Structure Database (LMSD)

OH
Common Name
Dihydroisopentenyldehydrorhodopin
Systematic Name
(2S)-2-(3-Methylbut-2-enyl)-1,2-dihydro-psi,psi-caroten-1-ol
Synonyms
LM ID
LMPR01080011
Formula
Exact Mass
Calculate m/z
622.511365
Status
Active

Main

Classification

String Representations

InChiKey (Click to copy)
DBNMXBPBTSCRMV-DHRLHYKWSA-N
InChi (Click to copy)
InChI=1S/C45H66O/c1-36(2)20-15-23-40(7)26-18-29-41(8)27-16-24-38(5)21-13-14-22-39(6)25-17-28-42(9)30-19-31-43(10)33-35-44(45(11,12)46)34-32-37(3)4/h13-14,16-22,24-32,44,46H,15,23,33-35H2,1-12H3/b14-13+,24-16+,25-17+,29-18+,30-19+,38-21+,39-22+,40-26+,41-27+,42-28+,43-31+/t44-/m0/s1
SMILES (Click to copy)
C(=C(/C)\CC[C@H](C/C=C(/C)\C)C(C)(C)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)/CC/C=C(\C)/C

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Haloarcula japonica (#29282)
Halobacteria (#183963)
Complete biosynthetic pathway of the C50 carotenoid bacterioruberin from lycopene in the extremely halophilic archaeon Haloarcula japonica.,
J Bacteriol, 2015
Pubmed ID: 25712483

Other Databases

CHEBI ID
PubChem CID
Carotenoid ID

Calculated Physicochemical Properties

Heavy Atoms 46
Rings
Aromatic Rings
Rotatable Bonds 19
Van der Waals Molecular Volume 761.53
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 14.00
Molar Refractivity 210.49

Admin

Created at
17th Nov 2021
Updated at
3rd Dec 2021