torulene

Chemical Formula:

C₄₀H₅₄

Molecular Weight:

534.867 Daltons

Monoisotopic Mass:

534.4225517334 Daltons

SMILES:

CC(=CC=CC(=CC=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1(C(CCCC=1C)(C)C))C)C)C)C)C)C

InChI:

1S/C40H54/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-16,18-27,29-30H,17,28,31H2,1-10H3/b12-11+,21-13+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+

InChIKey:

AIBOHNYYKWYQMM-MXBSLTGDSA-N

Synonyms

3',4'-didehydro-β,ψ-carotene

Databases

MetaCyc: CPD-7953

PubChem (CID): 5281253

ChEBI: 9638

ChemSpider: 8393678

KEGG: C08613

RefMet: Torulene

Seed: cpd05520

MetaNetX: MNXM4117