Structure Database (LMSD)

Common Name
Cucumariaxanthin B
Systematic Name
(5S,6S,4'S,5'S,6'S)-(9Z,9'Z)-4'-hydroxy-5,6,5',6'-tetrahydro-β,β-caroten-4-one
Synonyms
LM ID
LMPR01070818
Formula
C42H60O2
Exact Mass
Calculate m/z
596.45933
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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
Cucumaria (#28832)
Holothuroidea (#7705)
Novel marine di-Z-carotenoids: cucumariaxanthins A, B, and C from the sea cucumber Cucumaria japonica.,
J Nat Prod, 1996
Pubmed ID: 8984150

String Representations

InChiKey (Click to copy)
LKHTYVDWRPTSBR-OBHFRCHUSA-N
InChi (Click to copy)
InChI=1S/C42H60O2/c1-31(20-15-21-33(3)19-13-14-24-37-35(5)39(43)27-29-41(37,7)8)17-11-12-18-32(2)22-16-23-34(4)25-26-38-36(6)40(44)28-30-42(38,9)10/h11-26,35-39,43H,27-30H2,1-10H3/b12-11+,19-13+,20-15+,22-16+,24-14+,26-25+,31-17+,32-18+,33-21-,34-23-/t35-,36-,37-,38-,39-/m0/s1
SMILES (Click to copy)
C1C(C)(C)[C@@H](/C=C/C(/C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C=C/[C@H]2[C@H](C)[C@@H](O)CCC2(C)C)[C@H](C)C(=O)C1

Other Databases

PubChem CID
162893677
Carotenoid ID
CA01049

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 2
Aromatic Rings
Rotatable Bonds 11
Van der Waals Molecular Volume 698.98
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 11.47
Molar Refractivity 192.73

Admin

Created at
17th Nov 2021
Updated at
14th Dec 2021