Structure Database (LMSD)

Common Name
2-Hydroxy-monocyclic-phytofluene 1',2'-oxide
Systematic Name
1',2'-Epoxy-7,8,11,12,1',2',7',8'-octahyro-β,psi-caroten-2-ol
Synonyms
LM ID
LMPR01070559
Formula
C40H62O2
Exact Mass
Calculate m/z
574.47498
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
Buckleyzyma aurantiaca (#91979)
Cystobasidiomycetes (#432005)
Imported from Carotenoids DB http://carotenoiddb.jp/

String Representations

InChiKey (Click to copy)
GGFJHELADQVBIN-VTJOHGFFSA-N
InChi (Click to copy)
InChI=1S/C40H62O2/c1-30(18-13-20-32(3)21-15-23-34(5)25-29-38-40(9,10)42-38)16-11-12-17-31(2)19-14-22-33(4)24-27-36-35(6)26-28-37(41)39(36,7)8/h11-13,16-18,20,22-23,37-38,41H,14-15,19,21,24-29H2,1-10H3/b12-11+,18-13+,30-16+,31-17+,32-20+,33-22+,34-23+
SMILES (Click to copy)
C1(O)C(C)(C)C(CC/C(/C)=C/CC/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CCC2OC2(C)C)=C(C)CC1

Other Databases

PubChem CID
87443217
Carotenoid ID
CA00251

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 2
Aromatic Rings
Rotatable Bonds 16
Van der Waals Molecular Volume 672.30
Topological Polar Surface Area 32.76
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 12.49
Molar Refractivity 186.21

Admin

Created at
17th Nov 2021
Updated at
29th Nov 2021