Structure Database (LMSD)

Common Name
6-Epiheteroxanthin
Systematic Name
(3S,5R,6S,3'R)-7',8'-Didehydro-5,6-dihydro-β,β-carotene-3,5,6,3'-tetrol
Synonyms
LM ID
LMPR01070670
Formula
C40H56O4
Exact Mass
Calculate m/z
600.41786
Status
Curated
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

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Corbicula (#45948)
Bivalvia (#6544)
Carotenoids in three species of Corbicula Clams, Corbicula japonica, Corbicula sandai, and Corbicula sp. (Chinese Freshwater Corbicula Clam).,
J Agric Food Chem, 2005
Pubmed ID: 16218688

String Representations

InChiKey (Click to copy)
ZEXQVPRPMQVOFT-GHIQLMQGSA-N
InChi (Click to copy)
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40(44)38(8,9)27-35(42)28-39(40,10)43/h11-20,23-24,34-35,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1
SMILES (Click to copy)
C1C(C)(C)[C@@](O)(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC2=C(C)C[C@@H](O)CC2(C)C)[C@](C)(O)C[C@H]1O

Other Databases

PubChem CID
11664389
Carotenoid ID
CA00965

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 2
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 681.96
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 9.31
Molar Refractivity 187.73

Admin

Created at
17th Nov 2021
Updated at
2nd Dec 2021