Structure Database (LMSD)

Common Name
Rhombifoliamide
Systematic Name
N-(2R-hydroxypentacosanoyl)-4R-hydroxy-sphing-10E-enine
Synonyms
  • (2S,2'R,3S,4R,10E)-N-[2'-hydroxypentacosanoyl]-2-amino-octadec-10-ene-1,3,4-triol
  • Cer(t18:1(10E)/25:0(2OH[R]))
LM ID
LMSP02030085
Formula
Exact Mass
Calculate m/z
695.642774
Sum Composition
Abbrev Chains
Cer 18:1;O3/25:0;O
Status
Active

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Sida rhombifolia (#108377)
Magnoliopsida (#3398)
Chemical constituents of two Cameroonian medicinal plants: Sida rhombifolia L. and Sida acuta Burm. f. (Malvaceae) and their antiplasmodial activity.,
Nat Prod Res, 2021
Pubmed ID: 34121522

String Representations

InChiKey (Click to copy)
CTQCXVKPVHUEJO-PUKJDGGFSA-N
InChi (Click to copy)
InChI=1S/C43H85NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(47)43(49)44-39(38-45)42(48)40(46)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h16,26,39-42,45-48H,3-15,17-25,27-38H2,1-2H3,(H,44,49)/b26-16+/t39-,40+,41+,42-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC([C@H](O)CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCC/C=C/CCCCCCC

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 49
Rings
Aromatic Rings
Rotatable Bonds 39
Van der Waals Molecular Volume 802.13
Topological Polar Surface Area 110.02
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 12.45
Molar Refractivity 212.42

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Created at
25th Aug 2021
Updated at
25th Aug 2021