Structure Database (LMSD)

Common Name
18'-Hydroxytorulene
Systematic Name
3',4'-Didehydro-β,psi-caroten-18'-ol
Synonyms
LM ID
LMPR01070510
Formula
C40H54O
Exact Mass
Calculate m/z
550.417465
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
Myxococcus sp. (#1929279)
Myxococcia (#32015)
Carotenoidsof the Fruiting Gliding Myxobacterium, Myxococeus sp. MY-18, Isolated from Lake Sediment: Accumulation of Phyteene and Keto-myxocoxanthin Glucoside Ester,
Bioscience, Biotechnology, and Biochemistry, 1995

String Representations

InChiKey (Click to copy)
KOOCNDCXBAIOHI-QTYVSJNWSA-N
InChi (Click to copy)
InChI=1S/C40H54O/c1-32(2)17-12-26-38(31-41)27-15-24-35(5)22-13-20-33(3)18-10-11-19-34(4)21-14-23-36(6)28-29-39-37(7)25-16-30-40(39,8)9/h10-15,17-24,26-29,41H,16,25,30-31H2,1-9H3/b11-10+,20-13+,21-14+,24-15+,26-12+,29-28+,33-18+,34-19+,35-22+,36-23+,38-27-
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(\CO)/C=C/C=C(\C)/C)=C(C)CC1

Other Databases

PubChem CID
87442601
Carotenoid ID
CA00223

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

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