LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

Dihydroparasiloxanthin

Systematic Name

β,β-carotene-3,3'-diol

Synonyms

7,8,7',8'-Tetrahydrozeaxanthin

LM ID

LMPR01070093

Formula

C₄₀H₆₀O₂

Exact Mass

Calculate m/z

572.45933

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

DCNLLBVWQNTIMR-DDEWRDOISA-N

InChi (Click to copy)

InChI=1S/C40H60O2/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/h11-20,35-36,41-42H,21-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1

SMILES (Click to copy)

[C@H]1(CC(=C(CC/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/CCC2=C(C[C@H](CC2(C)C)O)C)C(C)(C)C1)C)O

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Silurus asotus (#30991)

Actinopteri (#186623)

New carotenoids, parasiloxanthin and 7,8-dihydroparasiloxanthin,
Tetrahedron Letts, 1976

DOI: 10.1016/S0040-4039(00)93942-X

Other Databases

LIPIDBANK ID

VCA1011

PubChem CID

16061230

Calculated Physicochemical Properties

Heavy Atoms 42

Rings 2

Aromatic Rings 0

Rotatable Bonds 12

Van der Waals Molecular Volume 669.66

Topological Polar Surface Area 40.46

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 2

logP 11.57

Molar Refractivity 185.38

Admin

Created at

Updated at

23rd Nov 2023