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Entry
CA00238                                                            

Classification
Carotenoid Name
1',2'-Dihydro-1'-hydroxytorulene rhamnoside
IUPAC name 1'-Rhamnosyloxy-3',4'-didehydro-1',2'-dihydro-beta,psi-carotene
Formula
C46H66O5
Molecular Weight 
698.988 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12
Number of
conjugated multiple bonds 
12
Isomers 
InChI
InChI=1S/C46H66O5/c1-33(19-12-13-20-34(2)22-16-26-37(5)29-30-40-38(6)28-18-31-45(40,8)9)21-14-23-35(3)24-15-25-36(4)27-17-32-46(10,11)51-44-43(49)42(48)41(47)39(7)50-44/h12-17,19-27,29-30,39,41-44,47-49H,18,28,31-32H2,1-11H3/b13-12+,21-14+,22-16+,24-15+,27-17+,30-29+,33-19+,34-20+,35-23+,36-25+,37-26+/t39-,41-,42+,43+,44+/m0/s1
InChIKey
QLXWCCHBGNMCPE-LGXHBDGYSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/CC(O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)(C)C)\C)\C
XLogP
13.033
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
5
LipinskiFailures
2
Complexity of molecule
0.316
Number of heavy atoms
51
TPSA
(Topological Polar Surface Area) 
79.150 Å2
Source organisms
Sorangium compositum  - Deltaproteobacteria: myxobacterium
References

CAS
-
Links to other DB
LipidBank: VCA1184

   Search other references with Google Scholar