Structure Database (LMSD)
Common Name
Neodidymellioside A
Systematic Name
1-O-β-D-mannopyranosyl-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2E,6E,10E-triene-1,15,19,23,27,31,34,35-octol
Synonyms
- Glisoprenin F mannoside
3D model of Neodidymellioside A
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)
LDRPOZPWSVFBHZ-MRHHDEGRSA-N
InChi (Click to copy)
InChI=1S/C51H96O13/c1-37(19-12-21-39(3)24-35-63-45-44(56)43(55)42(54)40(36-52)64-45)18-11-20-38(2)22-13-25-47(6,58)26-14-27-48(7,59)28-15-29-49(8,60)30-16-31-50(9,61)32-17-33-51(10,62)34-23-41(53)46(4,5)57/h19-20,24,40-45,52-62H,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)CCC(O)C(O)(C)C)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1
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
64
Rings
1
Aromatic Rings
Rotatable Bonds
34
Van der Waals Molecular Volume
984.85
Topological Polar Surface Area
243.06
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
13
logP
10.73
Molar Refractivity
260.49
Admin
Created at
5th Mar 2024
Updated at
5th Mar 2024