Structure Database (LMSD)

Common Name
Isorenieratene-3,3'-diol
Systematic Name
phi,phi-Caroten-3,3-diol
Synonyms
LM ID
LMPR01071041
Formula
C40H48O2
Exact Mass
Calculate m/z
560.36543
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Brevibacterium linens (#1703)
Actinomycetes (#1760)
The pigments of Brevibacterium linens: Aromatic carotenoids,
Phytochemistry, 1983
Mycobacterium tuberculosis (#1773)
Actinomycetes (#1760)
The Mycobacterium tuberculosis ORF Rv0654 encodes a carotenoid oxygenase mediating central and excentric cleavage of conventional and aromatic carotenoids.,
FEBS J, 2010
Pubmed ID: 20929460

String Representations

InChiKey (Click to copy)
FWOPDDPAGBEMTG-QISQUURKSA-N
InChi (Click to copy)
InChI=1S/C40H48O2/c1-27(17-13-19-29(3)21-23-37-31(5)25-39(41)35(9)33(37)7)15-11-12-16-28(2)18-14-20-30(4)22-24-38-32(6)26-40(42)36(10)34(38)8/h11-26,41-42H,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+
SMILES (Click to copy)
C1(C)=C(C)C(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C=C/C2C(C)=CC(O)=C(C)C=2C)\C)=C(C)C=C1O

Other Databases

PubChem CID
10347800
Carotenoid ID
CA00775

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 2
Aromatic Rings 2
Rotatable Bonds 10
Van der Waals Molecular Volume 632.02
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 11.13
Molar Refractivity 185.15

Admin

Created at
17th Nov 2021
Updated at
10th Jan 2022