Structure Database (LMSD)

Common Name
Halocynthiaxanthin
Systematic Name
Synonyms
LM ID
LMPR01070006
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
Halocynthia roretzi (#7729)
Ascidiacea (#7713)
Carotenoids of Sea Squirts. I. New Marine Carotenoids, Halocynthiaxanthin and Mytiloxanthinone from Halocynthia roretzi,
J Chromatog, 1984

String Representations

InChiKey (Click to copy)
CNOIXMULOQWVGR-ABUIXNMTSA-N
InChi (Click to copy)
InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)24-37(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)27-40-38(8,9)25-34(42)26-39(40,10)44-40/h11-20,33-34,41-42H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,34+,39-,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@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)\C

Other Databases

LIPIDBANK ID
VCA0004
PubChem CID
11966451
Carotenoid ID
CA00508

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 3
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 669.60
Topological Polar Surface Area 70.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 9.75
Molar Refractivity 184.86

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Created at
-
Updated at
19th Jul 2021