LIPID MAPS

Structure Database (LMSD)

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Common Name

Fomentarol B

Systematic Name

3β,5β,6α,7α-tetrahydroxy8α,9α-dihydroergosta-14,22-diene

Synonyms

LM ID

LMST01031228

Formula

C₂₈H₄₆O₄

Exact Mass

Calculate m/z

446.33961

Sum Composition

ST 28:2;O4

Status

Active

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)

RAPOCBSGSDLPRY-FGHZURRLSA-N

InChi (Click to copy)

InChI=1S/C28H46O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)25(31)24(23)30/h7-8,10,16-20,22-25,29-32H,9,11-15H2,1-6H3/b8-7+/t17-,18+,19-,20+,22-,23+,24-,25-,26+,27+,28+/m0/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(C)C)CC=C4[C@@]3([H])[C@H](O)[C@H](O)[C@]2(O)C[C@@H](O)C1

Other Databases

PubChem CID

139586659

Calculated Physicochemical Properties

Heavy Atoms 32

Rings 4

Aromatic Rings

Rotatable Bonds 4

Van der Waals Molecular Volume 473.40

Topological Polar Surface Area 80.92

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 4

logP 5.61

Molar Refractivity 129.79

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Created at

18th Jan 2022

Updated at