Structure Database (LMSD)

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
View MassBank spectra

Classification

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

References

Taxonomy Information

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

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

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

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Created at
-
Updated at
23rd Nov 2023