Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00766   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00766                                                            

Classification
Carotenoid Name
19-Hexanoyloxymytiloxanthin
IUPAC name (3R,3'S,5'R)-19-Hexanoyloxy-3,3',8'-trihydroxy-7,8-didehydro-beta,kappa-caroten-6'-one
Formula
C44H62O5
Molecular Weight 
670.936 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
8 including one ketone (8 in total)
Number of
conjugated multiple bonds 
10 including one ketone (10 in total)
Isomers 
InChI
InChI=1S/C44H62O5/c1-11-12-13-24-40(47)49-31-36(25-26-39-35(5)27-37(45)28-42(39,6)7)23-17-21-33(3)19-15-14-18-32(2)20-16-22-34(4)41(48)44(10)30-38(46)29-43(44,8)9/h14-23,37-38,45-46H,11-13,24,27-31H2,1-10H3/b15-14+,20-16+,21-17+,32-18+,33-19+,34-22+,36-23-/t37-,38+,44+/m1/s1
InChIKey
UFJHVUSMBZODAC-XBXWJTEKSA-N
Canonical SMILES
CCCCCC(=O)OC/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C(=O)[C@]1(C)C[C@H](CC1(C)C)O)/C)/C)\C)/C#CC1=C(C)C[C@H](CC1(C)C)O
XLogP
9.983
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
5
LipinskiFailures
2
Complexity of molecule
0.252
Number of heavy atoms
49
TPSA
(Topological Polar Surface Area) 
83.830 Å2
Source organisms
Phakellia steliderma  - Sea sponge
References

CAS
-
Links to other DB

   Search other references with Google Scholar