Structure Database (LMSD)

Common Name
3,4,3',4',7',8',11',12'-Octahydrospirilloxanthin
Systematic Name
1,1'-Dimethoxy-1,2,7,8,11,12,1',2'-octahydro-psi,psi-carotene
Synonyms
LM ID
LMPR01070447
Formula
C42H68O2
Exact Mass
Calculate m/z
604.52193
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]

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)
GSEWQLJSYYGYGP-MAGFNOCXSA-N
InChi (Click to copy)
InChI=1S/C42H68O2/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/h13-15,17,21-23,25-27,29-30H,16,18-20,24,28,31-34H2,1-12H3/b14-13+,23-15+,27-17+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+
SMILES (Click to copy)
C(=C(/C)\CCCC(C)(C)OC)/CC/C(/C)=C/CC/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCCC(C)(OC)C

Other Databases

PubChem CID
87442556
Carotenoid ID
CA00139

Calculated Physicochemical Properties

Heavy Atoms 44
Rings
Aromatic Rings
Rotatable Bonds 22
Van der Waals Molecular Volume 728.98
Topological Polar Surface Area 18.46
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 13.66
Molar Refractivity 199.33

Admin

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