Structure Database (LMSD)

Common Name
3,4,11',12'-Tetrahydrospheroidene
Systematic Name
1-Methoxy-1,2,7',8',11',12'-hexahydro-psi,psi-carotene
Synonyms
LM ID
LMPR01070434
Formula
C41H64O
Exact Mass
Calculate m/z
572.495715
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

Biological Context

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)
BISHVLROUFQUDS-LYYKGUCYSA-N
InChi (Click to copy)
InChI=1S/C41H64O/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/h12-13,16,18,20-22,25-28,30-31H,14-15,17,19,23-24,29,32-33H2,1-11H3/b13-12+,25-16+,30-18+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+
SMILES (Click to copy)
C(=C(/C)\CCCC(C)(OC)C)/C=C/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
87443679
Carotenoid ID
CA00089

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 0
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 700.25
Topological Polar Surface Area 9.23
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 13.52
Molar Refractivity 192.55

Admin

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