Structure Database (LMSD)

Common Name
Mytiloxanthin
Systematic Name
Synonyms
LM ID
LMPR01070010
Formula
C40H54O4
Exact Mass
Calculate m/z
598.40221
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mytilus edulis (#6550)
Bivalvia (#6544)
Carotenoids and related compounds. Part 41. Structure of mytiloxanthin and synthesis of a cis-isomer,
J. Chem. Soc., Perkin Trans. 1, 1988

String Representations

InChiKey (Click to copy)
WSLGBPCJDUQFND-BBPSKTQQSA-N
InChi (Click to copy)
InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1
SMILES (Click to copy)
C(/C#CC1=C(C)C[C@@H](O)CC1(C)C)(=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C(\O)=C\C(=O)[C@@]1(C[C@@H](O)CC1(C)C)C)\C

Other Databases

CHEBI ID
186207
LIPIDBANK ID
VCA0008
PubChem CID
11365423
Carotenoid ID
CA00741
PDB ID
O1U

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 2
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 679.32
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 9.71
Molar Refractivity 185.82

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Created at
-
Updated at
2nd Oct 2021