Structure Database (LMSD)

OH
Common Name
16'-Hydroxytorulene
Systematic Name
3',4'-Didehydro-β,psi-caroten-16'-ol
Synonyms
LM ID
LMPR01070509
Formula
C40H54O
Exact Mass
Calculate m/z
550.417465
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)
DOLAYTVSJQMCNE-HMHVFHPLSA-N
InChi (Click to copy)
InChI=1S/C40H54O/c1-32(19-12-21-34(3)22-13-23-35(4)24-15-26-37(6)31-41)17-10-11-18-33(2)20-14-25-36(5)28-29-39-38(7)27-16-30-40(39,8)9/h10-15,17-26,28-29,41H,16,27,30-31H2,1-9H3/b11-10+,19-12+,20-14+,22-13+,24-15+,29-28+,32-17+,33-18+,34-21+,35-23+,36-25+,37-26+
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=C(\C)/CO)=C(C)CC1

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rhodotorula mucilaginosa (#5537)
Microbotryomycetes (#162481)
Imported from Carotenoids DB http://carotenoiddb.jp/

Other Databases

PubChem CID
101439922
Carotenoid ID
CA00222

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 1
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 662.67
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 11.81
Molar Refractivity 185.29

Admin

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