Structure Database (LMSD)

Common Name
Neodidymellioic acid D
Systematic Name
3,7,11,15,19,23,27,31,35-nonamethyl-15,19,23,27,31,34,35-heptahydroxy-hexatriaconta-2E,6E,10E-trienoic acid
Synonyms
LM ID
LMPR01080062
Formula
C45H84O9
Exact Mass
Calculate m/z
768.611535
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)
HHOTXPIKKPWDSI-ISRWGHBDSA-N
InChi (Click to copy)
InChI=1S/C45H84O9/c1-35(20-12-21-37(3)34-39(47)48)18-11-19-36(2)22-13-24-41(6,50)25-14-26-42(7,51)27-15-28-43(8,52)29-16-30-44(9,53)31-17-32-45(10,54)33-23-38(46)40(4,5)49/h19-20,34,38,46,49-54H,11-18,21-33H2,1-10H3,(H,47,48)/b35-20+,36-19+,37-34+
SMILES (Click to copy)
C(=O)(/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

Calculated Physicochemical Properties

Heavy Atoms 54
Rings
Aromatic Rings
Rotatable Bonds 31
Van der Waals Molecular Volume 855.61
Topological Polar Surface Area 178.91
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 9
logP 10.99
Molar Refractivity 224.87

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