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Entry
CA00668                                                            

Classification
Carotenoid Name
6'-Hydroxysiphonaxanthin dodecenoate
IUPAC name (3R,3'R)-19-(trans-Dodec-2-enoyloxy)-3,3',6'-trihydroxy-7,8-dihydro-beta,epsilon-caroten-8-one
Formula
C52H76O6
Molecular Weight 
797.128 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/C52H76O6/c1-11-12-13-14-15-16-17-18-19-30-49(56)58-38-44(48(55)35-47-42(5)33-45(53)36-50(47,7)8)29-23-28-40(3)25-21-20-24-39(2)26-22-27-41(4)31-32-52(57)43(6)34-46(54)37-51(52,9)10/h19-32,34,45-46,53-54,57H,11-18,33,35-38H2,1-10H3/b21-20+,26-22+,28-23+,30-19+,32-31+,39-24+,40-25+,41-27+,44-29+/t45-,46+,52?/m1/s1
InChIKey
YBRKDGDMFQLLGO-UZDZDAFBSA-N
Canonical SMILES
CCCCCCCCC/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
12.220
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
6
LipinskiFailures
2
Complexity of molecule
0.224
Number of heavy atoms
58
TPSA
(Topological Polar Surface Area) 
104.060 Å2
Source organisms
Pyramimonas amylifer  - Green alga: Prasinophyte
References

CAS
189073-54-9
Links to other DB
LipidBank: VCA1123

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