Structure Database (LMSD)

Common Name
Novaeguinoside B
Systematic Name
(25R)-6α-(4-O-sulfonato-β-D-quinovopyranosyloxy)-3β-sulfoxy-5α-campest-9(11),22E-dien-26-oyl taurine
Synonyms
  • (20R,22E,24R,25R)-6alpha-O-(4-O-sulfato-beta-D-quinovopyranosyl)-24-methyl-3beta-O-sulfato-5alpha-cholest-9(11),22-dien-26-oic acid (2-sulfethyl)amide
LM ID
LMST05050023
Status
Active
Exact Mass
Calculate m/z
873.29452
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
IBYRZMBYRVJCEF-XXWGISQNSA-N
InChi (Click to copy)
InChI=1S/C36H59NO17S3/c1-19(21(3)33(40)37-15-16-50-55(41,42)43)7-8-20(2)25-9-10-26-24-18-29(52-34-31(39)30(38)32(22(4)51-34)54-57(47,48)49)28-17-23(53-56(44,45)46)11-13-36(28,6)27(24)12-14-35(25,26)5/h7-8,12,19-26,28-32,34,38-39H,9-11,13-18H2,1-6H3,(H,37,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)/b8-7+/t19-,20-,21-,22-,23+,24+,25-,26+,28-,29+,30-,31-,32-,34+,35-,36-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)C3=CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/[C@@H](C)[C@@H](C)C(NCCOS(=O)(=O)O)=O)CC[C@@]4([H])[C@]3([H])C[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OS(=O)(=O)O)[C@@H](C)O3)[C@@]2([H])C[C@@H](OS(=O)(=O)O)C1

References

Reference
Marine natural products
John W. Blunt, Brent R. Copp, Murray H. G. Munro,
Peter T. Northcote and Michele R. Prinsep
Nat. Prod. Rep., 2011, 28, 196-268

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Culcita novaeguineae (#31170)
Asteroidea (#7588)
Marine natural products.,
Nat Prod Rep, 2011
Pubmed ID: 21152619

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 5
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 777.60
Topological Polar Surface Area 280.89
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 18
logP 9.13
Molar Refractivity 206.07

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Created at
-
Updated at
6th Jul 2020