Structure Database (LMSD)

Common Name
Nonaprene
Systematic Name
2-(3-Methylbut-2-enyl)-ε,psi-carotene
Synonyms
LM ID
LMPR01080016
Formula
C45H64
Exact Mass
Calculate m/z
604.500801
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
Corynebacterium glutamicum (#1718)
Actinomycetes (#1760)
Detailed biosynthetic pathway to decaprenoxanthin diglucoside in Corynebacterium glutamicum and identification of novel intermediates.,
Arch Microbiol, 2001
Pubmed ID: 11511870

String Representations

InChiKey (Click to copy)
DFDWGGSDLBSJMW-LXKGNRKPSA-N
InChi (Click to copy)
InChI=1S/C45H64/c1-35(2)19-15-22-39(7)25-17-27-40(8)26-16-23-37(5)20-13-14-21-38(6)24-18-28-41(9)30-34-44-42(10)31-33-43(45(44,11)12)32-29-36(3)4/h13-14,16-21,23-31,34,43-44H,15,22,32-33H2,1-12H3/b14-13+,23-16+,24-18+,27-17+,34-30+,37-20+,38-21+,39-25+,40-26+,41-28+
SMILES (Click to copy)
C1(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/C=C(\C)/CC/C=C(\C)/C)C(C)=CC1

Other Databases

PubChem CID
10167700
Carotenoid ID
CA00909

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 1
Aromatic Rings
Rotatable Bonds 15
Van der Waals Molecular Volume 740.38
Topological Polar Surface Area 0.00
Hydrogen Bond Donors
Hydrogen Bond Acceptors
logP 14.21
Molar Refractivity 206.33

Admin

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