Standard Compound Records

Database Entry: cq_10734

2D-Structure

3D-Structure

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Basic Information

Name:Isohyodeoxycholic acid
Synonyms:5b-Cholan-24-oic acid, 3b,6a-dihydroxy- ;b-Hyodeoxycholic acid;3b,6a-Dihydroxy- 5b-cholanoic acid;Isohyodeoxycholic acid;(3b,5b,6a)-3,6-dihydroxy-Cholan-24-oic acid;HMDB00664;;3b,6a-Dihydroxy-5b-cholanoate;3b,6a-Dihydroxy-5b-cholanoic acid;3b,6a-dihydroxy-5b-Cholan-24-oate;3b,6a-dihydroxy-5b-Cholan-24-oic acid;Isohyodeoxycholate;b-Hyodeoxycholate
Molecular Weight:392.572
Formula:C24H40O4
CAS:570-84-3
Isomeric SMILES:
Canonical SMILES:
InChI:InChI=1/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:0.0153 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.98 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:|HMDB00664|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

HMDB_PREDICTED_HNMR: HMDB00664 ||

HMDB_PREDICTED_CNMR: HMDB00664 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3594351,58,43,33151571.7N_AN_AN_A
2C2513559,55,17,188830.9N_AN_AN_A
3C2553951,67,25,26101032.8N_AN_AN_A
4C2584259,63,31,32121230.9N_AN_AN_A
5C3634758,60,67,37202050.4N_AN_AN_A
6C3604463,57,44,34212173.4N_AN_AN_A
7C2574160,62,29,30131340.5N_AN_AN_A
8C3624657,65,66,36161629.4N_AN_AN_A
9C3654962,53,68,39181856.9N_AN_AN_A
10C2533765,52,21,226624.2N_AN_AN_A
11C2523653,64,19,205528.3N_AN_AN_A
12C3644852,61,68,38171756.0N_AN_AN_A
13C3614564,50,46,35141435.2N_AN_AN_A
14C2503461,49,15,164430.9N_AN_AN_A
15C2493350,45,13,147733.9N_AN_AN_A
16C4452949,41,422222177.5N_AN_AN_A
17C1463061,4,5,61119.1N_AN_AN_A
18C4685264,65,48,56232346.2N_AN_AN_A
19C1483268,10,11,122216.2N_AN_AN_A
20C2564068,54,27,28111140.2N_AN_AN_A
21C2543856,66,23,249920.7N_AN_AN_A
22C3665054,62,67,40191952.9N_AN_AN_A
23C4675166,55,63,47242430.5N_AN_AN_A
24C1473167,7,8,93316.4N_AN_AN_A
25O4125452727N_AN_AN_AN_A
26O422645,12827N_AN_AN_AN_A
27O442860,32626N_AN_AN_AN_A
28O432759,22525N_AN_AN_AN_A
29H372163N_AN_A1.49N_AN_AN_A
30H402466N_AN_A1.84N_AN_AN_A
31H362062N_AN_A1.5N_AN_AN_A
32H392365N_AN_A1.15N_AN_AN_A
33H331759N_AN_A3.17N_AN_AN_A
34H17951N_AN_A1.465N_AN_AN_A
35H18951N_AN_A1.715N_AN_AN_A
36H251355N_AN_A1.235N_AN_AN_A
37H261355N_AN_A1.485N_AN_AN_A
38H311658N_AN_A1.425N_AN_AN_A
39H321658N_AN_A1.675N_AN_AN_A
40H341860N_AN_A3.16N_AN_AN_A
41H291557N_AN_A1.425N_AN_AN_A
42H301557N_AN_A1.675N_AN_AN_A
43H211153N_AN_A1.345N_AN_AN_A
44H221153N_AN_A1.595N_AN_AN_A
45H191052N_AN_A1.345N_AN_AN_A
46H201052N_AN_A1.595N_AN_AN_A
47H382264N_AN_A1.47N_AN_AN_A
48H351961N_AN_A1.64N_AN_AN_A
49H15850N_AN_A1.52N_AN_AN_A
50H16850N_AN_A1.52N_AN_AN_A
51H13749N_AN_A2.23N_AN_AN_A
52H14749N_AN_A2.23N_AN_AN_A
53H4446N_AN_A1.06N_AN_AN_A
54H5446N_AN_A1.06N_AN_AN_A
55H6446N_AN_A1.06N_AN_AN_A
56H10648N_AN_A1.16N_AN_AN_A
57H11648N_AN_A1.16N_AN_AN_A
58H12648N_AN_A1.16N_AN_AN_A
59H271456N_AN_A1.09N_AN_AN_A
60H281456N_AN_A1.3N_AN_AN_A
61H231254N_AN_A1.64N_AN_AN_A
62H241254N_AN_A1.12N_AN_AN_A
63H7547N_AN_A1.16N_AN_AN_A
64H8547N_AN_A1.16N_AN_AN_A
65H9547N_AN_A1.16N_AN_AN_A
66H1142N_AN_A12.35N_AN_AN_A
67H3344N_AN_A4.81N_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:hsa
Location:Fridge C UW Box 6 J1
Isomer:
Salt:
Data Source:hmdb
Similar Structure:|cq_17133||cq_17135||cq_10800||cq_10767|
Comments: