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Entry
CA01057                                                            

Classification
Carotenoid Name
(2'S)-Deoxymyxol 2'-(2,4-di-O-methyl-alpha-L-fucoside)
IUPAC name (2'S)-2'-(2,4-di-O-methyl-alpha-L-fucosyl)-3',4'-Didehydro-1',2'-dihydro-beta,psi-carotene-1'-ol
Formula
C48H70O6
Molecular Weight 
743.04 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12
Number of
conjugated multiple bonds 
12
Isomers 
InChI
InChI=1S/C48H70O6/c1-34(20-14-15-21-35(2)23-17-26-37(4)29-31-41-39(6)28-19-33-47(41,8)9)22-16-24-36(3)25-18-27-38(5)30-32-42(48(10,11)50)54-46-45(52-13)43(49)44(51-12)40(7)53-46/h14-18,20-27,29-32,40,42-46,49-50H,19,28,33H2,1-13H3/b15-14+,22-16+,23-17+,25-18+,31-29+,32-30+,34-20+,35-21+,36-24+,37-26+,38-27+/t40-,42-,43+,44+,45-,46-/m0/s1
InChIKey
BLYISYDKTSMYSK-GKZFAFHHSA-N
Canonical SMILES
CO[C@@H]1[C@@H](O[C@H]([C@H]([C@H]1O)OC)C)O[C@H](C(O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C)/C
XLogP
12.238
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
6
LipinskiFailures
2
Complexity of molecule
0.290
Number of heavy atoms
54
TPSA
(Topological Polar Surface Area) 
77.380 Å2
Source organisms

References

CAS

Links to other DB
KEGG COMPOUND: C15935
MassBank: CA000088

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