Structure Database (LMSD)
Common Name
Neodidymellioic acid A
Systematic Name
3,7,11,15,19,23,27,31,35-nonamethyl-11,15,19,23,27,31-hexahydroxy-hexatriaconta-2E,6E,34-trienoic acid
Synonyms
3D model of Neodidymellioic acid 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)
CLJRROCOPMTUFD-KUDLJOSKSA-N
InChi (Click to copy)
InChI=1S/C45H84O8/c1-36(2)19-12-23-40(5,48)25-14-27-42(7,50)29-16-31-44(9,52)33-18-34-45(10,53)32-17-30-43(8,51)28-15-26-41(6,49)24-13-22-37(3)20-11-21-38(4)35-39(46)47/h19-20,35,48-53H,11-18,21-34H2,1-10H3,(H,46,47)/b37-20+,38-35+
SMILES (Click to copy)
C(=O)(/C=C(\C)/CC/C=C(\C)/CCCC(O)(C)CCCC(O)(C)CCCC(O)(C)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CC/C=C(\C)/C)O
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
53
Rings
Aromatic Rings
Rotatable Bonds
31
Van der Waals Molecular Volume
846.82
Topological Polar Surface Area
158.68
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
8
logP
11.74
Molar Refractivity
222.97
Admin
Created at
6th Mar 2024
Updated at
6th Mar 2024