Structure Database (LMSD)

Common Name
1-Hydroxy-3,4,7,8,1',2',11',12'-octahydrospherioidene
Systematic Name
1'-Methoxy-1,2,7,8,11,12,1',2',7',8'-decahydro-psi,psi-caroten-1-ol
Synonyms
LM ID
LMPR01070442
Formula
C41H68O2
Exact Mass
Calculate m/z
592.52193
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
DKIOUIRUWIOCNQ-URKAQNBVSA-N
InChi (Click to copy)
InChI=1S/C41H68O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-13,15,20-21,23-25,28-29,42H,14,16-19,22,26-27,30-33H2,1-11H3/b13-12+,23-15+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+
SMILES (Click to copy)
C(=C(/C)\CCCC(C)(OC)C)/CC/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCCC(O)(C)C

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rhodospirillum rubrum (#1085)
Alphaproteobacteria (#28211)
Imported from Carotenoids DB http://carotenoiddb.jp/

Other Databases

PubChem CID
87443963
Carotenoid ID
CA00136

Calculated Physicochemical Properties

Heavy Atoms 43
Rings
Aromatic Rings
Rotatable Bonds 22
Van der Waals Molecular Volume 714.32
Topological Polar Surface Area 29.46
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 13.23
Molar Refractivity 194.64

Admin

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