caranine

Chemical Formula:

C₁₆H₁₇NO₃

Molecular Weight:

271.315 Daltons

Monoisotopic Mass:

271.12084341720004 Daltons

SMILES:

C3(N2(CC5(C([CH]1(C(O)CC=C([CH]12)C3))=CC4(OCOC=4C=5))))

InChI:

1S/C16H17NO3/c18-12-2-1-9-3-4-17-7-10-5-13-14(20-8-19-13)6-11(10)15(12)16(9)17/h1,5-6,12,15-16,18H,2-4,7-8H2/t12-,15-,16-/m1/s1

InChIKey:

XKYSLILSDJBMCU-DAXOMENPSA-N

Databases

MetaCyc: CPD-19463

KEGG: C08521

PubChem (CID): 441589

ChEBI: 3383

3DMET: B02259 B02259

Seed: cpd05428

MetaNetX: MNXM45477