Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00665   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00665                                                            

Classification
Carotenoid Name
6'-Hydroxysiphonaxanthin decenoate
IUPAC name (3R,3'R,6'-)-19-(trans-Dec-2-enoyloxy)-3,3',6'-trihydroxy-7,8-dihydro-beta,epsilon-caroten-8-one
Formula
C50H72O6
Molecular Weight 
769.076 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9 and 2 (11 in total)
Number of
conjugated multiple bonds 
9 and 2 (11 in total)
Isomers 
InChI
InChI=1S/C50H72O6/c1-11-12-13-14-15-16-17-28-47(54)56-36-42(46(53)33-45-40(5)31-43(51)34-48(45,7)8)27-21-26-38(3)23-19-18-22-37(2)24-20-25-39(4)29-30-50(55)41(6)32-44(52)35-49(50,9)10/h17-30,32,43-44,51-52,55H,11-16,31,33-36H2,1-10H3/b19-18+,24-20+,26-21+,28-17+,30-29+,37-22+,38-23+,39-25+,42-27+/t43-,44+,50?/m1/s1
InChIKey
WCYKTJZLELFYNE-GLVWCKTMSA-N
Canonical SMILES
CCCCCCC/C=C/C(=O)OC/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C1(O)C(=C[C@@H](CC1(C)C)O)C)/C)/C)\C)/C(=O)CC1=C(C)C[C@H](CC1(C)C)O
XLogP
11.082
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
6
LipinskiFailures
2
Complexity of molecule
0.234
Number of heavy atoms
56
TPSA
(Topological Polar Surface Area) 
104.060 Å2
Source organisms
Pyramimonas amylifera  - Green alga: Prasinophyte
References

CAS
189073-55-0
Links to other DB

   Search other references with Google Scholar