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Entry
CA00935                                                            

Classification
Carotenoid Name
Sarcinene
IUPAC name 2,2'-Bis-(3-methylbut-2-enyl)-epsilon,epsilon-carotene
Formula
C50H72
Molecular Weight 
673.076 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9
Number of
conjugated multiple bonds 
9
Isomers 
InChI
InChI=1S/C50H72/c1-37(2)25-31-45-33-29-43(9)47(49(45,11)12)35-27-41(7)23-17-21-39(5)19-15-16-20-40(6)22-18-24-42(8)28-36-48-44(10)30-34-46(50(48,13)14)32-26-38(3)4/h15-30,35-36,45-48H,31-34H2,1-14H3/b16-15+,21-17+,22-18+,35-27+,36-28+,39-19+,40-20+,41-23+,42-24+
InChIKey
NTGKQTNJZISUML-AEHCAHAESA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1C(=CCC(C1(C)C)CC=C(C)C)C)/C)/C)/C=C/C=C(/C=C/C1C(=CCC(C1(C)C)CC=C(C)C)C)\C
XLogP
19.372
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
0
LipinskiFailures
2
Complexity of molecule
0.246
Number of heavy atoms
50
TPSA
(Topological Polar Surface Area) 
0.000 Å2
Source organisms
Corynebacterium glutamicum (Ref.242) - Actinobacteria: amino acid producing bacteria
References
  • Ref.242 : Krubasik, Philipp; Takaichi, Shinichi; Maoka, Takashi; Kobayashi, Miki; Masamoto, Kazumori; Sandmann, Gerhard, Archives of Microbiology¬†(2001),¬†176(3),¬†217-223., "Detailed biosynthetic pathway to decaprenoxanthin diglucoside in Corynebacterium glutamicum and identification of novel intermediates".
  • CAS
    79490-05-4
    Links to other DB
    KNApSAcK: C00023089

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