Structure Database (LMSD)

Common Name
Webbiaxanthin
Systematic Name
5,5'-Dihydroxy-5,6,5',6'-tetrahydro-β,β-carotene-3,3'-dione
Synonyms
LM ID
LMPR01070824
Formula
C40H56O4
Exact Mass
Calculate m/z
600.41786
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
Lonicera webbiana (#1043444)
Magnoliopsida (#3398)
Ketocarotinoids of the Berries from Lonicera webbiana and Lonicera ruprechtiana,
Z Naturforsch C, 1973

String Representations

InChiKey (Click to copy)
UQPJAOBKQRHNHL-DKLMTRRASA-N
InChi (Click to copy)
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35-37(5,6)25-33(41)27-39(35,9)43)15-11-12-16-30(2)18-14-20-32(4)22-24-36-38(7,8)26-34(42)28-40(36,10)44/h11-24,35-36,43-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
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/C2C(C)(O)CC(=O)CC2(C)C)C(C)(O)CC1=O

Other Databases

PubChem CID
87444055
Carotenoid ID
CA00555

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 2
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 681.96
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 9.64
Molar Refractivity 186.02

Admin

Created at
17th Nov 2021
Updated at
14th Dec 2021