Standard Compound Records

Database Entry: cq_01957

2D-Structure

3D-Structure

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Basic Information

Name:5alpha-Cholestan-3-one
Synonyms:5alpha-Cholestan-3-one;5-alpha-Cholestan-3-one;566-88-1;5alpha-Cholestan-3-one (8CI);5alpha-Cholestane-3-one;5alpha-Cholestanone;Cholestan-3-one, (5alpha)- (9CI);NSC 11920;(5S,8S,9R,10S,13R,14R,17S)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8S,9R,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;HMDB00871;
Molecular Weight:386.65354
Formula:C27H46O
CAS:566-88-1
Isomeric SMILES:CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C
Canonical SMILES:CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C
InChI:InChI=1/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:1.41e-05 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):6.65 [Predicted by ALOGPS]; 9.1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C03238
PubChem SID:668972
PubChem CID:92128
ChemIDplus:000566881
CHEBI:17762
HMDB:|HMDB00871|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|5_alpha_cholestan_3_one|

NMR related

MMCD Experimental_NMR: expnmr_00513 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00871||

HMDB_EXPERIMENTAL_HSQC: HMDB00871||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3724869,74,63,46242456.4N_AN_AN_A
2C3694572,71,61,43222235.6N_AN_AN_A
3C4745072,70,65,53272743.9N_AN_AN_A
4C2633972,62,34,35121227.6N_AN_AN_A
5C3714769,73,64,45252552.3N_AN_AN_A
6C2613769,60,30,31101027.6N_AN_AN_A
7C3704674,62,67,44232358.3N_AN_AN_A
8C2654174,64,38,39161637.1N_AN_AN_A
9C1532974,13,14,155520.7N_AN_AN_A
10C2623863,70,32,33111127.3N_AN_AN_A
11C4734971,68,57,52262644.5N_AN_AN_A
12C2644071,65,36,37141422.6N_AN_AN_A
13C2603661,68,28,299926.5N_AN_AN_A
14C3674370,59,51,41191935.8N_AN_AN_A
15C3684473,60,55,42202044.2N_AN_AN_A
16C2573373,54,22,23151537.1N_AN_AN_A
17C1522873,10,11,124420.4N_AN_AN_A
18C2593567,56,26,278836.1N_AN_AN_A
19C1512767,7,8,93319.4N_AN_AN_A
20C2553168,48,18,19171744.6N_AN_AN_A
21C2543057,48,16,17131339.1N_AN_AN_A
22C2563259,58,20,216624.6N_AN_AN_A
23C4482555,54,472121211.0N_AN_AN_A
24C2583456,66,24,257739.9N_AN_AN_A
25O4724482828N_AN_AN_AN_A
26C3664258,49,50,40181828.1N_AN_AN_A
27C1492666,1,2,31123.2N_AN_AN_A
28C1502666,4,5,62123.2N_AN_AN_A
29H462372N_AN_A1.4N_AN_AN_A
30H432069N_AN_A1.41N_AN_AN_A
31H452271N_AN_A1.4N_AN_AN_A
32H442170N_AN_A1.47N_AN_AN_A
33H411867N_AN_A1.64N_AN_AN_A
34H421968N_AN_A1.64N_AN_AN_A
35H341463N_AN_A1.345N_AN_AN_A
36H351463N_AN_A1.595N_AN_AN_A
37H301261N_AN_A1.275N_AN_AN_A
38H311261N_AN_A1.525N_AN_AN_A
39H381665N_AN_A1.235N_AN_AN_A
40H391665N_AN_A1.485N_AN_AN_A
41H13453N_AN_A1.16N_AN_AN_A
42H14453N_AN_A1.16N_AN_AN_A
43H15453N_AN_A1.16N_AN_AN_A
44H321362N_AN_A1.345N_AN_AN_A
45H331362N_AN_A1.595N_AN_AN_A
46H361564N_AN_A1.275N_AN_AN_A
47H371564N_AN_A1.525N_AN_AN_A
48H281160N_AN_A1.275N_AN_AN_A
49H291160N_AN_A1.525N_AN_AN_A
50H22857N_AN_A1.595N_AN_AN_A
51H23857N_AN_A1.845N_AN_AN_A
52H10352N_AN_A1.16N_AN_AN_A
53H11352N_AN_A1.16N_AN_AN_A
54H12352N_AN_A1.16N_AN_AN_A
55H261059N_AN_A1.25N_AN_AN_A
56H271059N_AN_A1.25N_AN_AN_A
57H7251N_AN_A1.06N_AN_AN_A
58H8251N_AN_A1.06N_AN_AN_A
59H9251N_AN_A1.06N_AN_AN_A
60H18655N_AN_A2.055N_AN_AN_A
61H19655N_AN_A2.305N_AN_AN_A
62H16554N_AN_A2.17N_AN_AN_A
63H17554N_AN_A2.27N_AN_AN_A
64H20756N_AN_A1.29N_AN_AN_A
65H21756N_AN_A1.29N_AN_AN_A
66H24958N_AN_A1.25N_AN_AN_A
67H25958N_AN_A1.25N_AN_AN_A
68H401766N_AN_A1.83N_AN_AN_A
69H1149N_AN_A1.0115N_AN_AN_A
70H2149N_AN_A1.0115N_AN_AN_A
71H3149N_AN_A1.0115N_AN_AN_A
72H4150N_AN_A1.0115N_AN_AN_A
73H5150N_AN_A1.0115N_AN_AN_A
74H6150N_AN_A1.0115N_AN_AN_A

Mass Spectra related

C12N14 Mass data:386.354866099
C13N14 Mass data:413.445446719
C12N15 Mass data:386.354866099
C13N15 Mass data:413.445446719

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 3 H5
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:|cq_01870|
Comments: