Structure Database (LMSD)

OH OH
Common Name
Dihydroxypirardixanthin
Systematic Name
(4S,5S,6S,4'S,5'S,6'S)-5,6,5',6',-Tetrahydro-β,β-carotene-4,4'-diol
Synonyms
  • 4,4'-dihydroxypirardixanthin
LM ID
LMPR01070647
Formula
C40H60O2
Exact Mass
Calculate m/z
572.45933
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)
JNTVTBGQHNNOKM-XARAUNOHSA-N
InChi (Click to copy)
InChI=1S/C40H60O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24,33-38,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,35?,36?,37-,38-/m0/s1
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/C2[C@H](C)[C@@H](O)CCC2(C)C)[C@H](C)[C@@H](O)C1

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Hydra (#6083)
Hydrozoa (#6074)
Some carotenoids in Hydra.,
Comp Biochem Physiol, 1965
Pubmed ID: 4379504
Fusinus (#6487)
Gastropoda (#6448)
Carotenoids of shellfishes—VIII. Comparative biochemical studies of carotenoids in three species of spindle shell, Fusinus perplexus, F. perplexus ferrugineus and F. forceps,
Comparative Biochemistry and Physiology, 1986

Other Databases

Carotenoid ID
CA00334

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 2
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 669.66
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 10.99
Molar Refractivity 185.10

Admin

Created at
17th Nov 2021
Updated at
9th May 2022