Structure Database (LMSD)

Common Name
Apo-12'-violaxanthal
Systematic Name
(3S,5R,6S)-5,6-epoxy-3-hydroxy-5,6-dihydro-12'-apo-β-caroten-12'-al
Synonyms
LM ID
LMPR01070294
Formula
Exact Mass
Calculate m/z
382.250796
Status
Curated

Classification

References

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

String Representations

InChiKey (Click to copy)
CAXVJDRXJFKYQP-LKODNMENSA-N
InChi (Click to copy)
InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-25-23(4,5)16-22(27)17-24(25,6)28-25/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t22-,24+,25-/m0/s1
SMILES (Click to copy)
C(=O)/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)\C

Other Databases

KEGG ID
CHEBI ID
PubChem CID
Carotenoid ID

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 2
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 424.23
Topological Polar Surface Area 49.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 6.26
Molar Refractivity 117.53

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Created at
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Updated at
13th Jun 2025