Structure Database (LMSD)

Systematic Name
Ethyl 3,7,11,12,15,23-hexaoxo-5α-lanost-8-en-26-oate
Synonyms
  • 3,7,11,12,15,23-Hexaoxo-5alpha-lanosta-8-ene-26-oic acid ethyl ester
LM ID
LMPR0106050015
Formula
C32H42O8
Exact Mass
Calculate m/z
554.28797
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Lanostane triterpenoids [PR010605]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Taiwanofungus camphoratus (#2696576)
Agaricomycetes (#155619)
Lanostane triterpenoids and sterols from Antrodia camphorata.,
Phytochemistry, 2012
Pubmed ID: 22999074

String Representations

InChiKey (Click to copy)
BOKKJSLANHYHCM-OMSYNNOCSA-N
InChi (Click to copy)
InChI=1S/C32H42O8/c1-9-40-28(39)17(3)13-18(33)12-16(2)19-14-23(36)32(8)24-20(34)15-21-29(4,5)22(35)10-11-30(21,6)25(24)26(37)27(38)31(19,32)7/h16-17,19,21H,9-15H2,1-8H3/t16-,17?,19-,21+,30+,31+,32+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)C3C(=O)C(=O)[C@]4(C)[C@]([C@@H](CC(=O)CC(C)C(=O)OCC)C)([H])CC(=O)[C@@]4(C)C=3C(=O)C[C@@]2([H])C(C)(C)C(=O)C1

Other Databases

PubChem CID
71530783

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 4
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 561.92
Topological Polar Surface Area 128.72
Hydrogen Bond Donors
Hydrogen Bond Acceptors 8
logP 4.49
Molar Refractivity 145.30

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Created at
11th Aug 2023
Updated at
11th Aug 2023