Structure Database (LMSD)

Common Name
Spirilloxanthin
Systematic Name
1,1'-Dimethoxy-3,4,3',4'-tetradehydro-1,2,1',2'-tetrahydro-psi,psi-carotene
Synonyms
  • Rhodoviolascin
LM ID
LMPR01070122
Formula
C42H60O2
Exact Mass
Calculate m/z
596.45933
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

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

References

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)
VAZQBTJCYODOSV-HZUCFJANSA-N
InChi (Click to copy)
InChI=1S/C42H60O2/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/h13-32H,33-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,31-19+,32-20+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+
SMILES (Click to copy)
C(/CC(OC)(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=C(\C=C\CC(OC)(C)C)/C)/C)\C)\C)\C

Other Databases

KEGG ID
C15881
CHEBI ID
35328
LIPIDBANK ID
VCA1040
PubChem CID
5366506
Carotenoid ID
CA00096

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 718.42
Topological Polar Surface Area 18.46
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 12.76
Molar Refractivity 198.96

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Created at
-
Updated at
21st Mar 2024