Standard Compound Records

Database Entry: cq_10841

2D-Structure

3D-Structure

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Basic Information

Name:Cholesteryl
Synonyms:Cholest-5-en-3-yl;Cholesteryl;HMDB00918;
Molecular Weight:369.6462
Formula:C27H45
CAS:20910-06-9
Isomeric SMILES:
Canonical SMILES:
InChI:InChI=1/C27H45/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h6,12,19-20,22-25H,7-11,13-18H2,1-5H3/t20-,22+,23-,24+,25+,26+,27-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:0.04 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.08 [Predicted by ALOGPS]

Biology and Chemistry related

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

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1492765,3,4,51123.2N_AN_AN_A
2C3654249,50,59,40191928.1N_AN_AN_A
3C1502765,6,7,82123.2N_AN_AN_A
4C2593665,58,28,299939.9N_AN_AN_A
5C2583559,60,26,278824.6N_AN_AN_A
6C2603758,66,30,31101036.1N_AN_AN_A
7C3664360,51,69,41202035.8N_AN_AN_A
8C1512866,9,10,113319.4N_AN_AN_A
9C3694666,62,72,44232358.3N_AN_AN_A
10C2623969,63,34,35141427.3N_AN_AN_A
11C2634062,70,36,37151527.7N_AN_AN_A
12C3704763,45,67,72242456.5N_AN_AN_A
13H452370N_AN_A1.4N_AN_AN_A
14C3674470,42,56,68222231.9N_AN_AN_A
15H422067N_AN_A1.45N_AN_AN_A
16C2563367,47,22,23131329.9N_AN_AN_A
17C3472556,48,21212122.0N_AN_AN_A
18C4482647,54,712121141.0N_AN_AN_A
19C2543148,46,18,19111134.9N_AN_AN_A
20C3462454,55,1661.315N_AN_AN_A
21C2553246,57,20,217722.8N_AN_AN_A
22C2573455,71,24,25171736.2N_AN_AN_A
23C4714857,48,52,68262637.4N_AN_AN_A
24C1522971,12,13,144423.2N_AN_AN_A
25C3684571,67,43,61252550.8N_AN_AN_A
26H432168N_AN_A1.44N_AN_AN_A
27C2613868,64,32,33161622.7N_AN_AN_A
28C2644161,72,38,39181837.2N_AN_AN_A
29C4724964,69,70,53272744.0N_AN_AN_A
30C1533072,15,16,175520.7N_AN_AN_A
31H3349N_AN_A1.0115N_AN_AN_A
32H4349N_AN_A1.0115N_AN_AN_A
33H5349N_AN_A1.0115N_AN_AN_A
34H401865N_AN_A1.83N_AN_AN_A
35H6350N_AN_A1.0115N_AN_AN_A
36H7350N_AN_A1.0115N_AN_AN_A
37H8350N_AN_A1.0115N_AN_AN_A
38H281259N_AN_A1.25N_AN_AN_A
39H291259N_AN_A1.25N_AN_AN_A
40H261158N_AN_A1.29N_AN_AN_A
41H271158N_AN_A1.29N_AN_AN_A
42H301360N_AN_A1.25N_AN_AN_A
43H311360N_AN_A1.25N_AN_AN_A
44H411966N_AN_A1.64N_AN_AN_A
45H9451N_AN_A1.06N_AN_AN_A
46H10451N_AN_A1.06N_AN_AN_A
47H11451N_AN_A1.06N_AN_AN_A
48H442269N_AN_A1.47N_AN_AN_A
49H341562N_AN_A1.345N_AN_AN_A
50H351562N_AN_A1.595N_AN_AN_A
51H361663N_AN_A1.345N_AN_AN_A
52H371663N_AN_A1.595N_AN_AN_A
53H22956N_AN_A1.795N_AN_AN_A
54H23956N_AN_A2.045N_AN_AN_A
55H2247N_AN_A5.37N_AN_AN_A
56H18754N_AN_A1.91N_AN_AN_A
57H19754N_AN_A2.01N_AN_AN_A
58H1146N_AN_A1.345N_AN_AN_A
59H20855N_AN_A1.24N_AN_AN_A
60H21855N_AN_A1.34N_AN_AN_A
61H241057N_AN_A1.125N_AN_AN_A
62H251057N_AN_A1.375N_AN_AN_A
63H12552N_AN_A1.26N_AN_AN_A
64H13552N_AN_A1.26N_AN_AN_A
65H14552N_AN_A1.26N_AN_AN_A
66H321461N_AN_A1.275N_AN_AN_A
67H331461N_AN_A1.525N_AN_AN_A
68H381764N_AN_A1.235N_AN_AN_A
69H391764N_AN_A1.485N_AN_AN_A
70H15653N_AN_A1.16N_AN_AN_A
71H16653N_AN_A1.16N_AN_AN_A
72H17653N_AN_A1.16N_AN_AN_A

Mass Spectra related

C12N14 Mass data:369.352126445
C13N14 Mass data:396.442707065
C12N15 Mass data:369.352126445
C13N15 Mass data:396.442707065

Miscellanea

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