Structure Database (LMSD)

Common Name
Neurosporaxanthin
Systematic Name
4'-Apo-β,psi-caroten-4'-oic acid
Synonyms
LM ID
LMPR01070206
Formula
C35H46O2
Exact Mass
Calculate m/z
498.349781
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum
View studies deposited in Metabolomics Workbench in which this molecule has been identified

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Neurospora crassa (#5141)
Sordariomycetes (#147550)
Fungal carotenoids. II. The structure of the carotenoid acid neurosporaxanthin.,
Acta Chem Scand, 1965
Pubmed ID: 5858048

String Representations

InChiKey (Click to copy)
UGJYMKZYSUMAKJ-ZGMBEONKSA-N
InChi (Click to copy)
InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+
SMILES (Click to copy)
C1(=C(C)CCCC1(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)O

Other Databases

KEGG ID
C08607
CHEBI ID
7540
LIPIDBANK ID
VCA1124
PubChem CID
637039
Carotenoid ID
CA00287

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 1
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 587.60
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 10.11
Molar Refractivity 162.45

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Created at
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Updated at
10th Dec 2025