Structure Database (LMSD)

Common Name
9'-Hydroxy-9'-apo-epsilon,psi-caroten-3-one
Systematic Name
9'-Hydroxy-9'-apo-ε,psi-caroten-3-one
Synonyms
LM ID
LMPR01070607
Formula
C29H38O2
Exact Mass
Calculate m/z
418.28718
Status
Active
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
unidentified (#32644)
Imported from Carotenoids DB http://carotenoiddb.jp/

String Representations

InChiKey (Click to copy)
TZRGXVRDLYKUHZ-HVINYWROSA-N
InChi (Click to copy)
InChI=1S/C29H38O2/c1-22(12-8-9-13-23(2)16-11-17-26(5)30)14-10-15-24(3)18-19-28-25(4)20-27(31)21-29(28,6)7/h8-20,28,30H,21H2,1-7H3/b9-8+,14-10+,16-11+,19-18+,22-12+,23-13+,24-15+,26-17+
SMILES (Click to copy)
C1C(C)(C)C(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/O)\C)C(C)=CC1=O

Other Databases

PubChem CID
171119166
Carotenoid ID
CA00879

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 1
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 489.08
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 8.07
Molar Refractivity 134.87

Admin

Created at
17th Nov 2021
Updated at
1st Dec 2021