Structure Database (LMSD)

Common Name
Tumulosic acid
Systematic Name
3β,16α-dihydroxy-lanosta-8,24(28)-dien-21-oic acid
Synonyms
LM ID
LMPR0106050011
Status
Active
Exact Mass
Calculate m/z
486.37091
Formula


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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
XADJANKGURNTIA-YEXRKOARSA-N
InChi (Click to copy)
InChI=1S/C31H50O4/c1-18(2)19(3)9-10-20(27(34)35)26-23(32)17-31(8)22-11-12-24-28(4,5)25(33)14-15-29(24,6)21(22)13-16-30(26,31)7/h18,20,23-26,32-33H,3,9-17H2,1-2,4-8H3,(H,34,35)/t20-,23-,24+,25+,26+,29-,30-,31+/m1/s1
SMILES (Click to copy)
C1C[C@H](O)C(C)(C)[C@]2([H])CCC3=C([C@]21C)CC[C@]1(C)[C@@]([H])([C@@H](CCC(=C)C(C)C)C(O)=O)[C@H](O)C[C@]13C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Polyporus tumulosus (#2082149)
Agaricomycetes (#155619)
The chemistry of fungi. Part XXIII. Tumulosic acid,
J Chem Soc, 1954

Other Databases

PubChem CID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 522.66
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 7.33
Molar Refractivity 141.80

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Created at
10th Jun 2022
Updated at
10th Jun 2022