Structure Database (LMSD)

Common Name
Fomentarol D
Systematic Name
3β,25-dihydroxy-15α-O-β-d-glucopyranosylergosta-7,22-dien-6-one
Synonyms
LM ID
LMST01031229
Formula
C34H54O9
Exact Mass
Calculate m/z
606.376785
Sum Composition
ST 28:3;O4;Hex
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Fomes fomentarius (#40442)
Agaricomycetes (#155619)
Fomentarols A–D, sterols from the polypore macrofungus Fomes fomentarius,
Phytochemistry, 2013

String Representations

InChiKey (Click to copy)
MMWWBXILAPWVEK-SDCDWHJDSA-N
InChi (Click to copy)
InChI=1S/C34H54O9/c1-17(7-8-18(2)32(3,4)41)22-15-25(42-31-30(40)29(39)28(38)26(16-35)43-31)27-20-14-24(37)23-13-19(36)9-11-33(23,5)21(20)10-12-34(22,27)6/h7-8,14,17-19,21-23,25-31,35-36,38-41H,9-13,15-16H2,1-6H3/b8-7+/t17-,18+,19+,21+,22-,23-,25+,26-,27-,28-,29+,30-,31-,33-,34-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/[C@H](C)C(O)(C)C)C[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)[C@@]4([H])C3=CC(=O)[C@@]2([H])C[C@@H](O)C1

Other Databases

PubChem CID
71734693

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings
Rotatable Bonds 7
Van der Waals Molecular Volume 606.15
Topological Polar Surface Area 158.98
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 5.08
Molar Refractivity 163.96

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Created at
18th Jan 2022
Updated at
18th Jan 2022