Structure Database (LMSD)

Common Name
11',12'-Dehydrononaprenoxanthin
Systematic Name
(2R,6R)-2-(4-Hydroxy-3-methylbut-2-enyl)-7',8'-dihydro-ε,psi-carotene
Synonyms
LM ID
LMPR01080018
Formula
C45H66O
Exact Mass
Calculate m/z
622.511366
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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
Agromyces mediolanus (#41986)
Actinomycetes (#1760)
Occurrence of C40 and C45 carotenoids in the C50 carotenoid system of Flavobacterium dehydrogenans.,
Nature, 1969
Pubmed ID: 5352900

String Representations

InChiKey (Click to copy)
DTLIRULAENPIHE-GNZYJJGCSA-N
InChi (Click to copy)
InChI=1S/C45H66O/c1-35(2)18-14-21-38(5)24-16-26-39(6)25-15-22-36(3)19-12-13-20-37(4)23-17-27-40(7)29-33-44-42(9)30-32-43(45(44,10)11)31-28-41(8)34-46/h12-13,15,17-20,22-25,27-30,33,43-44,46H,14,16,21,26,31-32,34H2,1-11H3/b13-12+,22-15+,23-17+,33-29+,36-19+,37-20+,38-24+,39-25+,40-27+,41-28+/t43-,44+/m0/s1
SMILES (Click to copy)
[C@@H]1(C/C=C(\C)/CO)C(C)(C)[C@H](/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C)C(C)=CC1

Other Databases

PubChem CID
162966451
Carotenoid ID
CA00910

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 1
Aromatic Rings
Rotatable Bonds 17
Van der Waals Molecular Volume 751.81
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 13.69
Molar Refractivity 208.33

Admin

Created at
17th Nov 2021
Updated at
3rd Dec 2021