Structure Database (LMSD)

Common Name
Latoxanthin
Systematic Name
(3S,5R,6R,3'S,5'R,6'S)-5',6'-Epoxy-5,6,5',6'-tetrahydro-β,β-carotene-3,5,6,3'-tetorol
Synonyms
LM ID
LMPR01070745
Formula
C40H58O5
Exact Mass
Calculate m/z
618.428425
Status
Active
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
Rosa foetida (#74629)
Magnoliopsida (#3398)
Eine Neuuntersuchung der Carotinoide aus Rosa foetida: Struktur von 12 neuen Carotinoiden; stereoisomere Luteoxanthine, Auroxanthine, Latoxanthine und Latochrome,
Helv Chim Acta, 1984

String Representations

InChiKey (Click to copy)
IHFACKVTKFGBBA-UVAHLJQVSA-N
InChi (Click to copy)
InChI=1S/C40H58O5/c1-29(17-13-19-31(3)21-23-39(44)35(5,6)25-33(41)27-37(39,9)43)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)45-40/h11-24,33-34,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39+,40-/m0/s1
SMILES (Click to copy)
C1C(C)(C)[C@](O)(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)[C@@](O)(C)C[C@H]1O

Other Databases

PubChem CID
102150983
Carotenoid ID
CA00426

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 3
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 683.67
Topological Polar Surface Area 93.45
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 9.64
Molar Refractivity 189.64

Admin

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