LIPID MAPS

Structure Database (LMSD)

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Systematic Name

ergosta-7,22E-dien-3β,5α,6β,9α,14α,25-hexol

Synonyms

(22E,24R)-3β,5α,6β,9α,14α,25-hexhydroxyergosta-7,22-diene

LM ID

LMST01031156

Formula

C₂₈H₄₆O₆

Exact Mass

Calculate m/z

478.32944

Sum Composition

ST 28:2;O6

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

WUGVEUQPAGDHKP-NOORCJTRSA-N

InChi (Click to copy)

InChI=1S/C28H46O6/c1-17(7-8-18(2)23(3,4)31)20-10-12-26(32)21-15-22(30)28(34)16-19(29)9-11-25(28,6)27(21,33)14-13-24(20,26)5/h7-8,15,17-20,22,29-34H,9-14,16H2,1-6H3/b8-7+/t17-,18+,19+,20-,22-,24-,25-,26-,27-,28+/m1/s1

SMILES (Click to copy)

C1[C@]2(C)[C@@]3(O)CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/[C@H](C)C(O)(C)C)CC[C@@]4(O)C3=C[C@@H](O)[C@@]2(O)C[C@@H](O)C1

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Conocybe siliginea (#373326)

Agaricomycetes (#155619)

Two highly oxygenated Ergosterols from cultures of the Basidiomycete Conocybe siliginea.,
Nat Prod Res, 2019

Pubmed ID: 30580694

Other Databases

PubChem CID

171120149

Calculated Physicochemical Properties

Heavy Atoms 34

Rings 4

Aromatic Rings 0

Rotatable Bonds 4

Van der Waals Molecular Volume 490.98

Topological Polar Surface Area 121.38

Hydrogen Bond Donors 6

Hydrogen Bond Acceptors 6

logP 4.56

Molar Refractivity 133.81

Admin

Created at

26th Aug 2020

Updated at