Standard Compound Records

Database Entry: cq_00424

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Cholest-4-en-3-one;Cholestenone;4-Cholesten-3-one
Synonyms:Cholest-4-en-3-one;Cholestenone;4-Cholesten-3-one;3-Oxocholest-4-ene;601-57-0;80868-58-2;Cholesterone;EINECS 210-005-1;NSC 134926;NSC 63000;delta(sup 4)-Cholestenone;(8S,9R,10S,13R,14R,17S)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;(8S,9R,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;HMDB00921;
Molecular Weight:384.63766
Formula:C27H44O
CAS:601-57-0;80868-58-2
Isomeric SMILES:CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
Canonical SMILES:CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
InChI:InChI=1/C27H44O/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/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:2.22e-05 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):6.57 [Predicted by ALOGPS]; 8.2 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00599
PubChem SID:668230
PubChem CID:91477
ChemIDplus:000601570
CHEBI:16175
HMDB:|HMDB00921|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|4_cholesten_3_one|

NMR related

MMCD Experimental_NMR: expnmr_00542 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00921||

HMDB_EXPERIMENTAL_HSQC: HMDB00921||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3674468,70,41,57222235.7N_AN_AN_A
2C2644163,72,37,38161637.2N_AN_AN_A
3C2634064,68,35,36141422.7N_AN_AN_A
4C3684567,63,71,42252550.5N_AN_AN_A
5C4724964,70,69,53272743.9N_AN_AN_A
6C3704767,72,62,44242456.5N_AN_AN_A
7C2623970,61,33,34121227.6N_AN_AN_A
8C2613862,69,31,32111127.3N_AN_AN_A
9C3694672,61,66,43232358.3N_AN_AN_A
10H411967N_AN_A1.41N_AN_AN_A
11C1533072,14,15,165520.7N_AN_AN_A
12C3664369,60,40,51191935.8N_AN_AN_A
13C2603766,56,29,308836.1N_AN_AN_A
14H401866N_AN_A1.64N_AN_AN_A
15C2563360,59,21,226624.6N_AN_AN_A
16C2593656,65,27,287739.9N_AN_AN_A
17C3654259,49,50,39181828.1N_AN_AN_A
18C1492765,2,3,41123.2N_AN_AN_A
19H442270N_AN_A1.4N_AN_AN_A
20C1502765,5,6,72123.2N_AN_AN_A
21C4714868,48,58,52262637.2N_AN_AN_A
22C4482671,55,462020170.0N_AN_AN_A
23C2553248,57,19,209932.5N_AN_AN_A
24C2573467,55,23,24101031.6N_AN_AN_A
25C2583571,54,25,26151535.2N_AN_AN_A
26C2543158,47,17,18131334.1N_AN_AN_A
27C4472554,46,452121199.0N_AN_AN_A
28C3462448,47,11717124.0N_AN_AN_A
29C1522971,11,12,134422.9N_AN_AN_A
30H432169N_AN_A1.47N_AN_AN_A
31C1512866,8,9,103319.4N_AN_AN_A
32H422068N_AN_A1.44N_AN_AN_A
33O4523472828N_AN_AN_AN_A
34H371664N_AN_A1.235N_AN_AN_A
35H381664N_AN_A1.485N_AN_AN_A
36H351563N_AN_A1.275N_AN_AN_A
37H361563N_AN_A1.525N_AN_AN_A
38H331462N_AN_A1.345N_AN_AN_A
39H341462N_AN_A1.595N_AN_AN_A
40H311361N_AN_A1.345N_AN_AN_A
41H321361N_AN_A1.595N_AN_AN_A
42H14553N_AN_A1.16N_AN_AN_A
43H15553N_AN_A1.16N_AN_AN_A
44H16553N_AN_A1.16N_AN_AN_A
45H291260N_AN_A1.25N_AN_AN_A
46H301260N_AN_A1.25N_AN_AN_A
47H21856N_AN_A1.29N_AN_AN_A
48H22856N_AN_A1.29N_AN_AN_A
49H271159N_AN_A1.25N_AN_AN_A
50H281159N_AN_A1.25N_AN_AN_A
51H391765N_AN_A1.83N_AN_AN_A
52H2249N_AN_A1.0115N_AN_AN_A
53H3249N_AN_A1.0115N_AN_AN_A
54H4249N_AN_A1.0115N_AN_AN_A
55H5250N_AN_A1.0115N_AN_AN_A
56H6250N_AN_A1.0115N_AN_AN_A
57H7250N_AN_A1.0115N_AN_AN_A
58H19755N_AN_A1.91N_AN_AN_A
59H20755N_AN_A2.01N_AN_AN_A
60H23957N_AN_A1.165N_AN_AN_A
61H24957N_AN_A1.415N_AN_AN_A
62H251058N_AN_A1.235N_AN_AN_A
63H261058N_AN_A1.485N_AN_AN_A
64H17654N_AN_A2.89N_AN_AN_A
65H18654N_AN_A2.99N_AN_AN_A
66H11452N_AN_A1.26N_AN_AN_A
67H12452N_AN_A1.26N_AN_AN_A
68H13452N_AN_A1.26N_AN_AN_A
69H8351N_AN_A1.06N_AN_AN_A
70H9351N_AN_A1.06N_AN_AN_A
71H10351N_AN_A1.06N_AN_AN_A
72H1146N_AN_A5.85N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00921||

C12N14 Mass data:384.339216035
C13N14 Mass data:411.429796655
C12N15 Mass data:384.339216035
C13N15 Mass data:411.429796655

Miscellanea

Order_Status:DONE
Organism:bba; cal; cjk; ddha; dmgr; eath; ecsi; egar; egma; egra; ehvu; elco; eles; elsa; eppa; epta; esof; estu; etae; evvi; ezma; lic; lil; map; mbo; mtu; hsa; abo; espu; fal; fra; ko; rha; syd; mbb; pic; prw; sen; stp
Location:Fridge C UW Box 1 F4
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:
Comments: