Structure Database (LMSD)

Common Name
Neodidymellioic acid C
Systematic Name
3,7,11,15,19,23,27,31,35-nonamethyl-34,35-epoxy-3,15,19,23,27,31-hexahydroxy-hexatriaconta-6E,10E-dienoic acid
Synonyms
LM ID
LMPR01080061
Formula
C45H84O9
Exact Mass
Calculate m/z
768.611537
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
Polyterpenes [PR0108]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Neodidymelliopsis negundinis (#2233985)
Dothideomycetes (#147541)
Cytotoxic Polyhydroxy-Isoprenoids from Neodidymelliopsis negundinis.,
J Nat Prod, 2024
Pubmed ID: 38351796

String Representations

InChiKey (Click to copy)
LYAIOSLMTLLXHE-MEFOYZMMSA-N
InChi (Click to copy)
InChI=1S/C45H84O9/c1-35(18-11-19-36(2)21-13-24-45(10,53)34-38(46)47)20-12-23-40(5,48)25-14-26-41(6,49)27-15-28-42(7,50)29-16-30-43(8,51)31-17-32-44(9,52)33-22-37-39(3,4)54-37/h18,21,37,48-53H,11-17,19-20,22-34H2,1-10H3,(H,46,47)/b35-18+,36-21+
SMILES (Click to copy)
C(=O)(CC(O)(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

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 1
Aromatic Rings
Rotatable Bonds 31
Van der Waals Molecular Volume 845.89
Topological Polar Surface Area 171.21
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 9
logP 11.52
Molar Refractivity 223.51

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Created at
6th Mar 2024
Updated at
6th Mar 2024