Structure Database (LMSD)
Common Name
Neodidymellioside B
Systematic Name
1-O-β-D-mannopyranosyl-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2E,6E,10E-triene-1,15,19,23,27,31-hexahydroxy-34,35-epoxide
Synonyms
3D model of Neodidymellioside B
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
JUOANPYYLHTFGA-MRHHDEGRSA-N
InChi (Click to copy)
InChI=1S/C51H94O12/c1-37(19-12-21-39(3)24-35-61-45-44(55)43(54)42(53)40(36-52)62-45)18-11-20-38(2)22-13-25-47(6,56)26-14-27-48(7,57)28-15-29-49(8,58)30-16-31-50(9,59)32-17-33-51(10,60)34-23-41-46(4,5)63-41/h19-20,24,40-45,52-60H,11-18,21-23,25-36H2,1-10H3/b37-19+,38-20+,39-24+/t40-,41?,42-,43+,44+,45-,47?,48?,49?,50?,51?/m1/s1
SMILES (Click to copy)
C(/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCCC(O)(C)CCCC(O)(C)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC1OC1(C)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)CO
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Neodidymelliopsis negundinis
(#2233985)
Dothideomycetes
(#147541)
Cytotoxic Polyhydroxy-Isoprenoids from Neodidymelliopsis negundinis.,
J Nat Prod, 2024
J Nat Prod, 2024
Pubmed ID:
38351796
Calculated Physicochemical Properties
Heavy Atoms
63
Rings
2
Aromatic Rings
Rotatable Bonds
33
Van der Waals Molecular Volume
963.70
Topological Polar Surface Area
215.13
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
12
logP
11.77
Molar Refractivity
257.14
Admin
Created at
5th Mar 2024
Updated at
5th Mar 2024