Structure Database (LMSD)

Common Name
Neurosporaxanthin methyl ester
Systematic Name
Methyl 4'-apo-β,psi-caroten-4'-oate
Synonyms
LM ID
LMPR01070595
Formula
C36H48O2
Exact Mass
Calculate m/z
512.36543
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]
C40 isoprenoids (tetraterpenes) [PR0107]

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Verticillium (#1036719)
Sordariomycetes (#147550)
Natural β-apo-4′-carotenoic acid methyl ester in the fungus Verticillium agaricinum,
Phytochemistry, 1977

String Representations

InChiKey (Click to copy)
CXZXVEIFQBEHTM-HHOXJLNZSA-N
InChi (Click to copy)
InChI=1S/C36H48O2/c1-28(18-12-20-30(3)22-14-23-33(6)35(37)38-9)16-10-11-17-29(2)19-13-21-31(4)25-26-34-32(5)24-15-27-36(34,7)8/h10-14,16-23,25-26H,15,24,27H2,1-9H3/b11-10+,18-12+,19-13+,22-14+,26-25+,28-16+,29-17+,30-20+,31-21+,33-23+
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(=O)OC)=C(C)CC1

Other Databases

PubChem CID
5380055
Carotenoid ID
CA00288

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 1
Aromatic Rings
Rotatable Bonds 12
Van der Waals Molecular Volume 604.90
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 10.20
Molar Refractivity 166.83

Admin

Created at
17th Nov 2021
Updated at
8th Oct 2024