Structure Database (LMSD)

Common Name
Neodidymellioic acid B
Systematic Name
3,7,11,15,19,23,27,31,35-nonamethyl-11,15,19,23,27,31,34,35-octahydroxy-hexatriaconta-2E,6E-dienoic acid
Synonyms
LM ID
LMPR01080060
Formula
C45H86O10
Exact Mass
Calculate m/z
786.622102
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)
HKPYNYLQKDVJLH-CWMVZYCVSA-N
InChi (Click to copy)
InChI=1S/C45H86O10/c1-35(18-11-19-36(2)34-38(47)48)20-12-22-40(5,50)23-13-24-41(6,51)25-14-26-42(7,52)27-15-28-43(8,53)29-16-30-44(9,54)31-17-32-45(10,55)33-21-37(46)39(3,4)49/h18,34,37,46,49-55H,11-17,19-33H2,1-10H3,(H,47,48)/b35-18+,36-34+
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)CCC(O)C(O)(C)C)O

Calculated Physicochemical Properties

Heavy Atoms 55
Rings
Aromatic Rings
Rotatable Bonds 32
Van der Waals Molecular Volume 867.04
Topological Polar Surface Area 199.14
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 10
logP 10.47
Molar Refractivity 226.87

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