adonirubin

Chemical Formula:

C₄₀H₅₂O₃

Molecular Weight:

580.849 Daltons

Monoisotopic Mass:

580.3916455355001 Daltons

SMILES:

CC(=CC=CC=C(C=CC=C(C=CC1(C(CC(C(C=1C)=O)O)(C)C))C)C)C=CC=C(C)C=CC2(=C(C(CCC2(C)C)=O)C)

InChI:

1S/C40H52O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,37,42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t37-/m0/s1

InChIKey:

OOUTWVMJGMVRQF-NWYYEFBESA-N

Synonyms

3'-hydroxy-4,4'-diketo-β,β-carotene
phoenicoxanthin

Databases

MetaCyc: CPD-7849

ChEBI: 80216

PubChem (CID): 16061231

ChemSpider: 8479157

KEGG: C15967

Seed: cpd14691

MetaNetX: MNXM3530