Structure Database (LMSD)

Common Name
2'-Hydroxy-1',2'-dihydrotorulene
Systematic Name
3',4'-Didehydro-1',2'-dihydro-β,psi-caroten-2'-ol
Synonyms
LM ID
LMPR01070515
Formula
Exact Mass
Calculate m/z
552.433116
Status
Curated

Classification

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Papiliotrema laurentii (#5418)
Tremellomycetes (#155616)
Imported from Carotenoids DB http://carotenoiddb.jp/

String Representations

InChiKey (Click to copy)
UVPYSBFJYUREBT-IWTFSDIBSA-N
InChi (Click to copy)
InChI=1S/C40H56O/c1-31(2)39(41)29-27-36(7)24-15-22-34(5)21-13-19-32(3)17-11-12-18-33(4)20-14-23-35(6)26-28-38-37(8)25-16-30-40(38,9)10/h11-15,17-24,26-29,31,39,41H,16,25,30H2,1-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,29-27+,32-17+,33-18+,34-21+,35-23+,36-24+
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/C=C(\C)/C=C/C(O)C(C)C)=C(C)CC1

Other Databases

PubChem CID
Carotenoid ID

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 1
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 665.31
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 11.88
Molar Refractivity 185.31

Admin

Created at
17th Nov 2021
Updated at
25th Nov 2021