Structure Database (LMSD)

Common Name
neodidymelliol A
Systematic Name
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2E,6E-diene-1,15,19,23,27,31,34,35-octol
Synonyms
LM ID
LMPR01080057
Formula
C51H98O13
Exact Mass
Calculate m/z
918.700745
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)
QEARTYFPCHUZCM-CHPIFKKYSA-N
InChi (Click to copy)
InChI=1S/C51H98O13/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/h19,24,38,40-45,52-62H,11-18,20-23,25-36H2,1-10H3/b37-19+,39-24+/t38?,40-,41?,42-,43+,44+,45-,47?,48?,49?,50?,51?/m1/s1
SMILES (Click to copy)
C(/C=C(\C)/CC/C=C(\C)/CCCC(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

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 1
Aromatic Rings
Rotatable Bonds 35
Van der Waals Molecular Volume 987.49
Topological Polar Surface Area 243.06
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 13
logP 10.81
Molar Refractivity 260.52

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Created at
5th Mar 2024
Updated at
5th Mar 2024