Structure Database (LMSD)

Common Name
4-Ketonostoxanthin 3-sulfate
Systematic Name
Synonyms
LM ID
LMPR01070160
Formula
C40H54O8S
Exact Mass
Calculate m/z
694.353942
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

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Flavobacterium (#237)
Flavobacteriia (#117743)
New Carotenoid Sulfates Isolated from a Marine Bacterium,
Biosci. Biotechnol. Biochem, 1996

String Representations

InChiKey (Click to copy)
FBGYKZFPASGIAM-LKWSRBIKSA-N
InChi (Click to copy)
InChI=1S/C40H54O8S/c1-26(17-13-19-28(3)21-23-32-30(5)25-34(48-49(45,46)47)37(43)39(32,7)8)15-11-12-16-27(2)18-14-20-29(4)22-24-33-31(6)35(41)36(42)38(44)40(33,9)10/h11-24,34,36-38,42-44H,25H2,1-10H3,(H,45,46,47)/b12-11+,17-13+,18-14+,23-21+,24-22+,26-15+,27-16+,28-19+,29-20+/t34-,36-,37+,38+/m1/s1
SMILES (Click to copy)
C1(=C(C)C(=O)[C@@H](O)[C@H](O)C1(C)C)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](OS(O)(=O)=O)[C@H](O)C1(C)C

Other Databases

LIPIDBANK ID
VCA1078
PubChem CID
16061274

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 2
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 732.99
Topological Polar Surface Area 141.36
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 9.89
Molar Refractivity 199.71

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Created at
-
Updated at
6th Jul 2020