Structure Database (LMSD)

Common Name
1-Methoxy-1,2-dihydrophytofluene
Systematic Name
1-Methoxy-1,2,7,8,7',8',11',12'-octahydro-psi,psi-carotene
Synonyms
LM ID
LMPR01070435
Formula
C41H66O
Exact Mass
Calculate m/z
574.511365
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
Rhodospirillum rubrum (#1085)
Alphaproteobacteria (#28211)
The mono- and dimethoxy-carotenoids of diphenylamine-inhibited cultures of rhodospirillum rubrum",
Phytochemistry, 1970

String Representations

InChiKey (Click to copy)
AGJDGLNRBJNDSS-XGUSNRRUSA-N
InChi (Click to copy)
InChI=1S/C41H66O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,16,20-22,25-28,31H,14-15,17-19,23-24,29-30,32-33H2,1-11H3/b13-12+,25-16+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+
SMILES (Click to copy)
C(=C(/C)\CCCC(C)(C)OC)/CC/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C

Other Databases

PubChem CID
87443150
Carotenoid ID
CA00143

Calculated Physicochemical Properties

Heavy Atoms 42
Rings
Aromatic Rings
Rotatable Bonds 21
Van der Waals Molecular Volume 702.89
Topological Polar Surface Area 9.23
Hydrogen Bond Donors
Hydrogen Bond Acceptors 1
logP 13.75
Molar Refractivity 192.64

Admin

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