Structure Database (LMSD)

Common Name
1-Hydroxy-1,2-dihydrophytofluene
Systematic Name
1,2,7,8,7',8',11',12'-Octahydro-psi,psi-caroten-1-ol
Synonyms
LM ID
LMPR01070425
Formula
C40H64O
Exact Mass
Calculate m/z
560.495715
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]

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/

String Representations

InChiKey (Click to copy)
CQOHINZSZJTFLS-FEBKVIDOSA-N
InChi (Click to copy)
InChI=1S/C40H64O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,15,19-21,24-27,30,41H,13-14,16-18,22-23,28-29,31-32H2,1-10H3/b12-11+,24-15+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+
SMILES (Click to copy)
C(=C(/C)\CCCC(C)(C)O)/CC/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
6443014
Carotenoid ID
CA00132

Calculated Physicochemical Properties

Heavy Atoms 41
Rings
Aromatic Rings
Rotatable Bonds 20
Van der Waals Molecular Volume 685.59
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 13.09
Molar Refractivity 187.85

Admin

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