Structure Database (LMSD)

Common Name
2-Hydroxy-1',2'-dihydrotorulene 1',2'-oxide
Systematic Name
1',2'-Epoxy-3',4'-didehydro-1',2'-dihydro-β,psi-caroten-2-ol
Synonyms
LM ID
LMPR01070556
Formula
C40H54O2
Exact Mass
Calculate m/z
566.41238
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

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Buckleyzyma aurantiaca (#91979)
Cystobasidiomycetes (#432005)
Imported from Carotenoids DB http://carotenoiddb.jp/

String Representations

InChiKey (Click to copy)
OMKOWCZOYTTYAI-OWPBGTIHSA-N
InChi (Click to copy)
InChI=1S/C40H54O2/c1-30(18-13-20-32(3)21-15-23-34(5)25-29-38-40(9,10)42-38)16-11-12-17-31(2)19-14-22-33(4)24-27-36-35(6)26-28-37(41)39(36,7)8/h11-25,27,29,37-38,41H,26,28H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,27-24+,29-25+,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/C2OC2(C)C)=C(C)CC1

Other Databases

PubChem CID
87443090
Carotenoid ID
CA00250

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 2
Aromatic Rings
Rotatable Bonds 12
Van der Waals Molecular Volume 661.74
Topological Polar Surface Area 32.76
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 11.59
Molar Refractivity 185.83

Admin

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