LIPID MAPS

Structure Database (LMSD)

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Common Name

Fomentarol A

Systematic Name

3β,5α,6β,14α-tetrahydroxyergosta-7,9(11),22-triene

Synonyms

LM ID

LMST01031227

Formula

C₂₈H₄₄O₄

Exact Mass

Calculate m/z

444.32396

Sum Composition

ST 28:3;O4

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

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

DOI: 10.1016/j.phytochem.2013.05.003

String Representations

InChiKey (Click to copy)

UINOLJHENPVVMP-STGSRIEASA-N

InChi (Click to copy)

InChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)21-11-14-27(31)23-15-24(30)28(32)16-20(29)9-12-26(28,6)22(23)10-13-25(21,27)5/h7-8,10,15,17-21,24,29-32H,9,11-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,24+,25+,26+,27+,28-/m0/s1

SMILES (Click to copy)

C1[C@]2(C)C3=CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/[C@H](C)C(C)C)CC[C@@]4(O)C3=C[C@@H](O)[C@@]2(O)C[C@@H](O)C1

Other Databases

PubChem CID

71734607

Calculated Physicochemical Properties

Heavy Atoms 32

Rings 4

Aromatic Rings 0

Rotatable Bonds 4

Van der Waals Molecular Volume 470.76

Topological Polar Surface Area 80.92

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 4

logP 5.68

Molar Refractivity 129.84

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Created at

18th Jan 2022

Updated at