Standard Compound Records

Database Entry: cq_00495

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Cortisol;Hydrocortisone;11beta,17alpha,21-Trihydroxy-4-pregnene-3,20-dione;Kendall's compound F;Reichstein's substance M
Synonyms:Cortisol;Hydrocortisone;11beta,17alpha,21-Trihydroxy-4-pregnene-3,20-dione;Kendall's compound F;Reichstein's substance M;11-beta-Hydrocortisone;11-beta-Hydroxycortisone;11beta,17,21-Trihydroxypregn-4-ene-3,20-dione;11beta-Hydroxycortisone;17-Hydroxycorticosterone;17alpha-Hydroxycorticosterone;4-Pregnene-11beta,17alpha,21-triol-3,20-dione;50-23-7;8056-08-4;80562-38-5;8063-42-1;AI3-25006;Acticort;Aeroseb-HC;Ala-Scalp;Alacort;Algicirtis;Amberin;Anflam;Anti-inflammatory hormone;Aquacort;Aquanil HC;Barseb HC;Basan-Corti;CCRIS 5854;Cetacort;Clear aid;Cleiton;Cobadex;Compound F (kendall);Cor-Tar-Quin;Cort-Dome;Cort-Quin;Cortanal;Cortef;Cortenema;Cortesal;Corticreme;Cortifan;Cortifoam;Cortiment;Cortisol alcohol;Cortisolonum;Cortisporin;Cortisporin Otico;Cortispray;Cortolotion;Cortonema;Cortoxide;Cortril;Cremesone;Cremicort-H;Cutisol;Delacort;Derm-Aid;Dermaspray;Dermil;Dermocortal;Dermolate;Dihydrocostisone;Dioderm;Dome-cort;Domolene-HC;Drotic;EINECS 200-020-1;Efcorbin;Efcortelan;Eldecort;Eldercort;Epicort;Epiderm H;Esiderm H;Evacort;Ficortril;Foille Insetti;Genacort;Genacort (lotion);Gyno-Cortisone;HC;HSDB 3339;HYDROCORTISONE;Heb Cort;Heb-Cort;Hidalone;Hidro-colisona;Hidrocortisona [INN-Spanish];Hycort;Hycortol;Hycortole;Hydrasson;Hydro-Adreson;Hydro-Colisona;Hydrocorticosterone;Hydrocortisone [BAN:INN:JAN];Hydrocortisone alcohol;Hydrocortisone free alcohol;Hydrocortisonum [INN-Latin];Hydrocortisyl;Hydrocortone;Hydroxycortisone;Hytisone;Hytone;Hytone lotion;Idrocortisone [DCIT];Incortin-H;Incortin-hydrogen;Komed HC;Kyypakkaus;Lacticare-HC;Lactisona;Lubricort;Maintasone;Meusicort;Mildison;Milliderm;NSC 10483;Neo-Cort-Dome;Neosporin-H Ear;Nutracort;Nystaform-HC;Optef;Otalgine;Otic-Neo-Cort-Dome;Otobiotic;Otocort;Otosone-F;Pediotic Suspension;Penecort;Permicort;Polcort H;Pregn-4-ene-3,20-dione, 11,17,21-trihydroxy-, (11-beta)-;Pregn-4-ene-3,20-dione, 11,17,21-trihydroxy-, (11beta)-;Pregn-4-ene-3,20-dione, 11beta,17,21-trihydroxy-;Preparation H Hydrocortisone Cream;Prevex HC;Proctofoam;Racet;Rectoid;Remederm HC;Sanatison;Scalpicin Capilar;Schericur;Scheroson F;Sigmacort;Signef;Stiefcorcil;Systral Hydrocort;Tarcortin;Texacort;Texacort lotion 25;Timocort;Transderma H;Traumaide;Uniderm;Vioform-Hydrocortisone;VoSol HC;Vytone;(8R,9S,10S,11R,13S,14R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;(8R,9S,10S,11R,13S,14R,17R)-11,17-dihydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;(8R,9S,10S,11R,13S,14R,17R)-11,17-dihydroxy-17-(2-hydroxy-1-oxo-ethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;HMDB00063;;11-Hydrocortisone;11a-Hydroxycorticosterone;11alpha-Hydroxycorticosterone;11b,17,21-Trihydroxyprogesterone;11b-Hydrocortisone;11b-Hydroxycortisone;11beta,17,21-Trihydroxyprogesterone;11beta-Hydrocortisone;17a-Hydroxycorticosterone;4-Pregnene-11alpha,21-triol 3,20-dione;4-Pregnene-11b,17a,21-triol-3,20-dione;Aeroseb HC;Ala-Cort;CaldeCORT Spray;Chronocort;Compound F;Dermacort;Ef corlin;Efcortelin;Fiocortril;H-Cort;Hidrocortisona;Hydracort;Hydrocort;Hydrocortal;Hydrocortisone base;Hydrocortisonum;Hydrocortistab;Hydroskin;Hysone;Idrocortisone;Lacticare HC;Medicort;Prepcort;Prestwick_265;Proctocort;Protocort;Synacort;Thyrotropic-releasing factor;Topicort;Zenoxone;alphaderm;11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Molecular Weight:362.4599
Formula:C21H30O5
CAS:50-23-7;8056-08-4;80562-38-5;8063-42-1
Isomeric SMILES:C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
Canonical SMILES:CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O
InChI:InChI=1/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
Experimental Water Solubility:0.32 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.2 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.61 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.79 [Predicted by ALOGPS]; 0.5 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00735
PubChem SID:148533
PubChem CID:5754
ChemIDplus:000050237
CHEBI:17650
HMDB:|HMDB00063|
PDB Component ID:
MetaCyc ID:|CPD-286|
UM-BBD ID:
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HNMR: HMDB00063||

