Structure Database (LMSD)

HO OH
Common Name
Parasiloxanthin
Systematic Name
7,8-Dihydro-β,β-carotene-3,3'-diol
Synonyms
LM ID
LMPR01070648
Formula
C40H58O2
Exact Mass
Calculate m/z
570.44368
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

String Representations

InChiKey (Click to copy)
ZAYHYNGKERKFHJ-ZRVUQIMUSA-N
InChi (Click to copy)
InChI=1S/C40H58O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,22,24-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+
SMILES (Click to copy)
C1C(C)(C)C(CC/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C)CC(O)CC2(C)C)=C(C)CC1O

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Silurus asotus (#30991)
Actinopteri (#186623)
New carotenoids, parasiloxanthin and 7,8-dihydroparasiloxanthin,
Tetrahedron Letts, 1976

Other Databases

PubChem CID
87445983
Carotenoid ID
CA00332

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 2
Aromatic Rings
Rotatable Bonds 11
Van der Waals Molecular Volume 667.02
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 11.34
Molar Refractivity 185.29

Admin

Created at
17th Nov 2021
Updated at
2nd Dec 2021