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 0
Aromatic Rings 0
Rotatable Bonds 22
Van der Waals Molecular Volume 728.98
Topological Polar Surface Area 18.46
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 13.66
Molar Refractivity 199.33

Admin

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