Standard Compound Records

Database Entry: cq_10721

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Deoxycholic acid glycine conjugate
Synonyms:Glycine, N-(3a,12a-dihydroxy-5b-cholan- 24-oyl)-;Glycodeoxycholic acid;5b- Cholan-24-amide, N-(carboxymethyl)-3a,12a- dihydroxy-;Cholane, glycine deriv.;Deoxycholic acid glycine conjugate;Deoxycholylglycine;Deoxyglycocholic acid;Glycodesoxycholic acid;Glycyldeoxycholic acid;N-[(3a,5b,12a)-3,12-dihydroxy-24-oxocholan- 24-yl]-Glycine;360-65-6;5beta-Cholan-24-amide, N-(carboxymethyl)-3alpha,12alpha-dihydroxy-;Glycine, N-(3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl)-;Glycine, N-[(3alpha,5beta,12alpha)-3,12-dihydroxy-24-oxocholan-24-yl]-;[(3,12-Dihydroxy-24-oxocholan-24-yl)amino]acetic acid;2-[4-(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)pentanoylamino]acetic acid;2-[[4-(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)-1-oxo-pentyl]amino]acetic acid;HMDB00631;
Molecular Weight:449.62332
Formula:C26H43NO5
CAS:360-65-6
Isomeric SMILES:CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
Canonical SMILES:CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
InChI:InChI=1/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18-,19+,20-,21-,22+,25-,26+/m1/s1
Experimental Water Solubility:0.0027 mg/mL [RODA,A et al. (1990)]
Predicted Water Solubility:0.00701 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):2.25 [RODA,A ET AL. (1990)]
Predicted LogP(octanol-water):3.49 [Predicted by ALOGPS]; 3.4 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:375907
PubChem CID:3493
ChemIDplus:
CHEBI:
HMDB:|HMDB00631|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|glycodesoxycholic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00658 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00631||

HMDB_PREDICTED_HNMR: HMDB00631 ||

HMDB_PREDICTED_CNMR: HMDB00631 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O483167,32929N_AN_AN_AN_A
2O473066,22828N_AN_AN_AN_A
3O462950,13131N_AN_AN_AN_A
4O4427503231N_AN_AN_AN_A
5O4528513030N_AN_AN_AN_A
6N493255,51,42727N_AN_AN_AN_A
7C3685157,52,71,38151535.1N_AN_AN_A
8C2574068,56,18,194431.8N_AN_AN_A
9C2553849,50,14,15141442.9N_AN_AN_A
10C2563957,51,16,179934.0N_AN_AN_A
11C1523568,5,6,71118.7N_AN_AN_A
12C1543775,11,12,133310.0N_AN_AN_A
13C1533674,8,9,102216.1N_AN_AN_A
14C4755854,67,71,72262647.2N_AN_AN_A
15C4745753,73,69,65252537.0N_AN_AN_A
16C3675048,75,64,37222279.5N_AN_AN_A
17C3664947,63,58,36171771.4N_AN_AN_A
18C3715468,75,61,41191949.4N_AN_AN_A
19C3735674,70,64,43212146.4N_AN_AN_A
20C3725575,70,62,42202050.4N_AN_AN_A
21C3705373,72,60,40181835.9N_AN_AN_A
22C3695274,63,59,39161641.5N_AN_AN_A
23C2644767,73,32,33131329.2N_AN_AN_A
24C2634666,69,30,31121237.1N_AN_AN_A
25C2654874,58,34,35111132.5N_AN_AN_A
26C2584166,65,20,21101030.9N_AN_AN_A
27C2614471,62,26,277728.6N_AN_AN_A
28C2624572,61,28,298824.5N_AN_AN_A
29C2604370,59,24,256632.0N_AN_AN_A
30C2594269,60,22,235528.9N_AN_AN_A
31C4503346,44,552424173.0N_AN_AN_A
32C4513445,49,562323173.0N_AN_AN_A
33H3348N_AN_A4.81N_AN_AN_A
34H2247N_AN_A4.81N_AN_AN_A
35H1146N_AN_A12.35N_AN_AN_A
36H4449N_AN_A9.04N_AN_AN_A
37H382168N_AN_A1.64N_AN_AN_A
38H181057N_AN_A1.53N_AN_AN_A
39H191057N_AN_A1.53N_AN_AN_A
40H14855N_AN_A4.14N_AN_AN_A
41H15855N_AN_A4.14N_AN_AN_A
42H16956N_AN_A2.18N_AN_AN_A
43H17956N_AN_A2.18N_AN_AN_A
44H5552N_AN_A1.06N_AN_AN_A
45H6552N_AN_A1.06N_AN_AN_A
46H7552N_AN_A1.06N_AN_AN_A
47H11754N_AN_A1.16N_AN_AN_A
48H12754N_AN_A1.16N_AN_AN_A
49H13754N_AN_A1.16N_AN_AN_A
50H8653N_AN_A1.16N_AN_AN_A
51H9653N_AN_A1.16N_AN_AN_A
52H10653N_AN_A1.16N_AN_AN_A
53H372067N_AN_A3.15N_AN_AN_A
54H361966N_AN_A3.17N_AN_AN_A
55H412471N_AN_A1.47N_AN_AN_A
56H432673N_AN_A1.4N_AN_AN_A
57H422572N_AN_A1.4N_AN_AN_A
58H402370N_AN_A1.41N_AN_AN_A
59H392269N_AN_A1.41N_AN_AN_A
60H321764N_AN_A1.425N_AN_AN_A
61H331764N_AN_A1.675N_AN_AN_A
62H301663N_AN_A1.425N_AN_AN_A
63H311663N_AN_A1.675N_AN_AN_A
64H341865N_AN_A1.235N_AN_AN_A
65H351865N_AN_A1.485N_AN_AN_A
66H201158N_AN_A1.465N_AN_AN_A
67H211158N_AN_A1.715N_AN_AN_A
68H261461N_AN_A1.345N_AN_AN_A
69H271461N_AN_A1.595N_AN_AN_A
70H281562N_AN_A1.345N_AN_AN_A
71H291562N_AN_A1.595N_AN_AN_A
72H241360N_AN_A1.275N_AN_AN_A
73H251360N_AN_A1.525N_AN_AN_A
74H221259N_AN_A1.275N_AN_AN_A
75H231259N_AN_A1.525N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00631||

C12N14 Mass data:449.314123496
C13N14 Mass data:475.401349279
C12N15 Mass data:450.311158389
C13N15 Mass data:476.398384172

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 6 J3
Isomer:
Salt:
Data Source:hmdb
Similar Structure:|cq_02731||cq_03059|
Comments: