Structure Database (LMSD)

Common Name
Deshydroxydecaprenoxanthin
Systematic Name
2-(4-Hydroxy-3-methylbut-2-enyl)-2'-(3-methylbut-2-enyl)-ε,ε-carotene
Synonyms
LM ID
LMPR01080046
Formula
C50H72O
Exact Mass
Calculate m/z
688.558315
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
Polyterpenes [PR0108]

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cellulomonas (#1707)
Actinomycetes (#1760)
Imported from Carotenoids DB http://carotenoiddb.jp/

String Representations

InChiKey (Click to copy)
KLRUZCOWGGBNGT-DONKKUMZSA-N
InChi (Click to copy)
InChI=1S/C50H72O/c1-37(2)24-30-45-32-28-43(8)47(49(45,10)11)34-26-40(5)22-16-20-38(3)18-14-15-19-39(4)21-17-23-41(6)27-35-48-44(9)29-33-46(50(48,12)13)31-25-42(7)36-51/h14-29,34-35,45-48,51H,30-33,36H2,1-13H3/b15-14+,20-16+,21-17+,34-26+,35-27+,38-18+,39-19+,40-22+,41-23+,42-25+
SMILES (Click to copy)
C1(C/C=C(\C)/CO)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/C2C(C)=CCC(C/C=C(\C)/C)C2(C)C)C(C)=CC1

Other Databases

PubChem CID
171120035
Carotenoid ID
CA00939

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 2
Aromatic Rings
Rotatable Bonds 15
Van der Waals Molecular Volume 823.31
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 14.74
Molar Refractivity 229.00

Admin

Created at
17th Nov 2021
Updated at
8th Dec 2021