LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

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

Main

Classification

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

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

DOI: 10.1515/znc-1973-7-813

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