Synonyms:Apocholic acid;3alpha,12alpha-Dihydroxy-5beta-chol-8(14)-en-24-oic acid
Molecular Weight:390.55612
Formula:C24H38O4
CAS:641-81-6
Isomeric SMILES:[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])C2=C3C([H])([H])C([H])([H])[C@]4([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])[C@]([H])(O[H])[C@]12C([H])([H])[H]
Canonical SMILES:
InChI:InChI=1/C24H38O4/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/h14-16,18,20-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,18-,20+,21+,23+,24-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:0.01 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):3.68 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C15375
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|apocholic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00746 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4452944,65,511919141.0N_AN_AN_A
2C4442845,61,501717129.0N_AN_AN_A
3C4654945,64,60,47242447.2N_AN_AN_A
4C2513545,55,17,188828.4N_AN_AN_A
5C3614544,66,56,35202045.3N_AN_AN_A
6C2503444,54,15,166629.9N_AN_AN_A
7C3644865,62,55,38181850.5N_AN_AN_A
8C3604465,56,42,34212176.1N_AN_AN_A
9C1473165,7,8,93317.0N_AN_AN_A
10C2553951,64,25,267738.1N_AN_AN_A
11C4665061,63,58,48232345.4N_AN_AN_A
12C2564061,60,27,28131329.1N_AN_AN_A
13C2543850,63,23,245531.3N_AN_AN_A
14C3624664,53,46,36141435.6N_AN_AN_A
15C3634766,57,54,37151537.7N_AN_AN_A
16C2584266,52,31,32111132.6N_AN_AN_A
17C1483266,10,11,122220.8N_AN_AN_A
18C2533762,49,21,224431.0N_AN_AN_A
19C1463062,4,5,61119.2N_AN_AN_A
20C2574163,59,29,30121238.0N_AN_AN_A
21C2523658,59,19,20101032.5N_AN_AN_A
22C2493353,43,13,149933.9N_AN_AN_A
23C3594357,52,41,33161671.1N_AN_AN_A
24C4432749,40,392222177.5N_AN_AN_A
25O402443,12727N_AN_AN_AN_A
26H351961N_AN_A1.93N_AN_AN_A
27H382264N_AN_A1.48N_AN_AN_A
28O412559,22525N_AN_AN_AN_A
29O422660,32626N_AN_AN_AN_A
30H372163N_AN_A1.41N_AN_AN_A
31O3923432827N_AN_AN_AN_A
32H17951N_AN_A1.91N_AN_AN_A
33H18951N_AN_A2.01N_AN_AN_A
34H15850N_AN_A1.91N_AN_AN_A
35H16850N_AN_A2.01N_AN_AN_A
36H341860N_AN_A3.36N_AN_AN_A
37H7547N_AN_A1.26N_AN_AN_A
38H8547N_AN_A1.26N_AN_AN_A
39H9547N_AN_A1.26N_AN_AN_A
40H251355N_AN_A1.165N_AN_AN_A
41H261355N_AN_A1.415N_AN_AN_A
42H271456N_AN_A1.635N_AN_AN_A
43H281456N_AN_A1.885N_AN_AN_A
44H231254N_AN_A1.165N_AN_AN_A
45H241254N_AN_A1.415N_AN_AN_A
46H362062N_AN_A1.64N_AN_AN_A
47H311658N_AN_A1.235N_AN_AN_A
48H321658N_AN_A1.485N_AN_AN_A
49H10648N_AN_A1.16N_AN_AN_A
50H11648N_AN_A1.16N_AN_AN_A
51H12648N_AN_A1.16N_AN_AN_A
52H211153N_AN_A1.52N_AN_AN_A
53H221153N_AN_A1.52N_AN_AN_A
54H4446N_AN_A1.06N_AN_AN_A
55H5446N_AN_A1.06N_AN_AN_A
56H6446N_AN_A1.06N_AN_AN_A
57H291557N_AN_A1.425N_AN_AN_A
58H301557N_AN_A1.675N_AN_AN_A
59H191052N_AN_A1.465N_AN_AN_A
60H201052N_AN_A1.715N_AN_AN_A
61H13749N_AN_A2.23N_AN_AN_A
62H14749N_AN_A2.23N_AN_AN_A
63H331759N_AN_A3.17N_AN_AN_A
64H1140N_AN_A12.35N_AN_AN_A
65H2241N_AN_A4.81N_AN_AN_A
66H3342N_AN_A4.81N_AN_AN_A

Mass Spectra related

C12N14 Mass data:390.277009708
C13N14 Mass data:414.357525815
C12N15 Mass data:390.277009708
C13N15 Mass data:414.357525815

Miscellanea

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