Structure Database (LMSD)

Common Name
Halocynthiaxanthin 3'-acetate
Systematic Name
(3S,5R,6S,3'R)-5,6-Epoxy-3'-ethanoyloxy-3-hydroxy-7',8'-didehydro-5,6,7,8-tetrahydro-β,β-caroten-8-one
Synonyms
LM ID
LMPR01070832
Formula
C42H56O5
Exact Mass
Calculate m/z
640.412776
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra
View NP-MRD ID(NMR) spectrum

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
Ruditapes philippinarum (#129788)
Bivalvia (#6544)
Carotenoids in clams, Ruditapes philippinarum and Meretrix petechialis.,
J Agric Food Chem, 2010
Pubmed ID: 20397729

String Representations

InChiKey (Click to copy)
ZXBKJGIDFYDFMF-KCMHMNNUSA-N
InChi (Click to copy)
InChI=1S/C42H56O5/c1-29(18-14-19-31(3)22-23-37-33(5)24-36(46-34(6)43)27-39(37,7)8)16-12-13-17-30(2)20-15-21-32(4)38(45)28-42-40(9,10)25-35(44)26-41(42,11)47-42/h12-21,35-36,44H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t35-,36+,41+,42-/m0/s1
SMILES (Click to copy)
C(=O)(C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC1=C(C)C[C@@H](OC(=O)C)CC1(C)C

Other Databases

PubChem CID
134785909
Carotenoid ID
CA00556

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 3
Aromatic Rings
Rotatable Bonds 11
Van der Waals Molecular Volume 710.35
Topological Polar Surface Area 76.13
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 10.33
Molar Refractivity 194.41

Admin

Created at
17th Nov 2021
Updated at
16th Dec 2021