Structure Database (LMSD)

H O O OH O O H
Systematic Name
3,7,11-Trioxo-5α-lanosta-8,24(E)-dien-26-oic acid
Synonyms
LM ID
LMPR0106050012
Formula
C30H42O5
Exact Mass
Calculate m/z
482.303225
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
YKBGDHRTEYNXDH-PJIGFUFZSA-N
InChi (Click to copy)
InChI=1S/C30H42O5/c1-17(9-8-10-18(2)26(34)35)19-11-14-29(6)25-20(31)15-22-27(3,4)23(33)12-13-28(22,5)24(25)21(32)16-30(19,29)7/h10,17,19,22H,8-9,11-16H2,1-7H3,(H,34,35)/b18-10+/t17-,19-,22+,28+,29+,30-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)C3C(=O)C[C@]4(C)[C@]([C@@H](CC/C=C(\C)/C(=O)O)C)([H])CC[C@@]4(C)C=3C(=O)C[C@@]2([H])C(C)(C)C(=O)C1

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

Other Databases

PubChem CID
71530780

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 506.23
Topological Polar Surface Area 88.51
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 6.11
Molar Refractivity 134.62

Admin

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