LIPID MAPS

Structure Database (LMSD)

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Common Name

Apo-8'-violaxanthin

Systematic Name

(3S,5R,6S)-5,6-Epoxy-3-hydroxy-8'-apo-β-caroten-8'-al

Synonyms

Beta-Citraurin-epoxide

LM ID

LMPR01071077

Formula

C₃₀H₄₀O₃

Exact Mass

Calculate m/z

448.297746

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

View NP-MRD ID(NMR) spectrum

Classification

References

Comments

Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Citrus sinensis (#2711)

Magnoliopsida (#3398)

β-Citraurin epoxide, a new carotenoid from valencia orange peel,
Phytochemistry, 1980

DOI: 10.1016/0031-9422(80)87029-4

String Representations

InChiKey (Click to copy)

TUSQPOXZYYVVMH-WMRQXDNJSA-N

InChi (Click to copy)

InChI=1S/C30H40O3/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-30-28(5,6)20-27(32)21-29(30,7)33-30/h8-19,22,27,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t27-,29+,30-/m0/s1

SMILES (Click to copy)

C1C(C)(C)[C@@]2(O[C@]2(C)C[C@H]1O)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=O

Other Databases

PubChem CID

14235481

Carotenoid ID

CA00837

Calculated Physicochemical Properties

Heavy Atoms 33

Rings 2

Aromatic Rings

Rotatable Bonds 9

Van der Waals Molecular Volume 505.45

Topological Polar Surface Area 49.83

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 3

logP 7.76

Molar Refractivity 140.43

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Created at

13th Jun 2025

Updated at