Structure Database (LMSD)

Common Name
1,2-Dihydrophytofluene
Systematic Name
1,2,7,8,11,12,7',8'-Octahydro-psi,psi-carotene
Synonyms
LM ID
LMPR01070406
Formula
Exact Mass
Calculate m/z
544.5008
Status
Active

Classification

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Blastochloris viridis (#1079)
Alphaproteobacteria (#28211)
A novel series of 1,2-dihydro carotenoids.,
Int Z Vitaminforsch, 1970
Pubmed ID: 5450993

String Representations

InChiKey (Click to copy)
ZCUUKNCNGWTGFD-OUOOUFEBSA-N
InChi (Click to copy)
InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19,21-22,25,27-30,34H,13-14,16-18,20,23-24,26,31-32H2,1-10H3/b12-11+,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
SMILES (Click to copy)
C(=C(/C)\CCCC(C)C)/CC/C(/C)=C/CC/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C

Other Databases

PubChem CID
Carotenoid ID

Calculated Physicochemical Properties

Heavy Atoms 40
Rings
Aromatic Rings
Rotatable Bonds 20
Van der Waals Molecular Volume 676.80
Topological Polar Surface Area 0.00
Hydrogen Bond Donors
Hydrogen Bond Acceptors
logP 13.69
Molar Refractivity 185.88

Admin

Created at
17th Nov 2021
Updated at
22nd Nov 2021