Structure Database (LMSD)

Common Name
Tedaniaxanthin
Systematic Name
(3R)-7,8-Didehydro-β,chi-caroten-3-ol
Synonyms
  • Allopurpurin
LM ID
LMPR01070992
Formula
Exact Mass
Calculate m/z
546.386165
Status
Active

Classification

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Clathria prolifera (#1190602)
Demospongiae (#6042)
Carotenoids of the marine sponge Microciona prolifera,
Comparative Biochemistry and Physiology, 1980

String Representations

InChiKey (Click to copy)
SIBBLZCWSMCOKD-YMGIVJASSA-N
InChi (Click to copy)
InChI=1S/C40H50O/c1-29(17-13-19-31(3)21-24-37-25-23-33(5)35(7)36(37)8)15-11-12-16-30(2)18-14-20-32(4)22-26-39-34(6)27-38(41)28-40(39,9)10/h11-21,23-25,38,41H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,24-21+,29-15+,30-16+,31-19+,32-20+/t38-/m1/s1
SMILES (Click to copy)
C1C(C)(C)C(C#C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=CC=C(C)C(C)=C2C)=C(C)C[C@H]1O

Other Databases

PubChem CID
Carotenoid ID

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 2
Aromatic Rings 1
Rotatable Bonds 8
Van der Waals Molecular Volume 636.77
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 10.87
Molar Refractivity 182.14

Admin

Created at
17th Nov 2021
Updated at
10th Jan 2022