Structure Database (LMSD)

Common Name
Methoxyspheroidene
Systematic Name
1,1'-Dimethoxy-3,4-didehydro-1,2,1',2',7',8'-hexahydro-psi,psi-carotene
Synonyms
  • 3',4',7',8'-Tetrahydrospirilloxanthin
LM ID
LMPR01070445
Formula
C42H64O2
Exact Mass
Calculate m/z
600.49063
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
Cereibacter sphaeroides (#1063)
Alphaproteobacteria (#28211)
Methoxyspheroidene and methoxyspheroidenone, two carotenoids from Rhodopseudomonas spheroides,
Phytochemistry, 1976

String Representations

InChiKey (Click to copy)
ICSVGZGOGZESCK-QETIOTSESA-N
InChi (Click to copy)
InChI=1S/C42H64O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-17,19,21-27,29-31H,18,20,28,32-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,31-19+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+
SMILES (Click to copy)
C(=C(/C)\C=C\CC(C)(C)OC)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CCCC(C)(OC)C

Other Databases

PubChem CID
87443299
Carotenoid ID
CA00100

Calculated Physicochemical Properties

Heavy Atoms 44
Rings
Aromatic Rings
Rotatable Bonds 20
Van der Waals Molecular Volume 723.70
Topological Polar Surface Area 18.46
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 13.21
Molar Refractivity 199.14

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