Standard Compound Records

Database Entry: cq_01043

2D-Structure

3D-Structure

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Basic Information

Name:Melatonin;N-Acetyl-5-methoxytryptamine
Synonyms:Melatonin;N-Acetyl-5-methoxytryptamine;5-22-12-00042 (Beilstein Handbook Reference);5-Methoxy-N-acetyltryptamine;73-31-4;Acetamide, N-(2-(5-methoxy-1H-indol-3-yl)ethyl)- (9CI);Acetamide, N-(2-(5-methoxyindol-3-yl)ethyl)-;BRN 0205542;CCRIS 3472;EINECS 200-797-7;MELATONIN;Melatonine;N-(2-(5-Methoxy-1H-indol-3-yl)ethyl)acetamide;N-(2-(5-Methoxyindol-3-yl)ethyl)acetamide;NSC 113928;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanamide;HMDB01389;;Circadin;MT6;Melatol;Melatonin (synth.) standard-grade;Melatonin (synth.) ultra-pure;Melovine;N-(2-(5-methoxyindol-3-yl)ethyl)-Acetamide;N-[2-(5-Methoxy-1H-indol-3-yl)ethyl)acetamide;N-[2-(5-Methoxyindol-3-yl)ethyl]acetamide;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-Acetamide;N-[2-(5-methoxyindol-3-yl)ethyl]-Acetamide;N-acetyl-5-methoxy-tryptamine;N-acetyl-5-methoxy-tryptamine Melatonine;Regulin;{N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-} Acetamide;{N-[2-(5-methoxyindol-3-yl)ethyl]-} Acetamide
Molecular Weight:232.27834
Formula:C13H16N2O2
CAS:73-31-4
Isomeric SMILES:CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Canonical SMILES:CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
InChI:InChI=1/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
Experimental Water Solubility:
Predicted Water Solubility:0.801 mg/mL [MEYLAN,WM et al. (1996)]; 0.145 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.42 [Predicted by ALOGPS]; 1.6 [Predicted by PubChem via XLOGP]; 1.65 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C01598
PubChem SID:149246
PubChem CID:896
ChemIDplus:000073314
CHEBI:16796
HMDB:|HMDB01389|
PDB Component ID:
MetaCyc ID:|N-ACETYL-5-METHOXY-TRYPTAMINE|
UM-BBD ID:
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HNMR: HMDB01389||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1312525,10,11,121123.3N_AN_AN_A
2C1302418,7,8,92255.8N_AN_AN_A
3C3221623,26,433109.5N_AN_AN_A
4C3231722,27,544112.0N_AN_AN_A
5C3241826,28,677102.0N_AN_AN_A
6C3211529,19,388123.0N_AN_AN_A
7C2332732,29,15,165529.3N_AN_AN_A
8C2322633,20,13,146641.4N_AN_AN_A
9C4262022,24,181111155.5N_AN_AN_A
10C4272123,28,191313128.5N_AN_AN_A
11C4282224,27,291212128.5N_AN_AN_A
12C4292321,33,281010111.0N_AN_AN_A
13C4251931,20,1799170.5N_AN_AN_A
14N191321,27,11515N_AN_AN_AN_A
15N201432,25,21414N_AN_AN_AN_A
16O1711251616N_AN_AN_AN_A
17O181230,261717N_AN_AN_AN_A
18H10831N_AN_A2.02N_AN_AN_A
19H11831N_AN_A2.02N_AN_AN_A
20H12831N_AN_A2.02N_AN_AN_A
21H7730N_AN_A3.8N_AN_AN_A
22H8730N_AN_A3.8N_AN_AN_A
23H9730N_AN_A3.8N_AN_AN_A
24H151033N_AN_A2.82N_AN_AN_A
25H161033N_AN_A2.82N_AN_AN_A
26H13932N_AN_A3.47N_AN_AN_A
27H14932N_AN_A3.47N_AN_AN_A
28H4422N_AN_A7.0N_AN_AN_A
29H5523N_AN_A7.22N_AN_AN_A
30H6624N_AN_A7.08N_AN_AN_A
31H3321N_AN_A7.18N_AN_AN_A
32H1119N_AN_A10.85N_AN_AN_A
33H2220N_AN_A8.01N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01389||

C12N14 Mass data:232.121177768
C13N14 Mass data:245.16479066
C12N15 Mass data:234.115247555
C13N15 Mass data:247.158860446

Miscellanea

Order_Status:DONE
Organism:ago; atc; ath; atu; ava; ban; bar; bat; bca; bce; bcz; bja; bld; bli; bsu; bur; cal; cel; cfa; cvi; daga; dame; dbmo; dcbr; dcgr; dcin; ddha; dfru; dkla; dkwa; dmgr; dncr; dre; dsba; dsmi; dspd; dtni; dyli; eath; egar; egma; egra; ehan; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; etae; e; vi; ftu; hma; hsa; map; mlo; mmu; noc; nph; pmm; pmt; pto; rno; sce; sco; sma; sme; bpm; bta; btk; cch; emte; espu; evvi; fal; ftf; gga; hwa; ko; osa; pen; ptr; reh; ret; rme; rru; rsp; ssc; xtr; afm; ani; aor; bbt; bra; dge; eli; mcc; pic; rde; rpd; rpe; sen; sit; spu; tet
Location:Fridge C UW Box 2 E4
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: drug