cocaine

Chemical Formula:

C₁₇H₂₂NO₄

Molecular Weight:

304.365 Daltons

Monoisotopic Mass:

304.1548831998 Daltons

SMILES:

C[N+]2([CH]3(CC(OC(C1(C=CC=CC=1))=O)C(C(OC)=O)[CH]2CC3))

InChI:

1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/p+1/t12-,13+,14-,15+/m0/s1

InChIKey:

ZPUCINDJVBIVPJ-LJISPDSOSA-O

Databases

MetaCyc: CPD-9776

RefMet: Cocaine

ChEBI: 60056

PubChem (CID): 21635054 446220

MetaboLights: MTBLC60056

HMDB: HMDB15043

DRUGBANK: DB00907

ChemSpider: 10194104

KEGG: C01416

Reactome: 5693702

Seed: cpd01014

MetaNetX: MNXM2109

3DMET: B01450