Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00740   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00740                                                            

Classification
Carotenoid Name
Mytiloxanthinone
IUPAC name 3,8'-Dihydroxy-7,8-didehydro-beta,kappa-carotene-3',6'-dione
Formula
C40H52O4
Molecular Weight 
596.816 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9 including one ketone (9 in total)
Number of
conjugated multiple bonds 
11 including one ketone (11 in total)
Isomers 
InChI
InChI=1S/C40H52O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33,41,43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,40?/m1/s1
InChIKey
AEOORGIQHLESFZ-NTZXCPIOSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C(=C\C(=O)C1(C)CC(=O)CC1(C)C)\O)/C)/C)/C=C/C=C(/C#CC1=C(C)C[C@H](CC1(C)C)O)\C
XLogP
8.735
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
1
Complexity of molecule
0.312
Number of heavy atoms
44
TPSA
(Topological Polar Surface Area) 
74.600 Å2
Source organisms
Styela clava  - Tunicate
References

CAS
83746-66-1
Links to other DB
KNApSAcK: C00023062
LipidBank: VCA0078
MassBank: CA000083

   Search other references with Google Scholar