Structure Database (LMSD)

Common Name
Dinoxanthin
Systematic Name
(3S,5R,6S,3'S,5'R,6'R)-5,6-Epoxy-3'-ethanoyloxy-6',7'-didehydro-5,6,5',6'-tetrahydro-β,β-carotene-3,5'-diol
Synonyms
LM ID
LMPR01070746
Formula
C42H58O5
Exact Mass
Calculate m/z
642.428425
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

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
Gymnodinium (#2955)
Dinophyceae (#2864)
Carotenoids of the Dinophyceae,
Phytochemistry, 1974

String Representations

InChiKey (Click to copy)
PVNVIBOWBAPFOE-GYMZYDTCSA-N
InChi (Click to copy)
InChI=1S/C42H58O5/c1-30(18-14-20-32(3)22-23-37-38(6,7)28-36(46-34(5)43)29-40(37,10)45)16-12-13-17-31(2)19-15-21-33(4)24-25-42-39(8,9)26-35(44)27-41(42,11)47-42/h12-22,24-25,35-36,44-45H,26-29H2,1-11H3/b13-12+,18-14+,19-15+,25-24+,30-16+,31-17+,32-20+,33-21+/t23-,35-,36-,40+,41+,42-/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=[C@]=C1[C@@](O)(C)C[C@@H](OC(=O)C)CC1(C)C

Other Databases

PubChem CID
6443021
Carotenoid ID
CA00429
PDB ID
UIX

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 3
Aromatic Rings
Rotatable Bonds 11
Van der Waals Molecular Volume 712.99
Topological Polar Surface Area 79.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 10.72
Molar Refractivity 196.18

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Created at
17th Nov 2021
Updated at
10th Dec 2021