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Entry
CA00907                                                            

Classification
Carotenoid Name
2-Isopentenyl-3,4-dehydrorhodopin;
Isopentenyldehydrorhodopin;
IDR
IUPAC name (2S)-2-(3-Methylbut-2-enyl)-3,4-didehydro-1,2-dihydro-psi,psi-caroten-1-ol
Formula
C45H64O
Molecular Weight 
620.962 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12
Number of
conjugated multiple bonds 
12
Isomers 
InChI
InChI=1S/C45H64O/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/h13-14,16-22,24-33,35,44,46H,15,23,34H2,1-12H3/b14-13+,24-16+,25-17+,29-18+,30-19+,35-33+,38-21+,39-22+,40-26+,41-27+,42-28+,43-31+/t44-/m0/s1
InChIKey
KMABSCJZIWNFFA-MBGUUZMHSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CCC=C(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/[C@@H](C(O)(C)C)CC=C(C)C)\C)\C
XLogP
15.015
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
1
LipinskiFailures
2
Complexity of molecule
0.000
Number of heavy atoms
46
TPSA
(Topological Polar Surface Area) 
20.230 Å2
Source organisms
Haloarcula japonica (Ref.621) - Archaea: Euryarchaeota, triangular, disc-shaped, extremely halophilic archaeon that requires high concentrations of NaCl for growth
References
  • Ref.621 : Ying Yang, Rie Yatsunami, Ai Ando, Nobuhiro Miyoko, Toshiaki Fukui, Shinichi Takaichi, Satoshi Nakamura, "Complete Biosynthetic Pathway of the C50 Carotenoid Bacterioruberin from Lycopene in the Extremely Halophilic Archaeon Haloarcula japonica", Journal of Bacteriology, May 2015 Volume 197 Number 9.
  • CAS
    24292-28-2
    Links to other DB
    KNApSAcK: C00023079

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