Structure Database (LMSD)

Common Name
Anhydrodiatoxanthin
Systematic Name
(3R)-3',4',7',8'-Tetradehydro-β,β-caroten-3-ol
Synonyms
LM ID
LMPR01070631
Formula
C40H52O
Exact Mass
Calculate m/z
548.401816
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
Eutreptiella gymnastica (#73025)
Euglenida (#3035)
Algal carotenoids with novel end groups,
Phytochemistry, 1984

String Representations

InChiKey (Click to copy)
HIEWDDDGAPECJM-VRIJQTGVSA-N
InChi (Click to copy)
InChI=1S/C40H52O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-22,24,26,36,41H,27-29H2,1-10H3/b12-11+,18-13+,19-14+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1
SMILES (Click to copy)
C(=C/C1C(C)(C)C[C@H](O)CC=1C)\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C#CC1=C(C)C=CCC1(C)C

Other Databases

PubChem CID
163031274
Carotenoid ID
CA00320

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 2
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 650.31
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 11.09
Molar Refractivity 181.84

Admin

Created at
17th Nov 2021
Updated at
1st Dec 2021