Structure Database (LMSD)

O OH
Common Name
1',2'-Dihydro-2'-hydroxy-3',4'-dehydro-4-keto-gamma-carotene
Systematic Name
2'-Hydroxy-3',4'-didehydro-1',2'-dihydro-β,psi-caroten-4-one
Synonyms
LM ID
LMPR01070569
Formula
C40H54O2
Exact Mass
Calculate m/z
566.41238
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)
NGIIOMDOBUQGHE-HXUYHKCISA-N
InChi (Click to copy)
InChI=1S/C40H54O2/c1-30(2)38(41)27-25-35(7)23-15-21-33(5)20-13-18-31(3)16-11-12-17-32(4)19-14-22-34(6)24-26-37-36(8)39(42)28-29-40(37,9)10/h11-27,30,38,41H,28-29H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,31-16+,32-17+,33-20+,34-22+,35-23+
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(\C)/C=C/C=C(\C)/C=C/C(O)C(C)C)=C(C)C(=O)C1

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mycolicibacterium smegmatis (#1772)
Actinomycetia (#1760)
Imported from Carotenoids DB http://carotenoiddb.jp/

Other Databases

PubChem CID
87443667
Carotenoid ID
CA00258

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 1
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 671.46
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 11.06
Molar Refractivity 185.70

Admin

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