Structure Database (LMSD)

Common Name
Plectaniaxanthin
Systematic Name
(2'R)-3',4'-Didehydro-1',2'-dihydro-β,psi-carotene-1',2'-diol
Synonyms
  • (2'R)-Plectaniaxanthin
LM ID
LMPR01070186
Formula
C40H56O2
Exact Mass
Calculate m/z
568.42803
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

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Plectania (#36919)
Pezizomycetes (#147549)
Chirality of plectaniaxanthin,
Phytochemistry, 1982

String Representations

InChiKey (Click to copy)
OMJAWWPQNWDDBQ-MKDDNQRQSA-N
InChi (Click to copy)
InChI=1S/C40H56O2/c1-31(19-13-21-33(3)22-15-24-35(5)27-29-38(41)40(9,10)42)17-11-12-18-32(2)20-14-23-34(4)26-28-37-36(6)25-16-30-39(37,7)8/h11-15,17-24,26-29,38,41-42H,16,25,30H2,1-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,29-27+,31-17+,32-18+,33-21+,34-23+,35-24+/t38-/m1/s1
SMILES (Click to copy)
C1(=C(C)CCCC1(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=C(\C)/C=C/[C@@H](O)C(C)(C)O

Other Databases

LIPIDBANK ID
VCA1104
PubChem CID
16061293
Carotenoid ID
CA00206

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 674.10
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 11.29
Molar Refractivity 187.29

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Created at
-
Updated at
9th May 2022