Structure Database (LMSD)

Common Name
2-Hydroxyplectaniaxanthin
Systematic Name
3',4'-Didehydro-1',2'-dihydro-β,psi-carotene-2,1',2'-triol
Synonyms
LM ID
LMPR01070530
Formula
C40H56O3
Exact Mass
Calculate m/z
584.422945
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Buckleyzyma aurantiaca (#91979)
Cystobasidiomycetes (#432005)
Isolation and identification of 2-hydroxyplectaniaxanthin from Rhodotorula aurantiaca,
Phytochemistry, 1973

String Representations

InChiKey (Click to copy)
KIFXLIDQNLMTHV-KYTIYTEMSA-N
InChi (Click to copy)
InChI=1S/C40H56O3/c1-30(18-13-20-32(3)21-15-23-34(5)25-28-38(42)40(9,10)43)16-11-12-17-31(2)19-14-22-33(4)24-27-36-35(6)26-29-37(41)39(36,7)8/h11-25,27-28,37-38,41-43H,26,29H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,27-24+,28-25+,30-16+,31-17+,32-20+,33-22+,34-23+
SMILES (Click to copy)
C1(O)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=C/C(O)C(C)(O)C)=C(C)CC1

Other Databases

PubChem CID
87443533
Carotenoid ID
CA00227

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 1
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 682.89
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 10.54
Molar Refractivity 189.19

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Created at
17th Nov 2021
Updated at
26th Nov 2021