Structure Database (LMSD)

Common Name
Endertiin A
Systematic Name
3,11-dioxo-5α-lanosta-8,24E-dien-26-al
Synonyms
LM ID
LMST01010404
Formula
C30H44O3
Exact Mass
Calculate m/z
452.329045
Sum Composition
ST 30:5;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Humphreya endertii (#2064963)
Agaricomycetes (#155619)
Endertiins A-B, two lanostane triterpenoids from the fruit bodies of the mushoom Humphreya endertii.,
Nat Prod Res, 2020
Pubmed ID: 32744110

String Representations

InChiKey (Click to copy)
ZROQCPFOIGVEOJ-XKPQIJIDSA-N
InChi (Click to copy)
InChI=1S/C30H44O3/c1-19(18-31)9-8-10-20(2)21-13-16-29(6)22-11-12-24-27(3,4)25(33)14-15-28(24,5)26(22)23(32)17-30(21,29)7/h9,18,20-21,24H,8,10-17H2,1-7H3/b19-9+/t20-,21-,24+,28+,29+,30-/m1/s1
SMILES (Click to copy)
C1CC(=O)C(C)(C)[C@]2([H])CCC3=C([C@]21C)C(=O)C[C@]1(C)[C@@]([H])([C@H](C)CC/C=C(/C=O)\C)CC[C@]13C

Other Databases

PubChem CID
163036287

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 491.29
Topological Polar Surface Area 51.21
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 7.05
Molar Refractivity 132.66

Admin

Created at
4th Aug 2020
Updated at
4th Aug 2020