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Entry
CA00564                                                            

Classification
Carotenoid Name
Astacein;
Astacin dipalmitate
IUPAC name 3,3'-Dihexadecanoyloxy-2,3,2',3'-tetradehydro-beta,beta-carotene-4,4'-dione
Formula
C72H110O6
Molecular Weight 
1071.6 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
15 including two ketones and one ester (15 in total)
Number of
conjugated multiple bonds 
15 including two ketones and one ester (15 in total)
Isomers 
InChI
InChI=1S/C72H110O6/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-67(73)77-65-55-71(9,10)63(61(7)69(65)75)53-51-59(5)47-41-45-57(3)43-39-40-44-58(4)46-42-48-60(6)52-54-64-62(8)70(76)66(56-72(64,11)12)78-68(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-55,66H,13-38,49-50,56H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,57-43+,58-44+,59-47+,60-48+
InChIKey
ASRRJBNPMIYZMP-CHSCTOIBSA-N
Canonical SMILES
CCCCCCCCCCCCCCCC(=O)OC1CC(C)(C)C(=C(C1=O)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C(=O)C(=CC1(C)C)OC(=O)CCCCCCCCCCCCCCC)\C)\C)/C)/C
XLogP
26.220
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
6
LipinskiFailures
2
Complexity of molecule
0.160
Number of heavy atoms
78
TPSA
(Topological Polar Surface Area) 
86.740 Å2
Source organisms
Acanthodiaptomus yamanacensis (Ref.304) - Crustacean
References
  • Ref.304 : 上野 清, 杉野 目晴貞, 渡邊 成人, 日本化學會誌, Vol. 56 (1935) No. 10 P 1199-1204, "Acanthodiaptomus yamanacensis Brehm (浮游撓脚類(甲殼類)の一種)の色素に就て(第一報)".
  • CAS
    579-14-6
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