HMDB_PREDICTED_HNMR: HMDB00063 ||

HMDB_PREDICTED_CNMR: HMDB00063 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4564454,52,49,41202044.7N_AN_AN_A
2C4554353,39,48,40191931.0N_AN_AN_A
3C4544256,38,47,35212189.4N_AN_AN_A
4C3513952,53,45,28141429.5N_AN_AN_A
5C3524056,51,46,29151549.8N_AN_AN_A
6C3534155,51,50,30181858.9N_AN_AN_A
7C4392755,36,441212170.0N_AN_AN_A
8C2493756,50,25,26101039.7N_AN_AN_A
9C3503853,49,34,27161666.6N_AN_AN_A
10C3362439,37,499124.0N_AN_AN_A
11C4382654,32,421717211.0N_AN_AN_A
12C2473554,46,21,228830.2N_AN_AN_A
13C2463452,47,19,206620.6N_AN_AN_A
14C2453351,44,17,184431.9N_AN_AN_A
15C2483655,43,23,247735.5N_AN_AN_A
16C2443239,45,15,163332.5N_AN_AN_A
17C4372536,31,431313199.0N_AN_AN_A
18O3220382525N_AN_AN_AN_A
19O3119372323N_AN_AN_AN_A
20O352354,32626N_AN_AN_AN_A
21C1412956,8,9,102214.0N_AN_AN_A
22C2433148,37,13,145534.1N_AN_AN_A
23O342250,22424N_AN_AN_AN_A
24C1402855,5,6,71123.2N_AN_AN_A
25C2423038,33,11,12111163.9N_AN_AN_A
26O332142,12222N_AN_AN_AN_A
27H281651N_AN_A1.41N_AN_AN_A
28H291752N_AN_A1.4N_AN_AN_A
29H301853N_AN_A1.52N_AN_AN_A
30H251449N_AN_A1.385N_AN_AN_A
31H261449N_AN_A1.635N_AN_AN_A
32H271550N_AN_A3.16N_AN_AN_A
33H211247N_AN_A1.775N_AN_AN_A
34H221247N_AN_A2.025N_AN_AN_A
35H191146N_AN_A1.345N_AN_AN_A
36H201146N_AN_A1.595N_AN_AN_A
37H171045N_AN_A1.165N_AN_AN_A
38H181045N_AN_A1.415N_AN_AN_A
39H231348N_AN_A1.235N_AN_AN_A
40H241348N_AN_A1.485N_AN_AN_A
41H15944N_AN_A1.91N_AN_AN_A
42H16944N_AN_A2.01N_AN_AN_A
43H8641N_AN_A1.16N_AN_AN_A
44H9641N_AN_A1.16N_AN_AN_A
45H10641N_AN_A1.16N_AN_AN_A
46H13843N_AN_A2.89N_AN_AN_A
47H14843N_AN_A2.99N_AN_AN_A
48H5540N_AN_A1.26N_AN_AN_A
49H6540N_AN_A1.26N_AN_AN_A
50H7540N_AN_A1.26N_AN_AN_A
51H11742N_AN_A4.69N_AN_AN_A
52H12742N_AN_A4.69N_AN_AN_A
53H4436N_AN_A5.85N_AN_AN_A
54H3335N_AN_A2.0N_AN_AN_A
55H2234N_AN_A4.81N_AN_AN_A
56H1133N_AN_A5.56N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00063||

C12N14 Mass data:362.209324074
C13N14 Mass data:383.279775667
C12N15 Mass data:362.209324074
C13N15 Mass data:383.279775667

Miscellanea

Order_Status:DONE
Organism:ava; cfa; dcgr; dcin; dcnb; ddha; dfru; dkla; dkwa; dncr; dsba; dsmi; dspd; dyli; eath; ebna; egma; ehvu; eles; emtr; eosa; epta; esbi; etae; evvi; hsa; map; mmu; noc; nwi; oih; rba; rno; ssc; tth; ath; bta; cch; dre; dtni; ko; mav; msm; ptr; reh; rha; rru; xla; gga; pic; sen; spu
Location:Fridge C UW Box 1 G3
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: drug