Structure Database (LMSD)

Common Name
Astacein
Systematic Name
3,3'-Dihexadecanoyloxy-2,3,2',3'-tetradehydro-β,β-carotene-4,4'-dione
Synonyms
  • Astacin dipalmitate
LM ID
LMPR01070851
Formula
C72H110O6
Exact Mass
Calculate m/z
1070.83024
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Acanthodiaptomus (#452305)
Hexanauplia (#72037)
On the Colouring Matters of Acanthodiaptomus yamanacensis Brehm,
NIPPON KAGAKU KAISHI, 1935

String Representations

InChiKey (Click to copy)
ASRRJBNPMIYZMP-CHSCTOIBSA-N
InChi (Click to copy)
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+
SMILES (Click to copy)
CCCCCCCCCCCCCCCC(=O)OC1C(=O)C(C)=C(C(C)(C)C1)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1C(C)(C)C=C(OC(=O)CCCCCCCCCCCCCCC)C(=O)C=1C

Other Databases

PubChem CID
171119340
Carotenoid ID
CA00564

Calculated Physicochemical Properties

Heavy Atoms 78
Rings 2
Aromatic Rings
Rotatable Bonds 42
Van der Waals Molecular Volume 1239.94
Topological Polar Surface Area 86.74
Hydrogen Bond Donors
Hydrogen Bond Acceptors 6
logP 21.38
Molar Refractivity 333.51

Admin

Created at
17th Nov 2021
Updated at
17th Dec 2021