Standard Compound Records

Database Entry: cq_01228

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Glycocholate;Glycocholic acid;3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oylglycine
Synonyms:Glycocholate;Glycocholic acid;3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oylglycine;475-31-0;EINECS 207-494-9;GLYCOCHOLIC ACID;Glycine, N-((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)-;Glycine, N-choloyl-;N-((3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-24-oxocholan-24-yl)glycine;N-(3-alpha,7-alpha,12-alpha-Trihydroxycholan-24-oyl)glycine;N-(Carboxymethyl)-3alpha,7alpha,12alpha-trihydroxyglycine cholate;N-Choloylglycine;2-[[(4R)-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]pentanoyl]amino]acetic acid;2-[[(4R)-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]pentanoyl]amino]ethanoic acid;2-[[(4R)-1-oxo-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]pentyl]amino]acetic acid;HMDB00138;
Molecular Weight:465.62272
Formula:C26H43NO6
CAS:475-31-0
Isomeric SMILES:C[C@H](CCC(=O)NCC(=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)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
InChI:InChI=1/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
Experimental Water Solubility:0.0033 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.0247 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.65 [RODA,A ET AL. (1990)]
Predicted LogP(octanol-water):1.70 [Predicted by ALOGPS]; 1.1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C01921
PubChem SID:153379
PubChem CID:10140
ChemIDplus:000475310
CHEBI:29746
HMDB:|HMDB00138|
PDB Component ID:|GCH|
MetaCyc ID:
UM-BBD ID:
BMRB ID:|glycocholic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00665 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00138||

HMDB_EXPERIMENTAL_HSQC: HMDB00138||

HMDB_PREDICTED_HNMR: HMDB00138 ||

HMDB_PREDICTED_CNMR: HMDB00138 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3715574,73,40,67242441.4N_AN_AN_A
2C3685264,76,49,37212179.5N_AN_AN_A
3C2644868,74,31,32121229.5N_AN_AN_A
4C3745871,64,75,43191940.2N_AN_AN_A
5C4766068,73,72,55262647.5N_AN_AN_A
6C3735771,76,61,42181844.2N_AN_AN_A
7C2614573,60,25,266624.8N_AN_AN_A
8C2604461,72,23,245528.6N_AN_AN_A
9C3725676,60,69,41171749.4N_AN_AN_A
10H402471N_AN_A1.49N_AN_AN_A
11C1553976,12,13,143310.0N_AN_AN_A
12C3695372,58,38,53141435.1N_AN_AN_A
13C2584269,57,19,204431.8N_AN_AN_A
14H382269N_AN_A1.64N_AN_AN_A
15C2574158,52,17,187734.0N_AN_AN_A
16C4523657,45,502222173.0N_AN_AN_A
17H422673N_AN_A1.4N_AN_AN_A
18C4755974,70,65,54252537.3N_AN_AN_A
19C3705475,63,62,39151535.3N_AN_AN_A
20C2634770,67,29,30111137.4N_AN_AN_A
21C3675171,63,48,36202076.5N_AN_AN_A
22C2654975,59,33,349932.5N_AN_AN_A
23C2594365,66,21,228830.9N_AN_AN_A
24C3665059,62,47,35161671.4N_AN_AN_A
25C2624670,66,27,28101037.4N_AN_AN_A
26C1543875,9,10,112216.1N_AN_AN_A
27O473166,22828N_AN_AN_AN_A
28O483267,32929N_AN_AN_AN_A
29O493368,43030N_AN_AN_AN_A
30O4529523131N_AN_AN_AN_A
31N503452,56,52727N_AN_AN_AN_A
32H392370N_AN_A1.41N_AN_AN_A
33H412572N_AN_A1.47N_AN_AN_A
34C1533769,6,7,81118.7N_AN_AN_A
35C2564050,51,15,16131342.9N_AN_AN_A
36C4513556,44,462323173.0N_AN_AN_A
37O4428513232N_AN_AN_AN_A
38O463051,13332N_AN_AN_AN_A
39H432774N_AN_A1.4N_AN_AN_A
40H372168N_AN_A3.15N_AN_AN_A
41H311764N_AN_A1.425N_AN_AN_A
42H321764N_AN_A1.675N_AN_AN_A
43H251461N_AN_A1.345N_AN_AN_A
44H261461N_AN_A1.595N_AN_AN_A
45H231360N_AN_A1.345N_AN_AN_A
46H241360N_AN_A1.595N_AN_AN_A
47H12855N_AN_A1.16N_AN_AN_A
48H13855N_AN_A1.16N_AN_AN_A
49H14855N_AN_A1.16N_AN_AN_A
50H191158N_AN_A1.53N_AN_AN_A
51H201158N_AN_A1.53N_AN_AN_A
52H171057N_AN_A2.18N_AN_AN_A
53H181057N_AN_A2.18N_AN_AN_A
54H291663N_AN_A1.425N_AN_AN_A
55H301663N_AN_A1.675N_AN_AN_A
56H362067N_AN_A3.16N_AN_AN_A
57H331865N_AN_A1.235N_AN_AN_A
58H341865N_AN_A1.485N_AN_AN_A
59H211259N_AN_A1.465N_AN_AN_A
60H221259N_AN_A1.715N_AN_AN_A
61H351966N_AN_A3.17N_AN_AN_A
62H271562N_AN_A1.425N_AN_AN_A
63H281562N_AN_A1.675N_AN_AN_A
64H9754N_AN_A1.16N_AN_AN_A
65H10754N_AN_A1.16N_AN_AN_A
66H11754N_AN_A1.16N_AN_AN_A
67H6653N_AN_A1.06N_AN_AN_A
68H7653N_AN_A1.06N_AN_AN_A
69H8653N_AN_A1.06N_AN_AN_A
70H15956N_AN_A4.14N_AN_AN_A
71H16956N_AN_A4.14N_AN_AN_A
72H2247N_AN_A4.81N_AN_AN_A
73H3348N_AN_A4.81N_AN_AN_A
74H4449N_AN_A4.81N_AN_AN_A
75H5550N_AN_A9.04N_AN_AN_A
76H1146N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00138||

C12N14 Mass data:465.309038118
C13N14 Mass data:491.396263901
C12N15 Mass data:466.306073011
C13N15 Mass data:492.393298794

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; dcin; dps; efa; ftu; hsa; lac; ljo; lmf; lmo; lpf; lpl; lpn; lpp; map; mlo; nwi; pfl; rpa; vfi; bfr; bmf; chu; cpf; cpr; ftf; ftl; ko; lsa; lsl; mst; ptr; rle; rno; rpb; rpc; saa; sab; syg; dsy; ftn; llm; lre; rpd; sdn; sun; xau
Location:Fridge C UW Box 2 H5
Isomer:
Salt:
Data Source:kegg;hmdb;pdb
Similar Structure:
Comments: