Structure Database (LMSD)

Common Name
19-hydroxybufalin-3-(16-hydroxy-palmitate)
Systematic Name
3β,14β,19-trihydroxy-5β-bufa-20,22-dienolide-3β-yl-(16-hydroxy-hexadecanoate)
Synonyms
  • 19-hydroxybufalin-3-(16-hydroxyhexadecenoic acid)
LM ID
LMST01020122
Formula
C40H64O7
Exact Mass
Calculate m/z
656.465205
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Steryl esters [ST0102]
Bufanolides and derivatives [ST0113]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Bufo gargarizans (#30331)
Amphibia (#8292)
Structures and inhibitory activity against breast cancer cells of new bufadienolides from the eggs of toad Bufo bufo gargarizans†,
RSC Adv, 2016

String Representations

InChiKey (Click to copy)
LPPDUYXCQAPSQI-RSXUUICFSA-N
InChi (Click to copy)
InChI=1S/C40H64O7/c1-38-23-21-34-35(40(38,45)25-22-33(38)30-16-19-36(43)46-28-30)18-17-31-27-32(20-24-39(31,34)29-42)47-37(44)15-13-11-9-7-5-3-2-4-6-8-10-12-14-26-41/h16,19,28,31-35,41-42,45H,2-15,17-18,20-27,29H2,1H3/t31-,32+,33-,34+,35-,38-,39-,40+/m1/s1
SMILES (Click to copy)
C1[C@]2(CO)[C@]3(CC[C@]4(C)[C@@]([H])(C5=COC(=O)C=C5)CC[C@]4(O)[C@]3([H])CC[C@]2([H])C[C@@H](OC(CCCCCCCCCCCCCCCO)=O)C1)[H]

Other Databases

PubChem CID
171118804

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 1
Rotatable Bonds 19
Van der Waals Molecular Volume 678.83
Topological Polar Surface Area 117.20
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 10.26
Molar Refractivity 186.03

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Created at
27th Apr 2021
Updated at
27th Apr 2021