Structure Database (LMSD)

Systematic Name
Methyl 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 methyl ester
LM ID
LMPR0106050014
Formula
C31H40O8
Exact Mass
Calculate m/z
540.27232
Status
Active
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)
DNSUHQKAVILGDE-IBOMGQAISA-N
InChi (Click to copy)
InChI=1S/C31H40O8/c1-15(11-17(32)12-16(2)27(38)39-8)18-13-22(35)31(7)23-19(33)14-20-28(3,4)21(34)9-10-29(20,5)24(23)25(36)26(37)30(18,31)6/h15-16,18,20H,9-14H2,1-8H3/t15-,16?,18-,20+,29+,30+,31+/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)OC)C)([H])CC(=O)[C@@]4(C)C=3C(=O)C[C@@]2([H])C(C)(C)C(=O)C1

Other Databases

PubChem CID
71530782

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 4
Aromatic Rings
Rotatable Bonds 7
Van der Waals Molecular Volume 544.62
Topological Polar Surface Area 128.72
Hydrogen Bond Donors
Hydrogen Bond Acceptors 8
logP 3.82
Molar Refractivity 140.20

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