Structure Database (LMSD)

OH O O OH O O
Common Name
19'-Hexanoyloxyisomytiloxanthin
Systematic Name
Synonyms
LM ID
LMPR01070058
Formula
C46H64O6
Exact Mass
Calculate m/z
712.47029
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
LIBOJHYHDLWKKI-XFTVYCRLSA-N
InChi (Click to copy)
InChI=1S/C46H64O6/c1-11-12-13-24-43(50)52-32-38(25-26-41-36(5)27-39(47)29-44(41,7)8)23-17-21-34(3)19-15-14-18-33(2)20-16-22-35(4)42(49)31-46(51)37(6)28-40(48)30-45(46,9)10/h14-23,37,39,47,51H,11-13,24,27-32H2,1-10H3/b15-14+,20-16+,21-17+,33-18+,34-19+,35-22+,38-23-/t37-,39-,46-/m1/s1
SMILES (Click to copy)
C(/C(=O)C[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/COC(CCCCC)=O)\C#CC1=C(C)C[C@@H](O)CC1(C)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mytilus edulis (#6550)
Bivalvia (#6544)
Animal carotenoids. 32. Carotenoids of Mytilus edulis (edible mussel).,
Acta Chem Scand B, 1988
Pubmed ID: 3227741

Other Databases

LIPIDBANK ID
VCA0056
PubChem CID
16061209
Carotenoid ID
CA00558

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 2
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 798.06
Topological Polar Surface Area 100.90
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 10.62
Molar Refractivity 214.65

Admin

Created at
-
Updated at
-